------- Ba122.scf0 -------- --------- :ITE559:559. 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 = 0.17796E+00 :EFG001: EFG = -8.29467 *10**21 V / m**2 V20 TOT/SRF= -7.18339 -0.04187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14733 0.00000 0.00000 4.14733 0.00000 0.00000 0.00000 4.14733 0.00000 0.00000 4.14733 0.00000 0.00000 0.00000 -8.29467 0.00000 0.00000 -8.29467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.03119 *10**21 V / m**2 V20 TOT/SRF= 0.89303 -0.02990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51559 0.00000 0.00000 -0.51559 0.00000 0.00000 0.00000 -0.51559 0.00000 0.00000 -0.51559 0.00000 0.00000 0.00000 1.03119 0.00000 0.00000 1.03119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.32990 *10**21 V / m**2 V20 TOT/SRF= -0.28570 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16495 0.00000 0.00000 0.16495 0.00000 0.00000 0.00000 0.16495 0.00000 0.00000 0.16495 0.00000 0.00000 0.00000 -0.32990 0.00000 0.00000 -0.32990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.604 0.000 0.000 574.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114179E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054573E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3863667E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3863667E-03 :DEN : DENSITY INTEGRALS = -12241.306436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77983 -0.77983 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51987 -0.77983 -0.74004 v5,v5c,v5x -1.51987 -0.77983 -0.74004 :VZERY:v0,v0c,v0x -1.84196 -1.07956 -0.76240 v5,v5c,v5x -1.84196 -1.07956 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846557 -3.3846557 -3.3796526 -3.3796526 -3.3763573 :EIG00006: -3.3752753 -2.0033024 -2.0032812 -2.0032812 -2.0032713 :EIG00011: -2.0032713 -2.0032398 -2.0024086 -2.0023409 -2.0022817 :EIG00016: -2.0021935 -1.4609553 -0.4018657 -0.3579093 -0.3579093 :EIG00021: -0.3150408 -0.1766410 0.1965467 0.2982469 0.3117218 :EIG00026: 0.3117218 0.3519497 0.3781487 0.3781487 0.4543117 :EIG00031: 0.4583138 0.4971828 0.5176015 0.5176015 0.5410823 :EIG00036: 0.6198581 0.7191580 0.7257863 0.7257863 0.7897445 :EIG00041: 0.8521994 0.8796496 0.9022642 0.9595858 0.9595858 :EIG00046: 0.9782685 1.1288369 1.1330526 1.1330526 1.1675399 :EIG00051: 1.1895028 1.1950911 1.1959107 1.1959107 1.2329321 :EIG00056: 1.2329321 1.2870525 1.4078292 1.4078292 1.4771655 :EIG00061: 1.5350543 1.5642214 1.5783657 1.5904018 1.5904018 :EIG00066: 1.6492311 1.8969168 1.9007247 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303452 0.344921 2.00000000 :BAN00027: 27 0.318762 0.361858 2.00000000 :BAN00028: 28 0.335076 0.394351 2.00000000 :BAN00029: 29 0.367869 0.420260 2.00000000 :BAN00030: 30 0.402608 0.457550 2.00000000 :BAN00031: 31 0.411976 0.497278 2.00000000 :BAN00032: 32 0.425956 0.502801 2.00000000 :BAN00033: 33 0.449893 0.531568 1.94042877 :BAN00034: 34 0.462447 0.532316 1.86446570 :BAN00035: 35 0.479376 0.606016 0.12716551 :BAN00036: 36 0.486240 0.632993 0.06794002 :BAN00037: 37 0.561380 0.719158 0.00000000 :BAN00038: 38 0.568721 0.725786 0.00000000 :BAN00039: 39 0.688435 0.842989 0.00000000 :BAN00040: 40 0.754793 0.907263 0.00000000 :BAN00041: 41 0.839233 0.960733 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.078127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8872 4.9566 0.2085 0.0249 1.6594 3.2972 0.0000 0.0393 0.0472 0.0274 0.0947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0343 0.3091 0.1883 0.3127 0.2032 0.3840 0.0240 0.4514 :VZZ001: EFG INSIDE SPHERE 1 = -7.847988 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.016455 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4346 6.1549 0.0268 2.1266 4.3081 0.0000 1.2694 1.2488 1.1991 2.4375 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3040 0.2821 0.3711 0.3173 6.0786 0.4407 0.0205 0.3574 :VZZ002: EFG INSIDE SPHERE 2 = 1.468892 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808589 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1845 1.595110.0167 0.0100 0.5314 1.0638 0.0000 2.0040 2.0044 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3164 1.5775 0.3175 0.0571 0.4231 0.0096 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.163531 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.400321644 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7494060241 = 26.1297296748 sum_i Sigma_oo(i)*n(i)/2= 81.6424194783 *n/2= 81.606509763 :EORB -0.71398114318 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326080241 Ry :2S 001: 2S -431.308865228 Ry :2PP001: 2P* -406.201499968 Ry :2P 001: 2P -378.143579017 Ry :3S 001: 3S -90.233249991 Ry :3PP001: 3P* -79.700396427 Ry :3P 001: 3P -74.276968037 Ry :3DD001: 3D* -55.807573078 Ry :3D 001: 3D -54.651565806 Ry :4S 001: 4S -16.878527373 Ry :4PP001: 4P* -13.050436196 Ry :4P 001: 4P -11.920281134 Ry :4DD001: 4D* -5.670543072 Ry :4D 001: 4D -5.478476801 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280408937 Ry :2S 002: 2S -59.205030197 Ry :2PP002: 2P* -50.907198740 Ry :2P 002: 2P -49.989779690 Ry :3S 002: 3S -5.873786313 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.011 0.000 0.000 -453.011 :1S 003: 1S -860.107156996 Ry :2S 003: 2S -108.239812932 Ry :2PP003: 2P* -96.596343123 Ry :2P 003: 2P -93.909061393 Ry :3S 003: 3S -12.996991789 Ry :3PP003: 3P* -9.085963390 Ry :3P 003: 3P -8.716922027 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 403.090764 0.000000 485343.551590 485746.642354 :RTO002: 2 6.076126 0.000000 15302.946812 15309.022938 :RTO003: 3 41.013516 0.000000 36570.168252 36611.181768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2717356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0757331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0155687 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8077808 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349229 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026740 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0134777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0046708 :DIS : CHARGE DISTANCE ( 0.0134777 for atom 2 spin 1) 0.0082414 :BIG check (qbig,qrms,qtot) 0.449D-02 0.657D-02 0.824D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66639 DISTAN 0.0013270 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0030152 :REDuction and DMIX in Broyd: 1.0837 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556083 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028017 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.971757 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.593 0.000 0.000 121.593 partial forces TOTAL FORCE 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 0.000 121.593 partial forces TOTAL FORCE WITH 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 121.593000000 partial forces ------- Ba122.scf0 -------- --------- :ITE560:560. 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 = 0.17826E+00 :EFG001: EFG = -8.28440 *10**21 V / m**2 V20 TOT/SRF= -7.17450 -0.04162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14220 0.00000 0.00000 4.14220 0.00000 0.00000 0.00000 4.14220 0.00000 0.00000 4.14220 0.00000 0.00000 0.00000 -8.28440 0.00000 0.00000 -8.28440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51016E+00 :EFG002: EFG = 1.04032 *10**21 V / m**2 V20 TOT/SRF= 0.90094 -0.03017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52016 0.00000 0.00000 -0.52016 0.00000 0.00000 0.00000 -0.52016 0.00000 0.00000 -0.52016 0.00000 0.00000 0.00000 1.04032 0.00000 0.00000 1.04032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32613 *10**21 V / m**2 V20 TOT/SRF= -0.28244 -0.00704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16307 0.00000 0.00000 0.16307 0.00000 0.00000 0.00000 0.16307 0.00000 0.00000 0.16307 0.00000 0.00000 0.00000 -0.32613 0.00000 0.00000 -0.32613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 581.221 0.000 0.000 581.221 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112692E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054296E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862847E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862847E-03 :DEN : DENSITY INTEGRALS = -12241.291407 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51952 -0.77945 -0.74008 v5,v5c,v5x -1.51952 -0.77945 -0.74008 :VZERY:v0,v0c,v0x -1.84201 -1.07959 -0.76241 v5,v5c,v5x -1.84201 -1.07959 -0.76241 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2560 E(BOTTOM)= -1.114 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3853322 -3.3853322 -3.3803299 -3.3803299 -3.3770717 :EIG00006: -3.3759900 -2.0032689 -2.0032483 -2.0032483 -2.0032385 :EIG00011: -2.0032385 -2.0032065 -2.0023748 -2.0023075 -2.0022477 :EIG00016: -2.0021601 -1.4606332 -0.4016472 -0.3575791 -0.3575791 :EIG00021: -0.3151581 -0.1766920 0.1964653 0.2978991 0.3113179 :EIG00026: 0.3113179 0.3513766 0.3778694 0.3778694 0.4539207 :EIG00031: 0.4577575 0.4965549 0.5171510 0.5171510 0.5404448 :EIG00036: 0.6201003 0.7190732 0.7256065 0.7256065 0.7897198 :EIG00041: 0.8522945 0.8794804 0.9019927 0.9596625 0.9596625 :EIG00046: 0.9785689 1.1287687 1.1333512 1.1333512 1.1678512 :EIG00051: 1.1896683 1.1953864 1.1961398 1.1961398 1.2328996 :EIG00056: 1.2328996 1.2871580 1.4078736 1.4078736 1.4771134 :EIG00061: 1.5351135 1.5642313 1.5783039 1.5905416 1.5905416 :EIG00066: 1.6493360 1.8968563 1.9006529 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303068 0.344823 2.00000000 :BAN00027: 27 0.318387 0.361593 2.00000000 :BAN00028: 28 0.334678 0.393881 2.00000000 :BAN00029: 29 0.367560 0.419681 2.00000000 :BAN00030: 30 0.402182 0.457007 2.00000000 :BAN00031: 31 0.411478 0.496649 2.00000000 :BAN00032: 32 0.425544 0.502748 2.00000000 :BAN00033: 33 0.449318 0.531128 1.94100612 :BAN00034: 34 0.461884 0.531876 1.86451703 :BAN00035: 35 0.478748 0.605897 0.12697292 :BAN00036: 36 0.485746 0.632863 0.06750393 :BAN00037: 37 0.560815 0.719073 0.00000000 :BAN00038: 38 0.568158 0.725606 0.00000000 :BAN00039: 39 0.688593 0.842916 0.00000000 :BAN00040: 40 0.754905 0.907432 0.00000000 :BAN00041: 41 0.839390 0.960848 0.00000000 Energy to separate low and high energystates: 0.12948 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00796 :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 = 0.60222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.076841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8871 4.9564 0.2076 0.0248 1.6593 3.2971 0.0000 0.0391 0.0471 0.0270 0.0944 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3749 0.0053 -0.2483 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0343 0.3088 0.1882 0.3124 0.2024 0.3835 0.0239 0.4512 :VZZ001: EFG INSIDE SPHERE 1 = -7.846823 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.021215 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3934 6.4346 6.1595 0.0268 2.1266 4.3081 0.0000 1.2704 1.2498 1.1996 2.4397 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0636 -3.3414 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3041 0.2819 0.3710 0.3170 6.0831 0.4402 0.0205 0.3571 :VZZ002: EFG INSIDE SPHERE 2 = 1.446917 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.807444 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1845 1.594110.0166 0.0100 0.5310 1.0631 0.0000 2.0040 2.0044 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2323 0.0177 -0.3572 9.9596 -2.0028 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0787 0.3160 1.5763 0.3172 0.0570 0.4225 0.0096 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.155648 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.415295461 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7494060241 = 26.1297296748 sum_i Sigma_oo(i)*n(i)/2= 81.6424194783 *n/2= 81.606509763 :EORB -0.71398114318 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325696865 Ry :2S 001: 2S -431.308485614 Ry :2PP001: 2P* -406.201119533 Ry :2P 001: 2P -378.143198864 Ry :3S 001: 3S -90.232878561 Ry :3PP001: 3P* -79.700024585 Ry :3P 001: 3P -74.276596660 Ry :3DD001: 3D* -55.807200503 Ry :3D 001: 3D -54.651193386 Ry :4S 001: 4S -16.878169139 Ry :4PP001: 4P* -13.050078659 Ry :4P 001: 4P -11.919924444 Ry :4DD001: 4D* -5.670188611 Ry :4D 001: 4D -5.478122660 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281265529 Ry :2S 002: 2S -59.205875214 Ry :2PP002: 2P* -50.908047260 Ry :2P 002: 2P -49.990627860 Ry :3S 002: 3S -5.874490978 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.637 0.000 0.000 -456.637 :1S 003: 1S -860.107093178 Ry :2S 003: 2S -108.239759183 Ry :2PP003: 2P* -96.596287814 Ry :2P 003: 2P -93.909006293 Ry :3S 003: 3S -12.996954776 Ry :3PP003: 3P* -9.085926761 Ry :3P 003: 3P -8.716885795 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 403.063343 0.000000 485343.548865 485746.612207 :RTO002: 2 6.078558 0.000000 15302.950248 15309.028806 :RTO003: 3 41.012699 0.000000 36570.167569 36611.180268 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2657919 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0744464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0203291 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8066357 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556083 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028017 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0100664 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0035041 :DIS : CHARGE DISTANCE ( 0.0100664 for atom 2 spin 1) 0.0061816 :BIG check (qbig,qrms,qtot) 0.336D-02 0.491D-02 0.618D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66649 DISTAN 0.0011650 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0023222 :REDuction and DMIX in Broyd: 1.0877 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8258 Expected 1.0000 Next 0.7649 All 0.7754 :INFO : Bounds 0.322D-01 0.200D+00 0.131D+00 0.322D-01 :DIRM : MEMORY 1/8 RESCALE 4.296 RED 0.826 PRED 1.000 NEXT 0.765 :INFO : DMIXM and Projections 0.322D-01 0.765D+00 :DIRP : |BROYD|= 0.188D-02 |PRATT|= 0.847D-03 ANGLE= 0.9 DEGREES :DIRB : |BROYD|= 0.766D-02 |PRATT|= 0.352D-02 ANGLE= 2.9 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2567018 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702248 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0334699 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.972884 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.584 0.000 0.000 124.584 partial forces TOTAL FORCE 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 0.000 124.584 partial forces TOTAL FORCE WITH 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 124.584000000 partial forces ------- Ba122.scf0 -------- --------- :ITE561:561. 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 = 0.17889E+00 :EFG001: EFG = -8.25529 *10**21 V / m**2 V20 TOT/SRF= -7.14929 -0.04104 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12765 0.00000 0.00000 4.12765 0.00000 0.00000 0.00000 4.12765 0.00000 0.00000 4.12765 0.00000 0.00000 0.00000 -8.25529 0.00000 0.00000 -8.25529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50943E+00 :EFG002: EFG = 1.06458 *10**21 V / m**2 V20 TOT/SRF= 0.92195 -0.03074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53229 0.00000 0.00000 -0.53229 0.00000 0.00000 0.00000 -0.53229 0.00000 0.00000 -0.53229 0.00000 0.00000 0.00000 1.06458 0.00000 0.00000 1.06458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29689E+00 :EFG003: EFG = -0.31474 *10**21 V / m**2 V20 TOT/SRF= -0.27257 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15737 0.00000 0.00000 0.15737 0.00000 0.00000 0.00000 0.15737 0.00000 0.00000 0.15737 0.00000 0.00000 0.00000 -0.31474 0.00000 0.00000 -0.31474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 595.366 0.000 0.000 595.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109630E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109630E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053515E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053515E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860983E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860983E-03 :DEN : DENSITY INTEGRALS = -12241.269676 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77860 -0.77860 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07967 -1.07967 :VZERO:v0,v0c,v0x -1.51877 -0.77860 -0.74016 v5,v5c,v5x -1.51877 -0.77860 -0.74016 :VZERY:v0,v0c,v0x -1.84210 -1.07967 -0.76243 v5,v5c,v5x -1.84210 -1.07967 -0.76243 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4820 E(BOTTOM)= -2.056 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3865844 -3.3865844 -3.3815840 -3.3815840 -3.3784362 :EIG00006: -3.3773552 -2.0032111 -2.0031929 -2.0031929 -2.0031832 :EIG00011: -2.0031832 -2.0031489 -2.0023161 -2.0022519 -2.0021890 :EIG00016: -2.0021045 -1.4599444 -0.4011848 -0.3568703 -0.3568703 :EIG00021: -0.3154125 -0.1767971 0.1963100 0.2972291 0.3105303 :EIG00026: 0.3105303 0.3502876 0.3773133 0.3773133 0.4531818 :EIG00031: 0.4566876 0.4953786 0.5162857 0.5162857 0.5392576 :EIG00036: 0.6206214 0.7189130 0.7252690 0.7252690 0.7896630 :EIG00041: 0.8525056 0.8791394 0.9014393 0.9598302 0.9598302 :EIG00046: 0.9792144 1.1286305 1.1339868 1.1339868 1.1685146 :EIG00051: 1.1900295 1.1960129 1.1966268 1.1966268 1.2328282 :EIG00056: 1.2328282 1.2873665 1.4079735 1.4079735 1.4769827 :EIG00061: 1.5352063 1.5642466 1.5780309 1.5907910 1.5907910 :EIG00066: 1.6495663 1.8967220 1.9004787 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302318 0.344620 2.00000000 :BAN00027: 27 0.317660 0.361076 2.00000000 :BAN00028: 28 0.333902 0.392963 2.00000000 :BAN00029: 29 0.366952 0.418581 2.00000000 :BAN00030: 30 0.401356 0.456006 2.00000000 :BAN00031: 31 0.410507 0.495470 2.00000000 :BAN00032: 32 0.424764 0.502663 2.00000000 :BAN00033: 33 0.448255 0.530278 1.94211774 :BAN00034: 34 0.460808 0.531026 1.86465572 :BAN00035: 35 0.477556 0.605692 0.12657627 :BAN00036: 36 0.484816 0.632641 0.06663251 :BAN00037: 37 0.559749 0.718913 0.00000000 :BAN00038: 38 0.567095 0.725269 0.00000000 :BAN00039: 39 0.688945 0.842777 0.00000000 :BAN00040: 40 0.755157 0.907803 0.00000000 :BAN00041: 41 0.839734 0.961093 0.00000000 Energy to separate low and high energystates: 0.12904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00712 :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 = 0.60136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.074308 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8870 4.9559 0.2059 0.0247 1.6591 3.2967 0.0000 0.0387 0.0468 0.0264 0.0940 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4521 4.7677 -0.3743 0.0053 -0.2484 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0342 0.3081 0.1881 0.3117 0.2006 0.3825 0.0238 0.4510 :VZZ001: EFG INSIDE SPHERE 1 = -7.841854 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.030332 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3936 6.4347 6.1683 0.0267 2.1265 4.3082 0.0000 1.2725 1.2515 1.2004 2.4440 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0895 -0.2721 6.0638 -3.3426 0.0766 -0.2544 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3042 0.2814 0.3709 0.3164 6.0917 0.4391 0.0205 0.3565 :VZZ002: EFG INSIDE SPHERE 2 = 1.393534 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.805275 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1845 1.592010.0165 0.0100 0.5302 1.0618 0.0000 2.0040 2.0044 2.0034 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1054 -0.2325 0.0178 -0.3562 9.9596 -2.0027 0.0004 -1.5157 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0791 0.3153 1.5742 0.3167 0.0569 0.4213 0.0096 0.4389 :VZZ003: EFG INSIDE SPHERE 3 = -0.142061 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.443377776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7494060241 = 26.1297296748 sum_i Sigma_oo(i)*n(i)/2= 81.6424194783 *n/2= 81.606509763 :EORB -0.71398114318 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324885935 Ry :2S 001: 2S -431.307682040 Ry :2PP001: 2P* -406.200314350 Ry :2P 001: 2P -378.142394234 Ry :3S 001: 3S -90.232091129 Ry :3PP001: 3P* -79.699236339 Ry :3P 001: 3P -74.275809332 Ry :3DD001: 3D* -55.806410806 Ry :3D 001: 3D -54.650403994 Ry :4S 001: 4S -16.877407559 Ry :4PP001: 4P* -13.049318442 Ry :4P 001: 4P -11.919165881 Ry :4DD001: 4D* -5.669434437 Ry :4D 001: 4D -5.477369116 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.282742731 Ry :2S 002: 2S -59.207348190 Ry :2PP002: 2P* -50.909522891 Ry :2P 002: 2P -49.992103209 Ry :3S 002: 3S -5.875802339 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 464.390 0.000 0.000 -464.390 :1S 003: 1S -860.106975737 Ry :2S 003: 2S -108.239662728 Ry :2PP003: 2P* -96.596188183 Ry :2P 003: 2P -93.908907089 Ry :3S 003: 3S -12.996890810 Ry :3PP003: 3P* -9.085863572 Ry :3P 003: 3P -8.716823383 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 403.007924 0.000000 485343.543519 485746.551442 :RTO002: 2 6.083715 0.000000 15302.954545 15309.038260 :RTO003: 3 41.011224 0.000000 36570.166199 36611.177423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2544288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0719136 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0294464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8044665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2567018 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702248 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0334699 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0065158 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013089 :DIS : CHARGE DISTANCE ( 0.0065158 for atom 2 spin 1) 0.0034326 :BIG check (qbig,qrms,qtot) 0.217D-02 0.301D-02 0.343D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66669 DISTAN 0.0008620 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0017376 :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7441 Expected 0.7649 Next 0.9156 All 0.7478 :INFO : Bounds 0.431D-01 0.200D+00 0.109D+00 0.431D-01 :DIRM : MEMORY 2/8 RESCALE 4.258 RED 0.744 PRED 0.765 NEXT 0.916 :INFO : DMIXM and Projections 0.431D-01 0.916D+00 :DIRP : |BROYD|= 0.199D-02 |PRATT|= 0.831D-03 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.911D-02 |PRATT|= 0.352D-02 ANGLE= 8.9 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2568689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0332110 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.975062 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 130.976 0.000 0.000 130.976 partial forces TOTAL FORCE 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 0.000 130.976 partial forces TOTAL FORCE WITH 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 130.976000000 partial forces ------- Ba122.scf0 -------- --------- :ITE562:562. 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 = 0.17920E+00 :EFG001: EFG = -8.21522 *10**21 V / m**2 V20 TOT/SRF= -7.11459 -0.04065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10761 0.00000 0.00000 4.10761 0.00000 0.00000 0.00000 4.10761 0.00000 0.00000 4.10761 0.00000 0.00000 0.00000 -8.21522 0.00000 0.00000 -8.21522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50904E+00 :EFG002: EFG = 1.09164 *10**21 V / m**2 V20 TOT/SRF= 0.94539 -0.03101 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54582 0.00000 0.00000 -0.54582 0.00000 0.00000 0.00000 -0.54582 0.00000 0.00000 -0.54582 0.00000 0.00000 0.00000 1.09164 0.00000 0.00000 1.09164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29683E+00 :EFG003: EFG = -0.29750 *10**21 V / m**2 V20 TOT/SRF= -0.25764 -0.00705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14875 0.00000 0.00000 0.14875 0.00000 0.00000 0.00000 0.14875 0.00000 0.00000 0.14875 0.00000 0.00000 0.00000 -0.29750 0.00000 0.00000 -0.29750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 601.791 0.000 0.000 601.791 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108401E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108401E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051750E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051750E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859488E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859488E-03 :DEN : DENSITY INTEGRALS = -12241.294853 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77817 -0.77817 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07969 -1.07969 :VZERO:v0,v0c,v0x -1.51840 -0.77817 -0.74023 v5,v5c,v5x -1.51840 -0.77817 -0.74023 :VZERY:v0,v0c,v0x -1.84212 -1.07969 -0.76242 v5,v5c,v5x -1.84212 -1.07969 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3865289 -3.3865289 -3.3815267 -3.3815267 -3.3785413 :EIG00006: -3.3774601 -2.0032225 -2.0032107 -2.0032107 -2.0032011 :EIG00011: -2.0032011 -2.0031603 -2.0023273 -2.0022718 -2.0022002 :EIG00016: -2.0021245 -1.4596182 -0.4009812 -0.3565246 -0.3565246 :EIG00021: -0.3155428 -0.1768498 0.1962974 0.2971552 0.3104106 :EIG00026: 0.3104106 0.3502217 0.3771958 0.3771958 0.4531483 :EIG00031: 0.4565760 0.4953728 0.5161951 0.5161951 0.5392861 :EIG00036: 0.6208795 0.7189230 0.7252939 0.7252939 0.7896261 :EIG00041: 0.8526477 0.8790844 0.9013492 0.9599270 0.9599270 :EIG00046: 0.9795342 1.1285919 1.1343017 1.1343017 1.1688221 :EIG00051: 1.1902270 1.1962973 1.1968532 1.1968532 1.2328209 :EIG00056: 1.2328209 1.2874890 1.4080353 1.4080353 1.4769219 :EIG00061: 1.5352479 1.5642352 1.5779615 1.5909283 1.5909283 :EIG00066: 1.6497097 1.8966466 1.9003945 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302201 0.344552 2.00000000 :BAN00027: 27 0.317556 0.361014 2.00000000 :BAN00028: 28 0.333790 0.392814 2.00000000 :BAN00029: 29 0.366853 0.418512 2.00000000 :BAN00030: 30 0.401244 0.455895 2.00000000 :BAN00031: 31 0.410355 0.495464 2.00000000 :BAN00032: 32 0.424730 0.502719 2.00000000 :BAN00033: 33 0.448176 0.530173 1.94227170 :BAN00034: 34 0.460720 0.530920 1.86483690 :BAN00035: 35 0.477461 0.605775 0.12642351 :BAN00036: 36 0.484772 0.632728 0.06646176 :BAN00037: 37 0.559727 0.718923 0.00000000 :BAN00038: 38 0.567071 0.725294 0.00000000 :BAN00039: 39 0.689159 0.842801 0.00000000 :BAN00040: 40 0.755328 0.908023 0.00000000 :BAN00041: 41 0.839930 0.961218 0.00000000 Energy to separate low and high energystates: 0.12891 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00707 :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 = 0.60133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.073698 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8869 4.9557 0.2055 0.0247 1.6591 3.2966 0.0000 0.0387 0.0467 0.0263 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4517 4.7675 -0.3740 0.0053 -0.2484 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0342 0.3080 0.1882 0.3116 0.2002 0.3824 0.0238 0.4514 :VZZ001: EFG INSIDE SPHERE 1 = -7.832741 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031127 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3938 6.4349 6.1687 0.0268 2.1265 4.3083 0.0000 1.2730 1.2512 1.1999 2.4446 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0895 -0.2722 6.0638 -3.3426 0.0766 -0.2544 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3042 0.2813 0.3711 0.3163 6.0921 0.4391 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.343975 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.805247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1845 1.591910.0165 0.0100 0.5302 1.0617 0.0000 2.0040 2.0044 2.0034 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1052 -0.2326 0.0179 -0.3558 9.9596 -2.0027 0.0004 -1.5155 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0793 0.3151 1.5740 0.3166 0.0570 0.4212 0.0096 0.4389 :VZZ003: EFG INSIDE SPHERE 3 = -0.145548 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.443498993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7494060241 = 26.1297296748 sum_i Sigma_oo(i)*n(i)/2= 81.6424194783 *n/2= 81.606509763 :EORB -0.71398114318 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324534836 Ry :2S 001: 2S -431.307331665 Ry :2PP001: 2P* -406.199963805 Ry :2P 001: 2P -378.142043751 Ry :3S 001: 3S -90.231743165 Ry :3PP001: 3P* -79.698888256 Ry :3P 001: 3P -74.275461385 Ry :3DD001: 3D* -55.806062476 Ry :3D 001: 3D -54.650055710 Ry :4S 001: 4S -16.877063027 Ry :4PP001: 4P* -13.048974088 Ry :4P 001: 4P -11.918821740 Ry :4DD001: 4D* -5.669090983 Ry :4D 001: 4D -5.477025759 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.282212388 Ry :2S 002: 2S -59.206909897 Ry :2PP002: 2P* -50.909066344 Ry :2P 002: 2P -49.991648399 Ry :3S 002: 3S -5.875776360 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 467.910 0.000 0.000 -467.910 :1S 003: 1S -860.106974581 Ry :2S 003: 2S -108.239670368 Ry :2PP003: 2P* -96.596194754 Ry :2P 003: 2P -93.908913806 Ry :3S 003: 3S -12.996903739 Ry :3PP003: 3P* -9.085876751 Ry :3P 003: 3P -8.716836718 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.991567 0.000000 485343.542803 485746.534370 :RTO002: 2 6.086163 0.000000 15302.945763 15309.031926 :RTO003: 3 41.012255 0.000000 36570.165810 36611.178065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2535032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0713035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0302418 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8044387 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2568689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0332110 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0048837 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011838 :DIS : CHARGE DISTANCE ( 0.0048837 for atom 2 spin 1) 0.0026146 :BIG check (qbig,qrms,qtot) 0.163D-02 0.227D-02 0.261D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66672 DISTAN 0.0007304 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0014345 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8365 Expected 0.9156 Next 0.4631 All 0.8267 :INFO : Bounds 0.522D-01 0.200D+00 0.216D+00 0.522D-01 :DIRM : MEMORY 3/8 RESCALE 4.225 RED 0.837 PRED 0.916 NEXT 0.463 :INFO : DMIXM and Projections 0.522D-01 0.463D+00 :DIRP : |BROYD|= 0.798D-02 |PRATT|= 0.845D-03 ANGLE= 2.7 DEGREES :DIRB : |BROYD|= 0.362D-01 |PRATT|= 0.352D-02 ANGLE= 9.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2574416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0707722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0322473 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8036458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.975273 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 133.881 0.000 0.000 133.881 partial forces TOTAL FORCE 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 0.000 133.881 partial forces TOTAL FORCE WITH 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 133.881000000 partial forces ------- Ba122.scf0 -------- --------- :ITE563:563. 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 = 0.18031E+00 :EFG001: EFG = -8.04728 *10**21 V / m**2 V20 TOT/SRF= -6.96915 -0.03921 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.02364 0.00000 0.00000 4.02364 0.00000 0.00000 0.00000 4.02364 0.00000 0.00000 4.02364 0.00000 0.00000 0.00000 -8.04728 0.00000 0.00000 -8.04728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50766E+00 :EFG002: EFG = 1.19229 *10**21 V / m**2 V20 TOT/SRF= 1.03255 -0.03195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.59614 0.00000 0.00000 -0.59614 0.00000 0.00000 0.00000 -0.59614 0.00000 0.00000 -0.59614 0.00000 0.00000 0.00000 1.19229 0.00000 0.00000 1.19229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29663E+00 :EFG003: EFG = -0.22705 *10**21 V / m**2 V20 TOT/SRF= -0.19663 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11353 0.00000 0.00000 0.11353 0.00000 0.00000 0.00000 0.11353 0.00000 0.00000 0.11353 0.00000 0.00000 0.00000 -0.22705 0.00000 0.00000 -0.22705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 622.947 0.000 0.000 622.947 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3104096E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3104096E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043873E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852924E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852924E-03 :DEN : DENSITY INTEGRALS = -12241.391531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77665 -0.77665 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07980 -1.07980 :VZERO:v0,v0c,v0x -1.51710 -0.77665 -0.74046 v5,v5c,v5x -1.51710 -0.77665 -0.74046 :VZERY:v0,v0c,v0x -1.84219 -1.07980 -0.76238 v5,v5c,v5x -1.84219 -1.07980 -0.76238 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2530 E(BOTTOM)= -1.110 E(TOP)= 0.604 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862057 -3.3862057 -3.3811967 -3.3811967 -3.3788560 :EIG00006: -3.3777738 -2.0032318 -2.0032318 -2.0032222 -2.0032222 :EIG00011: -2.0032158 -2.0031535 -2.0023195 -2.0023017 -2.0021926 :EIG00016: -2.0021546 -1.4584761 -0.4002710 -0.3553061 -0.3553061 :EIG00021: -0.3159910 -0.1770207 0.1962629 0.2969426 0.3100277 :EIG00026: 0.3100277 0.3500812 0.3768110 0.3768110 0.4530676 :EIG00031: 0.4562285 0.4954607 0.5159213 0.5159213 0.5395105 :EIG00036: 0.6217964 0.7189831 0.7254208 0.7254208 0.7894995 :EIG00041: 0.8531568 0.8789008 0.9010676 0.9602728 0.9602728 :EIG00046: 0.9806683 1.1284567 1.1354079 1.1354079 1.1698952 :EIG00051: 1.1909170 1.1972851 1.1976371 1.1976371 1.2328092 :EIG00056: 1.2328092 1.2879284 1.4082510 1.4082510 1.4767106 :EIG00061: 1.5353925 1.5641943 1.5777525 1.5914147 1.5914147 :EIG00066: 1.6502168 1.8963786 1.9000919 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.301830 0.344326 2.00000000 :BAN00027: 27 0.317235 0.360840 2.00000000 :BAN00028: 28 0.333529 0.392324 2.00000000 :BAN00029: 29 0.366538 0.418352 2.00000000 :BAN00030: 30 0.400895 0.455554 2.00000000 :BAN00031: 31 0.409861 0.495551 2.00000000 :BAN00032: 32 0.424667 0.502931 2.00000000 :BAN00033: 33 0.447957 0.529845 1.94275095 :BAN00034: 34 0.460468 0.530590 1.86554517 :BAN00035: 35 0.477194 0.606097 0.12586513 :BAN00036: 36 0.484688 0.633072 0.06584437 :BAN00037: 37 0.559735 0.718983 0.00000000 :BAN00038: 38 0.567073 0.725421 0.00000000 :BAN00039: 39 0.689925 0.842903 0.00000000 :BAN00040: 40 0.755941 0.908808 0.00000000 :BAN00041: 41 0.840628 0.961666 0.00000000 Energy to separate low and high energystates: 0.12846 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00695 :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 = 0.60126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8868 4.9552 0.2041 0.0246 1.6589 3.2963 0.0000 0.0384 0.0464 0.0258 0.0934 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8527 -1.4506 4.7668 -0.3729 0.0052 -0.2486 0.0009 -0.2486 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0341 0.3077 0.1884 0.3113 0.1989 0.3821 0.0238 0.4522 :VZZ001: EFG INSIDE SPHERE 1 = -7.797540 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3942 6.4356 6.1698 0.0268 2.1267 4.3089 0.0000 1.2747 1.2501 1.1981 2.4469 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0898 -0.2726 6.0640 -3.3424 0.0768 -0.2547 0.0063 -0.4710 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2811 0.3716 0.3160 6.0930 0.4388 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.148246 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.805226 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1846 1.591710.0167 0.0101 0.5302 1.0615 0.0000 2.0040 2.0044 2.0035 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1047 -0.2329 0.0181 -0.3543 9.9596 -2.0027 0.0004 -1.5149 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0799 0.3145 1.5735 0.3164 0.0571 0.4207 0.0097 0.4386 :VZZ003: EFG INSIDE SPHERE 3 = -0.160789 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.440644222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7494060241 = 26.1297296748 sum_i Sigma_oo(i)*n(i)/2= 81.6424194783 *n/2= 81.606509763 :EORB -0.71398114318 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.323350533 Ry :2S 001: 2S -431.306145995 Ry :2PP001: 2P* -406.198778339 Ry :2P 001: 2P -378.140858227 Ry :3S 001: 3S -90.230558998 Ry :3PP001: 3P* -79.697704028 Ry :3P 001: 3P -74.274277245 Ry :3DD001: 3D* -55.804877957 Ry :3D 001: 3D -54.648871220 Ry :4S 001: 4S -16.875879628 Ry :4PP001: 4P* -13.047790723 Ry :4P 001: 4P -11.917638400 Ry :4DD001: 4D* -5.667908226 Ry :4D 001: 4D -5.475843079 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280119699 Ry :2S 002: 2S -59.205147224 Ry :2PP002: 2P* -50.907236845 Ry :2P 002: 2P -49.989825275 Ry :3S 002: 3S -5.875573582 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 479.467 0.000 0.000 -479.467 :1S 003: 1S -860.106918673 Ry :2S 003: 2S -108.239650325 Ry :2PP003: 2P* -96.596170394 Ry :2P 003: 2P -93.908890038 Ry :3S 003: 3S -12.996904105 Ry :3PP003: 3P* -9.085878149 Ry :3P 003: 3P -8.716838734 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.937586 0.000000 485343.542661 485746.480247 :RTO002: 2 6.094975 0.000000 15302.912593 15309.007568 :RTO003: 3 41.015434 0.000000 36570.164248 36611.179682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2510064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0692216 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0325509 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8044180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2574416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0707722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0322473 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8036458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015442 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007509 :DIS : CHARGE DISTANCE ( 0.0015442 for atom 2 spin 1) 0.0011533 :BIG check (qbig,qrms,qtot) 0.515D-03 0.853D-03 0.115D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66675 DISTAN 0.0003768 :CHARG: CLM CHARGE TOTAL 6.83086 DISTAN 0.0006578 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.4881 Expected 0.4631 Next 0.8969 All 0.4620 :INFO : Bounds 0.104D+00 0.200D+00 0.111D+00 0.104D+00 :DIRM : MEMORY 4/8 RESCALE 4.152 RED 0.488 PRED 0.463 NEXT 0.897 :INFO : DMIXM and Projections 0.104D+00 0.897D+00 :DIRP : |BROYD|= 0.125D-02 |PRATT|= 0.857D-03 ANGLE= 10.0 DEGREES :DIRB : |BROYD|= 0.455D-02 |PRATT|= 0.325D-02 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2573751 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0705841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0322637 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8037567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.975927 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 143.480 0.000 0.000 143.480 partial forces TOTAL FORCE 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 0.000 143.480 partial forces TOTAL FORCE WITH 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 143.480000000 partial forces ------- Ba122.scf0 -------- --------- :ITE564:564. 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 = 0.18012E+00 :EFG001: EFG = -8.01475 *10**21 V / m**2 V20 TOT/SRF= -6.94098 -0.03935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.00738 0.00000 0.00000 4.00738 0.00000 0.00000 0.00000 4.00738 0.00000 0.00000 4.00738 0.00000 0.00000 0.00000 -8.01475 0.00000 0.00000 -8.01475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50785E+00 :EFG002: EFG = 1.18178 *10**21 V / m**2 V20 TOT/SRF= 1.02346 -0.03178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.59089 0.00000 0.00000 -0.59089 0.00000 0.00000 0.00000 -0.59089 0.00000 0.00000 -0.59089 0.00000 0.00000 0.00000 1.18178 0.00000 0.00000 1.18178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29670E+00 :EFG003: EFG = -0.21769 *10**21 V / m**2 V20 TOT/SRF= -0.18853 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10885 0.00000 0.00000 0.10885 0.00000 0.00000 0.00000 0.10885 0.00000 0.00000 0.10885 0.00000 0.00000 0.00000 -0.21769 0.00000 0.00000 -0.21769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 615.407 0.000 0.000 615.407 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3104697E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3104697E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041191E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041191E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850352E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850352E-03 :DEN : DENSITY INTEGRALS = -12241.386454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77690 -0.77690 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07983 -1.07983 :VZERO:v0,v0c,v0x -1.51735 -0.77690 -0.74044 v5,v5c,v5x -1.51735 -0.77690 -0.74044 :VZERY:v0,v0c,v0x -1.84220 -1.07983 -0.76237 v5,v5c,v5x -1.84220 -1.07983 -0.76237 :VZERX:v0,v0c,v0x -0.73111 0.00000 -0.73111 v5,v5c,v5x -0.73111 0.00000 -0.73111 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860656 -3.3860656 -3.3810567 -3.3810567 -3.3787517 :EIG00006: -3.3776696 -2.0031253 -2.0031253 -2.0031156 -2.0031156 :EIG00011: -2.0031025 -2.0030402 -2.0022060 -2.0021974 -2.0020791 :EIG00016: -2.0020503 -1.4587046 -0.4004152 -0.3555312 -0.3555312 :EIG00021: -0.3158779 -0.1769531 0.1962822 0.2970559 0.3101508 :EIG00026: 0.3101508 0.3502547 0.3769294 0.3769294 0.4531197 :EIG00031: 0.4563380 0.4956134 0.5160305 0.5160305 0.5396707 :EIG00036: 0.6216448 0.7190155 0.7254623 0.7254623 0.7895354 :EIG00041: 0.8530728 0.8789463 0.9011739 0.9602184 0.9602184 :EIG00046: 0.9804755 1.1284789 1.1351911 1.1351911 1.1696743 :EIG00051: 1.1907682 1.1970698 1.1974670 1.1974670 1.2328380 :EIG00056: 1.2328380 1.2878589 1.4081997 1.4081997 1.4767543 :EIG00061: 1.5353574 1.5642024 1.5778536 1.5913159 1.5913159 :EIG00066: 1.6501188 1.8964245 1.9001304 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.301949 0.344393 2.00000000 :BAN00027: 27 0.317356 0.360947 2.00000000 :BAN00028: 28 0.333604 0.392455 2.00000000 :BAN00029: 29 0.366657 0.418506 2.00000000 :BAN00030: 30 0.401018 0.455669 2.00000000 :BAN00031: 31 0.410002 0.495704 2.00000000 :BAN00032: 32 0.424756 0.502919 2.00000000 :BAN00033: 33 0.448073 0.529963 1.94257299 :BAN00034: 34 0.460584 0.530707 1.86560076 :BAN00035: 35 0.477325 0.606085 0.12592927 :BAN00036: 36 0.484797 0.633075 0.06589697 :BAN00037: 37 0.559862 0.719015 0.00000000 :BAN00038: 38 0.567206 0.725462 0.00000000 :BAN00039: 39 0.689801 0.842908 0.00000000 :BAN00040: 40 0.755849 0.908684 0.00000000 :BAN00041: 41 0.840519 0.961594 0.00000000 Energy to separate low and high energystates: 0.12857 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00705 :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 = 0.60137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8868 4.9553 0.2045 0.0247 1.6589 3.2964 0.0000 0.0385 0.0465 0.0259 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8527 -1.4508 4.7670 -0.3731 0.0052 -0.2485 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0341 0.3078 0.1883 0.3114 0.1992 0.3822 0.0238 0.4522 :VZZ001: EFG INSIDE SPHERE 1 = -7.800414 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3942 6.4355 6.1689 0.0268 2.1267 4.3088 0.0000 1.2746 1.2499 1.1979 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2725 6.0640 -3.3423 0.0768 -0.2546 0.0063 -0.4710 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2812 0.3716 0.3161 6.0922 0.4390 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.142347 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.805263 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1846 1.591810.0167 0.0101 0.5302 1.0615 0.0000 2.0040 2.0044 2.0035 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1048 -0.2328 0.0181 -0.3545 9.9596 -2.0026 0.0004 -1.5150 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0798 0.3146 1.5737 0.3165 0.0571 0.4208 0.0097 0.4388 :VZZ003: EFG INSIDE SPHERE 3 = -0.164485 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435554118 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7494060241 = 26.1297296748 sum_i Sigma_oo(i)*n(i)/2= 81.6424194783 *n/2= 81.606509763 :EORB -0.71398114318 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.323691170 Ry :2S 001: 2S -431.306478432 Ry :2PP001: 2P* -406.199112469 Ry :2P 001: 2P -378.141191774 Ry :3S 001: 3S -90.230876135 Ry :3PP001: 3P* -79.698021945 Ry :3P 001: 3P -74.274594288 Ry :3DD001: 3D* -55.805197169 Ry :3D 001: 3D -54.649190142 Ry :4S 001: 4S -16.876171199 Ry :4PP001: 4P* -13.048080905 Ry :4P 001: 4P -11.917926902 Ry :4DD001: 4D* -5.668192329 Ry :4D 001: 4D -5.476126555 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280175410 Ry :2S 002: 2S -59.205135765 Ry :2PP002: 2P* -50.907235448 Ry :2P 002: 2P -49.989822967 Ry :3S 002: 3S -5.875449726 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 475.258 0.000 0.000 -475.258 :1S 003: 1S -860.106805151 Ry :2S 003: 2S -108.239541162 Ry :2PP003: 2P* -96.596060828 Ry :2P 003: 2P -93.908780528 Ry :3S 003: 3S -12.996793740 Ry :3PP003: 3P* -9.085767922 Ry :3P 003: 3P -8.716728520 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.954181 0.000000 485343.547999 485746.502179 :RTO002: 2 6.093910 0.000000 15302.915204 15309.009114 :RTO003: 3 41.013381 0.000000 36570.164141 36611.177521 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2524523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697610 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0315222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8044540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2573751 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0705841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0322637 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8037567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015909 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006912 :DIS : CHARGE DISTANCE ( 0.0015909 for atom 2 spin 1) 0.0010392 :BIG check (qbig,qrms,qtot) 0.530D-03 0.801D-03 0.104D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66656 DISTAN 0.0002930 :CHARG: CLM CHARGE TOTAL 6.83085 DISTAN 0.0006052 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8518 Expected 0.8969 Next 0.3167 All 0.9108 :INFO : Bounds 0.115D+00 0.200D+00 0.316D+00 0.115D+00 :DIRM : MEMORY 5/8 RESCALE 4.166 RED 0.852 PRED 0.897 NEXT 0.317 :INFO : DMIXM and Projections 0.115D+00 0.317D+00 :DIRP : |BROYD|= 0.493D-02 |PRATT|= 0.734D-03 ANGLE= 12.0 DEGREES :DIRB : |BROYD|= 0.187D-01 |PRATT|= 0.325D-02 ANGLE= 26.0 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2577133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701116 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0318919 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8041957 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.975681 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 140.149 0.000 0.000 140.149 partial forces TOTAL FORCE 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 0.000 140.149 partial forces TOTAL FORCE WITH 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 140.149000000 partial forces ------- Ba122.scf0 -------- --------- :ITE565:565. 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 = -7.88184 *10**21 V / m**2 V20 TOT/SRF= -6.82588 -0.03954 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.94092 0.00000 0.00000 3.94092 0.00000 0.00000 0.00000 3.94092 0.00000 0.00000 3.94092 0.00000 0.00000 0.00000 -7.88184 0.00000 0.00000 -7.88184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50818E+00 :EFG002: EFG = 1.14134 *10**21 V / m**2 V20 TOT/SRF= 0.98843 -0.03149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57067 0.00000 0.00000 -0.57067 0.00000 0.00000 0.00000 -0.57067 0.00000 0.00000 -0.57067 0.00000 0.00000 0.00000 1.14134 0.00000 0.00000 1.14134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.17990 *10**21 V / m**2 V20 TOT/SRF= -0.15580 -0.00631 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08995 0.00000 0.00000 0.08995 0.00000 0.00000 0.00000 0.08995 0.00000 0.00000 0.08995 0.00000 0.00000 0.00000 -0.17990 0.00000 0.00000 -0.17990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 596.391 0.000 0.000 596.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105323E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030936E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3840219E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3840219E-03 :DEN : DENSITY INTEGRALS = -12241.356253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77738 -0.77738 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07996 -1.07996 :VZERO:v0,v0c,v0x -1.51782 -0.77738 -0.74045 v5,v5c,v5x -1.51782 -0.77738 -0.74045 :VZERY:v0,v0c,v0x -1.84231 -1.07996 -0.76234 v5,v5c,v5x -1.84231 -1.07996 -0.76234 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861860 -3.3861860 -3.3811793 -3.3811793 -3.3790077 :EIG00006: -3.3779262 -2.0028069 -2.0028069 -2.0027972 -2.0027972 :EIG00011: -2.0027593 -2.0026970 -2.0018867 -2.0018620 -2.0017394 :EIG00016: -2.0017348 -1.4591375 -0.4006762 -0.3559467 -0.3559467 :EIG00021: -0.3156315 -0.1767872 0.1962675 0.2971155 0.3102015 :EIG00026: 0.3102015 0.3503255 0.3770643 0.3770643 0.4529651 :EIG00031: 0.4562274 0.4955672 0.5160019 0.5160019 0.5396466 :EIG00036: 0.6213796 0.7190331 0.7254343 0.7254343 0.7896251 :EIG00041: 0.8528892 0.8789408 0.9012573 0.9601172 0.9601172 :EIG00046: 0.9801309 1.1284951 1.1347666 1.1347666 1.1692562 :EIG00051: 1.1904531 1.1966524 1.1971348 1.1971348 1.2328913 :EIG00056: 1.2328913 1.2877025 1.4080811 1.4080811 1.4768276 :EIG00061: 1.5352688 1.5642375 1.5779856 1.5910831 1.5910831 :EIG00066: 1.6499046 1.8965222 1.9001711 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302004 0.344515 2.00000000 :BAN00027: 27 0.317426 0.361054 2.00000000 :BAN00028: 28 0.333682 0.392481 2.00000000 :BAN00029: 29 0.366768 0.418513 2.00000000 :BAN00030: 30 0.401049 0.455564 2.00000000 :BAN00031: 31 0.410031 0.495658 2.00000000 :BAN00032: 32 0.424695 0.502832 2.00000000 :BAN00033: 33 0.447985 0.529966 1.94247741 :BAN00034: 34 0.460484 0.530712 1.86581855 :BAN00035: 35 0.477220 0.605945 0.12598035 :BAN00036: 36 0.484738 0.632975 0.06572338 :BAN00037: 37 0.559793 0.719033 0.00000000 :BAN00038: 38 0.567158 0.725434 0.00000000 :BAN00039: 39 0.689552 0.842858 0.00000000 :BAN00040: 40 0.755655 0.908438 0.00000000 :BAN00041: 41 0.840309 0.961461 0.00000000 Energy to separate low and high energystates: 0.12876 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00700 :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 = 0.60130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8869 4.9556 0.2048 0.0247 1.6590 3.2965 0.0000 0.0386 0.0466 0.0260 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4513 4.7673 -0.3735 0.0052 -0.2483 0.0009 -0.2484 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0341 0.3079 0.1882 0.3115 0.1995 0.3822 0.0238 0.4518 :VZZ001: EFG INSIDE SPHERE 1 = -7.807349 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033104 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3941 6.4353 6.1699 0.0268 2.1266 4.3087 0.0000 1.2750 1.2497 1.1979 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2722 6.0639 -3.3425 0.0768 -0.2544 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3044 0.2813 0.3714 0.3162 6.0932 0.4389 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.107493 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804459 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1844 1.591210.0166 0.0101 0.5301 1.0611 0.0000 2.0040 2.0044 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1048 -0.2326 0.0180 -0.3550 9.9596 -2.0023 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0796 0.3148 1.5732 0.3166 0.0570 0.4209 0.0097 0.4387 :VZZ003: EFG INSIDE SPHERE 3 = -0.169978 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432728292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7494060241 = 26.1297296748 sum_i Sigma_oo(i)*n(i)/2= 81.6424194783 *n/2= 81.606509763 :EORB -0.71398114318 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324393329 Ry :2S 001: 2S -431.307162053 Ry :2PP001: 2P* -406.199799849 Ry :2P 001: 2P -378.141877862 Ry :3S 001: 3S -90.231526758 Ry :3PP001: 3P* -79.698674269 Ry :3P 001: 3P -74.275244684 Ry :3DD001: 3D* -55.805852225 Ry :3D 001: 3D -54.649844566 Ry :4S 001: 4S -16.876762756 Ry :4PP001: 4P* -13.048669057 Ry :4P 001: 4P -11.918510990 Ry :4DD001: 4D* -5.668765481 Ry :4D 001: 4D -5.476698165 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281116373 Ry :2S 002: 2S -59.205818853 Ry :2PP002: 2P* -50.907957899 Ry :2P 002: 2P -49.990541841 Ry :3S 002: 3S -5.875640045 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 464.599 0.000 0.000 -464.599 :1S 003: 1S -860.106470235 Ry :2S 003: 2S -108.239221926 Ry :2PP003: 2P* -96.595740356 Ry :2P 003: 2P -93.908460232 Ry :3S 003: 3S -12.996461423 Ry :3PP003: 3P* -9.085435967 Ry :3P 003: 3P -8.716396415 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.982810 0.000000 485343.560270 485746.543081 :RTO002: 2 6.092632 0.000000 15302.926872 15309.019505 :RTO003: 3 41.006565 0.000000 36570.163997 36611.170563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2520683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703599 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0322183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8036510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2577133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701116 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0318919 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8041957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004524 :DIS : CHARGE DISTANCE ( 0.0004524 for atom 3 spin 1) 0.0003598 :BIG check (qbig,qrms,qtot) 0.151D-03 0.262D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66609 DISTAN 0.0001065 :CHARG: CLM CHARGE TOTAL 6.83080 DISTAN 0.0001505 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.3113 Expected 0.3167 Next 0.7230 All 0.2554 :INFO : Bounds 0.229D+00 0.200D+00 0.138D+00 0.138D+00 :DIRM : MEMORY 6/8 RESCALE 4.048 RED 0.311 PRED 0.317 NEXT 0.723 :INFO : DMIXM and Projections 0.138D+00 0.723D+00 :DIRP : |BROYD|= 0.495D-03 |PRATT|= 0.313D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.100D-02 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2577942 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701555 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319154 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8041097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.975840 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 131.792 0.000 0.000 131.792 partial forces TOTAL FORCE 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 0.000 131.792 partial forces TOTAL FORCE WITH 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 131.792000000 partial forces ------- Ba122.scf0 -------- --------- :ITE566:566. 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 = -7.86962 *10**21 V / m**2 V20 TOT/SRF= -6.81529 -0.03950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.93481 0.00000 0.00000 3.93481 0.00000 0.00000 0.00000 3.93481 0.00000 0.00000 3.93481 0.00000 0.00000 0.00000 -7.86962 0.00000 0.00000 -7.86962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50814E+00 :EFG002: EFG = 1.12168 *10**21 V / m**2 V20 TOT/SRF= 0.97140 -0.03156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56084 0.00000 0.00000 -0.56084 0.00000 0.00000 0.00000 -0.56084 0.00000 0.00000 -0.56084 0.00000 0.00000 0.00000 1.12168 0.00000 0.00000 1.12168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29686E+00 :EFG003: EFG = -0.17874 *10**21 V / m**2 V20 TOT/SRF= -0.15479 -0.00630 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08937 0.00000 0.00000 0.08937 0.00000 0.00000 0.00000 0.08937 0.00000 0.00000 0.08937 0.00000 0.00000 0.00000 -0.17874 0.00000 0.00000 -0.17874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 597.536 0.000 0.000 597.536 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105139E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105139E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029550E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3839349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3839349E-03 :DEN : DENSITY INTEGRALS = -12241.356505 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77732 -0.77732 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07996 -1.07996 :VZERO:v0,v0c,v0x -1.51778 -0.77732 -0.74046 v5,v5c,v5x -1.51778 -0.77732 -0.74046 :VZERY:v0,v0c,v0x -1.84230 -1.07996 -0.76234 v5,v5c,v5x -1.84230 -1.07996 -0.76234 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861861 -3.3861861 -3.3811792 -3.3811792 -3.3789608 :EIG00006: -3.3778793 -2.0029042 -2.0029042 -2.0028945 -2.0028945 :EIG00011: -2.0028562 -2.0027939 -2.0019840 -2.0019589 -2.0018367 :EIG00016: -2.0018318 -1.4590735 -0.4006367 -0.3558857 -0.3558857 :EIG00021: -0.3156725 -0.1768189 0.1962582 0.2970931 0.3101955 :EIG00026: 0.3101955 0.3503079 0.3770451 0.3770451 0.4529886 :EIG00031: 0.4562513 0.4955522 0.5160068 0.5160068 0.5396378 :EIG00036: 0.6214153 0.7190145 0.7254316 0.7254316 0.7896134 :EIG00041: 0.8529118 0.8789462 0.9012410 0.9601345 0.9601345 :EIG00046: 0.9801773 1.1284988 1.1348258 1.1348258 1.1693199 :EIG00051: 1.1905038 1.1967134 1.1971874 1.1971874 1.2328803 :EIG00056: 1.2328803 1.2877094 1.4080985 1.4080985 1.4768142 :EIG00061: 1.5352783 1.5642357 1.5779671 1.5911149 1.5911149 :EIG00066: 1.6499373 1.8965213 1.9001641 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.301998 0.344495 2.00000000 :BAN00027: 27 0.317414 0.361031 2.00000000 :BAN00028: 28 0.333666 0.392481 2.00000000 :BAN00029: 29 0.366749 0.418508 2.00000000 :BAN00030: 30 0.401041 0.455586 2.00000000 :BAN00031: 31 0.410028 0.495643 2.00000000 :BAN00032: 32 0.424694 0.502836 2.00000000 :BAN00033: 33 0.447995 0.529966 1.94247654 :BAN00034: 34 0.460499 0.530712 1.86575435 :BAN00035: 35 0.477236 0.605957 0.12598465 :BAN00036: 36 0.484740 0.632982 0.06578445 :BAN00037: 37 0.559799 0.719014 0.00000000 :BAN00038: 38 0.567160 0.725432 0.00000000 :BAN00039: 39 0.689583 0.842871 0.00000000 :BAN00040: 40 0.755676 0.908469 0.00000000 :BAN00041: 41 0.840334 0.961474 0.00000000 Energy to separate low and high energystates: 0.12873 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00700 :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 = 0.60131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8869 4.9555 0.2047 0.0247 1.6590 3.2965 0.0000 0.0385 0.0466 0.0260 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4512 4.7673 -0.3735 0.0052 -0.2483 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0341 0.3078 0.1882 0.3115 0.1995 0.3822 0.0238 0.4519 :VZZ001: EFG INSIDE SPHERE 1 = -7.805851 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032989 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3941 6.4354 6.1698 0.0268 2.1266 4.3087 0.0000 1.2749 1.2499 1.1979 2.4471 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2723 6.0639 -3.3425 0.0768 -0.2544 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3044 0.2812 0.3714 0.3162 6.0930 0.4389 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.120893 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804620 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1845 1.591310.0166 0.0101 0.5301 1.0612 0.0000 2.0040 2.0044 2.0035 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1048 -0.2326 0.0180 -0.3550 9.9596 -2.0024 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0796 0.3148 1.5733 0.3165 0.0570 0.4209 0.0097 0.4387 :VZZ003: EFG INSIDE SPHERE 3 = -0.170663 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434344845 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7494060241 = 26.1297296748 sum_i Sigma_oo(i)*n(i)/2= 81.6424194783 *n/2= 81.606509763 :EORB -0.71398114318 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324250188 Ry :2S 001: 2S -431.307027269 Ry :2PP001: 2P* -406.199663310 Ry :2P 001: 2P -378.141741927 Ry :3S 001: 3S -90.231408031 Ry :3PP001: 3P* -79.698554743 Ry :3P 001: 3P -74.275126021 Ry :3DD001: 3D* -55.805731318 Ry :3D 001: 3D -54.649723953 Ry :4S 001: 4S -16.876666200 Ry :4PP001: 4P* -13.048573467 Ry :4P 001: 4P -11.918416633 Ry :4DD001: 4D* -5.668673958 Ry :4D 001: 4D -5.476607066 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281078346 Ry :2S 002: 2S -59.205777883 Ry :2PP002: 2P* -50.907917005 Ry :2P 002: 2P -49.990500950 Ry :3S 002: 3S -5.875621848 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 465.280 0.000 0.000 -465.280 :1S 003: 1S -860.106606104 Ry :2S 003: 2S -108.239348230 Ry :2PP003: 2P* -96.595868348 Ry :2P 003: 2P -93.908587996 Ry :3S 003: 3S -12.996562488 Ry :3PP003: 3P* -9.085536474 Ry :3P 003: 3P -8.716496311 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.978628 0.000000 485343.555516 485746.534145 :RTO002: 2 6.092711 0.000000 15302.926325 15309.019036 :RTO003: 3 41.008085 0.000000 36570.164918 36611.173003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2520698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702669 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0321030 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8038120 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2577942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701555 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319154 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8041097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001162 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002530 :DIS : CHARGE DISTANCE ( 0.0002530 for atom 3 spin 1) 0.0002007 :BIG check (qbig,qrms,qtot) 0.843D-04 0.146D-03 0.201D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0000662 :CHARG: CLM CHARGE TOTAL 6.83080 DISTAN 0.0000847 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.5934 Expected 0.7230 Next 0.3205 All 0.5689 :INFO : Bounds 0.243D+00 0.200D+00 0.312D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 3.934 RED 0.593 PRED 0.723 NEXT 0.321 :INFO : DMIXM and Projections 0.200D+00 0.321D+00 :DIRP : |BROYD|= 0.672D-03 |PRATT|= 0.274D-03 ANGLE= 16.5 DEGREES :DIRB : |BROYD|= 0.232D-02 |PRATT|= 0.821D-03 ANGLE= 20.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2578962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319667 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.975812 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 132.256 0.000 0.000 132.256 partial forces TOTAL FORCE 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 0.000 132.256 partial forces TOTAL FORCE WITH 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 132.256000000 partial forces ------- Ba122.scf0 -------- --------- :ITE567:567. 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 = 0.17989E+00 :EFG001: EFG = -7.85455 *10**21 V / m**2 V20 TOT/SRF= -6.80224 -0.03949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.92727 0.00000 0.00000 3.92727 0.00000 0.00000 0.00000 3.92727 0.00000 0.00000 3.92727 0.00000 0.00000 0.00000 -7.85455 0.00000 0.00000 -7.85455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50814E+00 :EFG002: EFG = 1.08887 *10**21 V / m**2 V20 TOT/SRF= 0.94299 -0.03164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54443 0.00000 0.00000 -0.54443 0.00000 0.00000 0.00000 -0.54443 0.00000 0.00000 -0.54443 0.00000 0.00000 0.00000 1.08887 0.00000 0.00000 1.08887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29682E+00 :EFG003: EFG = -0.17996 *10**21 V / m**2 V20 TOT/SRF= -0.15585 -0.00631 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08998 0.00000 0.00000 0.08998 0.00000 0.00000 0.00000 0.08998 0.00000 0.00000 0.08998 0.00000 0.00000 0.00000 -0.17996 0.00000 0.00000 -0.17996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 598.639 0.000 0.000 598.639 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105099E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027614E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3838055E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3838055E-03 :DEN : DENSITY INTEGRALS = -12241.353665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77728 -0.77728 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07995 -1.07995 :VZERO:v0,v0c,v0x -1.51776 -0.77728 -0.74047 v5,v5c,v5x -1.51776 -0.77728 -0.74047 :VZERY:v0,v0c,v0x -1.84230 -1.07995 -0.76235 v5,v5c,v5x -1.84230 -1.07995 -0.76235 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862209 -3.3862209 -3.3812141 -3.3812141 -3.3789089 :EIG00006: -3.3778273 -2.0030142 -2.0030142 -2.0030045 -2.0030045 :EIG00011: -2.0029672 -2.0029049 -2.0020933 -2.0020699 -2.0019461 :EIG00016: -2.0019429 -1.4590256 -0.4006071 -0.3558440 -0.3558440 :EIG00021: -0.3157109 -0.1768538 0.1962472 0.2970613 0.3101903 :EIG00026: 0.3101903 0.3502726 0.3770268 0.3770268 0.4530112 :EIG00031: 0.4562789 0.4955079 0.5160099 0.5160099 0.5395973 :EIG00036: 0.6214337 0.7189872 0.7254185 0.7254185 0.7896031 :EIG00041: 0.8529243 0.8789548 0.9012208 0.9601458 0.9601458 :EIG00046: 0.9802035 1.1285065 1.1348690 1.1348690 1.1693704 :EIG00051: 1.1905478 1.1967634 1.1972319 1.1972319 1.2328666 :EIG00056: 1.2328666 1.2877062 1.4081145 1.4081145 1.4768028 :EIG00061: 1.5352853 1.5642353 1.5779443 1.5911404 1.5911404 :EIG00066: 1.6499633 1.8965303 1.9001649 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.301992 0.344477 2.00000000 :BAN00027: 27 0.317400 0.361000 2.00000000 :BAN00028: 28 0.333646 0.392485 2.00000000 :BAN00029: 29 0.366728 0.418488 2.00000000 :BAN00030: 30 0.401031 0.455610 2.00000000 :BAN00031: 31 0.410029 0.495599 2.00000000 :BAN00032: 32 0.424683 0.502831 2.00000000 :BAN00033: 33 0.448001 0.529965 1.94247886 :BAN00034: 34 0.460512 0.530711 1.86564648 :BAN00035: 35 0.477248 0.605958 0.12601285 :BAN00036: 36 0.484730 0.632975 0.06587965 :BAN00037: 37 0.559789 0.718987 0.00000000 :BAN00038: 38 0.567144 0.725419 0.00000000 :BAN00039: 39 0.689599 0.842880 0.00000000 :BAN00040: 40 0.755684 0.908483 0.00000000 :BAN00041: 41 0.840345 0.961479 0.00000000 Energy to separate low and high energystates: 0.12871 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00700 :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 = 0.60130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072578 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8869 4.9555 0.2047 0.0247 1.6590 3.2965 0.0000 0.0385 0.0466 0.0260 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4512 4.7672 -0.3734 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0341 0.3078 0.1882 0.3114 0.1994 0.3822 0.0238 0.4519 :VZZ001: EFG INSIDE SPHERE 1 = -7.804719 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032912 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3941 6.4353 6.1697 0.0268 2.1266 4.3087 0.0000 1.2747 1.2501 1.1981 2.4469 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2723 6.0639 -3.3425 0.0768 -0.2545 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3044 0.2812 0.3714 0.3162 6.0930 0.4389 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.145420 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804784 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1845 1.591410.0166 0.0101 0.5301 1.0613 0.0000 2.0040 2.0044 2.0035 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1049 -0.2327 0.0180 -0.3549 9.9596 -2.0025 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0796 0.3147 1.5734 0.3165 0.0570 0.4209 0.0097 0.4387 :VZZ003: EFG INSIDE SPHERE 3 = -0.170325 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.436727685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7494060241 = 26.1297296748 sum_i Sigma_oo(i)*n(i)/2= 81.6424194783 *n/2= 81.606509763 :EORB -0.71398114318 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324098525 Ry :2S 001: 2S -431.306886451 Ry :2PP001: 2P* -406.199520244 Ry :2P 001: 2P -378.141599637 Ry :3S 001: 3S -90.231287676 Ry :3PP001: 3P* -79.698433364 Ry :3P 001: 3P -74.275005758 Ry :3DD001: 3D* -55.805608188 Ry :3D 001: 3D -54.649601201 Ry :4S 001: 4S -16.876575219 Ry :4PP001: 4P* -13.048483810 Ry :4P 001: 4P -11.918328648 Ry :4DD001: 4D* -5.668589849 Ry :4D 001: 4D -5.476523531 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281148057 Ry :2S 002: 2S -59.205826271 Ry :2PP002: 2P* -50.907968855 Ry :2P 002: 2P -49.990552487 Ry :3S 002: 3S -5.875628374 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 465.989 0.000 0.000 -465.989 :1S 003: 1S -860.106745494 Ry :2S 003: 2S -108.239479780 Ry :2PP003: 2P* -96.596001087 Ry :2P 003: 2P -93.908720572 Ry :3S 003: 3S -12.996677127 Ry :3PP003: 3P* -9.085650495 Ry :3P 003: 3P -8.716609827 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.974421 0.000000 485343.549261 485746.523681 :RTO002: 2 6.092551 0.000000 15302.927130 15309.019681 :RTO003: 3 41.009815 0.000000 36570.165633 36611.175448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2519804 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320257 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039756 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2578962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319667 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000615 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000485 :DIS : CHARGE DISTANCE ( 0.0000615 for atom 2 spin 1) 0.0000516 :BIG check (qbig,qrms,qtot) 0.205D-04 0.370D-04 0.516D-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 15.66654 DISTAN 0.0000203 :CHARG: CLM CHARGE TOTAL 6.83079 DISTAN 0.0000182 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.2643 Expected 0.3205 Next 0.3750 All 0.2256 :INFO : Bounds 0.400D+00 0.200D+00 0.267D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.736 RED 0.264 PRED 0.321 NEXT 0.375 :INFO : DMIXM and Projections 0.200D+00 0.375D+00 :DIRP : |BROYD|= 0.179D-03 |PRATT|= 0.795D-04 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.391D-03 |PRATT|= 0.184D-03 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2578799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319811 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039827 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.975786 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 132.650 0.000 0.000 132.650 partial forces TOTAL FORCE 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 0.000 132.650 partial forces TOTAL FORCE WITH 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 132.650000000 partial forces ------- Ba122.scf0 -------- --------- :ITE568:568. 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 = 0.17988E+00 :EFG001: EFG = -7.85169 *10**21 V / m**2 V20 TOT/SRF= -6.79976 -0.03948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.92584 0.00000 0.00000 3.92584 0.00000 0.00000 0.00000 3.92584 0.00000 0.00000 3.92584 0.00000 0.00000 0.00000 -7.85169 0.00000 0.00000 -7.85169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50814E+00 :EFG002: EFG = 1.08564 *10**21 V / m**2 V20 TOT/SRF= 0.94019 -0.03163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54282 0.00000 0.00000 -0.54282 0.00000 0.00000 0.00000 -0.54282 0.00000 0.00000 -0.54282 0.00000 0.00000 0.00000 1.08564 0.00000 0.00000 1.08564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29682E+00 :EFG003: EFG = -0.18170 *10**21 V / m**2 V20 TOT/SRF= -0.15735 -0.00634 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09085 0.00000 0.00000 0.09085 0.00000 0.00000 0.00000 0.09085 0.00000 0.00000 0.09085 0.00000 0.00000 0.00000 -0.18170 0.00000 0.00000 -0.18170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 599.322 0.000 0.000 599.322 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105264E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027381E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3837876E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3837876E-03 :DEN : DENSITY INTEGRALS = -12241.355278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77728 -0.77728 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07995 -1.07995 :VZERO:v0,v0c,v0x -1.51776 -0.77728 -0.74048 v5,v5c,v5x -1.51776 -0.77728 -0.74048 :VZERY:v0,v0c,v0x -1.84230 -1.07995 -0.76235 v5,v5c,v5x -1.84230 -1.07995 -0.76235 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862154 -3.3862154 -3.3812085 -3.3812085 -3.3788971 :EIG00006: -3.3778154 -2.0029997 -2.0029997 -2.0029900 -2.0029900 :EIG00011: -2.0029545 -2.0028922 -2.0020782 -2.0020572 -2.0019309 :EIG00016: -2.0019301 -1.4590273 -0.4006090 -0.3558455 -0.3558455 :EIG00021: -0.3157107 -0.1768541 0.1962523 0.2970647 0.3101941 :EIG00026: 0.3101941 0.3502766 0.3770286 0.3770286 0.4530187 :EIG00031: 0.4562865 0.4955121 0.5160150 0.5160150 0.5396019 :EIG00036: 0.6214324 0.7189914 0.7254218 0.7254218 0.7896031 :EIG00041: 0.8529248 0.8789567 0.9012223 0.9601452 0.9601452 :EIG00046: 0.9802032 1.1285061 1.1348693 1.1348693 1.1693698 :EIG00051: 1.1905479 1.1967636 1.1972312 1.1972312 1.2328682 :EIG00056: 1.2328682 1.2877109 1.4081154 1.4081154 1.4768029 :EIG00061: 1.5352854 1.5642342 1.5779443 1.5911423 1.5911423 :EIG00066: 1.6499638 1.8965317 1.9001680 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.301995 0.344477 2.00000000 :BAN00027: 27 0.317403 0.361001 2.00000000 :BAN00028: 28 0.333649 0.392490 2.00000000 :BAN00029: 29 0.366730 0.418494 2.00000000 :BAN00030: 30 0.401035 0.455618 2.00000000 :BAN00031: 31 0.410034 0.495603 2.00000000 :BAN00032: 32 0.424690 0.502834 2.00000000 :BAN00033: 33 0.448008 0.529969 1.94247344 :BAN00034: 34 0.460519 0.530716 1.86562543 :BAN00035: 35 0.477256 0.605961 0.12601500 :BAN00036: 36 0.484735 0.632978 0.06588613 :BAN00037: 37 0.559795 0.718991 0.00000000 :BAN00038: 38 0.567150 0.725422 0.00000000 :BAN00039: 39 0.689599 0.842881 0.00000000 :BAN00040: 40 0.755685 0.908483 0.00000000 :BAN00041: 41 0.840345 0.961479 0.00000000 Energy to separate low and high energystates: 0.12871 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00700 :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 = 0.60130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072590 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8869 4.9555 0.2047 0.0247 1.6590 3.2965 0.0000 0.0385 0.0466 0.0260 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4512 4.7672 -0.3734 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0341 0.3078 0.1882 0.3114 0.1994 0.3822 0.0238 0.4519 :VZZ001: EFG INSIDE SPHERE 1 = -7.804015 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3941 6.4353 6.1697 0.0268 2.1266 4.3087 0.0000 1.2747 1.2501 1.1981 2.4468 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2723 6.0639 -3.3425 0.0768 -0.2545 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3044 0.2812 0.3714 0.3162 6.0929 0.4389 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.147309 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1845 1.591410.0166 0.0101 0.5301 1.0613 0.0000 2.0040 2.0044 2.0035 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1049 -0.2327 0.0180 -0.3549 9.9596 -2.0025 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0796 0.3147 1.5734 0.3165 0.0570 0.4209 0.0097 0.4387 :VZZ003: EFG INSIDE SPHERE 3 = -0.169603 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.436267973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7494060241 = 26.1297296748 sum_i Sigma_oo(i)*n(i)/2= 81.6424194783 *n/2= 81.606509763 :EORB -0.71398114318 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324099648 Ry :2S 001: 2S -431.306887077 Ry :2PP001: 2P* -406.199521029 Ry :2P 001: 2P -378.141600371 Ry :3S 001: 3S -90.231286721 Ry :3PP001: 3P* -79.698432478 Ry :3P 001: 3P -74.275004811 Ry :3DD001: 3D* -55.805607452 Ry :3D 001: 3D -54.649600440 Ry :4S 001: 4S -16.876573894 Ry :4PP001: 4P* -13.048482547 Ry :4P 001: 4P -11.918327437 Ry :4DD001: 4D* -5.668588874 Ry :4D 001: 4D -5.476522582 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281141079 Ry :2S 002: 2S -59.205820839 Ry :2PP002: 2P* -50.907963322 Ry :2P 002: 2P -49.990546964 Ry :3S 002: 3S -5.875620603 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 466.420 0.000 0.000 -466.420 :1S 003: 1S -860.106703389 Ry :2S 003: 2S -108.239444100 Ry :2PP003: 2P* -96.595964072 Ry :2P 003: 2P -93.908683735 Ry :3S 003: 3S -12.996662028 Ry :3PP003: 3P* -9.085635570 Ry :3P 003: 3P -8.716595289 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.974440 0.000000 485343.549398 485746.523838 :RTO002: 2 6.092526 0.000000 15302.927112 15309.019638 :RTO003: 3 41.009801 0.000000 36570.164986 36611.174787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2520404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701956 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319807 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039846 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2578799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319811 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039827 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000172 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000245 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DIS : CHARGE DISTANCE ( 0.0000245 for atom 2 spin 1) 0.0000148 :BIG check (qbig,qrms,qtot) 0.818D-05 0.124D-04 0.148D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66664 DISTAN 0.0000095 :CHARG: CLM CHARGE TOTAL 6.83079 DISTAN 0.0000058 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.4006 Expected 0.3750 Next 0.7623 All 0.3479 :INFO : Bounds 0.400D+00 0.200D+00 0.131D+00 0.131D+00 :DIRM : MEMORY 8/8 RESCALE 3.397 RED 0.401 PRED 0.375 NEXT 0.762 :INFO : DMIXM and Projections 0.131D+00 0.762D+00 :DIRP : |BROYD|= 0.530D-04 |PRATT|= 0.222D-04 ANGLE= 7.5 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.413D-04 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2578766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701924 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039823 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.975776 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 132.902 0.000 0.000 132.902 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 0.000 132.902 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 132.902000000 partial forces ------- Ba122.scf0 -------- --------- :ITE569:569. 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 = 0.17988E+00 :EFG001: EFG = -7.85060 *10**21 V / m**2 V20 TOT/SRF= -6.79882 -0.03948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.92530 0.00000 0.00000 3.92530 0.00000 0.00000 0.00000 3.92530 0.00000 0.00000 3.92530 0.00000 0.00000 0.00000 -7.85060 0.00000 0.00000 -7.85060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50814E+00 :EFG002: EFG = 1.08508 *10**21 V / m**2 V20 TOT/SRF= 0.93971 -0.03163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54254 0.00000 0.00000 -0.54254 0.00000 0.00000 0.00000 -0.54254 0.00000 0.00000 -0.54254 0.00000 0.00000 0.00000 1.08508 0.00000 0.00000 1.08508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29682E+00 :EFG003: EFG = -0.18220 *10**21 V / m**2 V20 TOT/SRF= -0.15779 -0.00635 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09110 0.00000 0.00000 0.09110 0.00000 0.00000 0.00000 0.09110 0.00000 0.00000 0.09110 0.00000 0.00000 0.00000 -0.18220 0.00000 0.00000 -0.18220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 599.524 0.000 0.000 599.524 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105317E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105317E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027329E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3837821E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3837821E-03 :DEN : DENSITY INTEGRALS = -12241.355489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77728 -0.77728 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07995 -1.07995 :VZERO:v0,v0c,v0x -1.51776 -0.77728 -0.74048 v5,v5c,v5x -1.51776 -0.77728 -0.74048 :VZERY:v0,v0c,v0x -1.84230 -1.07995 -0.76235 v5,v5c,v5x -1.84230 -1.07995 -0.76235 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862157 -3.3862157 -3.3812088 -3.3812088 -3.3788970 :EIG00006: -3.3778154 -2.0029967 -2.0029967 -2.0029870 -2.0029870 :EIG00011: -2.0029520 -2.0028897 -2.0020749 -2.0020547 -2.0019277 :EIG00016: -2.0019276 -1.4590273 -0.4006092 -0.3558455 -0.3558455 :EIG00021: -0.3157107 -0.1768542 0.1962536 0.2970650 0.3101939 :EIG00026: 0.3101939 0.3502766 0.3770284 0.3770284 0.4530190 :EIG00031: 0.4562864 0.4955119 0.5160149 0.5160149 0.5396017 :EIG00036: 0.6214323 0.7189924 0.7254219 0.7254219 0.7896030 :EIG00041: 0.8529250 0.8789565 0.9012221 0.9601452 0.9601452 :EIG00046: 0.9802035 1.1285056 1.1348698 1.1348698 1.1693700 :EIG00051: 1.1905481 1.1967641 1.1972314 1.1972314 1.2328686 :EIG00056: 1.2328686 1.2877123 1.4081158 1.4081158 1.4768028 :EIG00061: 1.5352854 1.5642339 1.5779438 1.5911429 1.5911429 :EIG00066: 1.6499640 1.8965321 1.9001688 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.301995 0.344477 2.00000000 :BAN00027: 27 0.317403 0.361000 2.00000000 :BAN00028: 28 0.333649 0.392490 2.00000000 :BAN00029: 29 0.366730 0.418493 2.00000000 :BAN00030: 30 0.401036 0.455618 2.00000000 :BAN00031: 31 0.410034 0.495603 2.00000000 :BAN00032: 32 0.424690 0.502835 2.00000000 :BAN00033: 33 0.448008 0.529969 1.94247428 :BAN00034: 34 0.460519 0.530715 1.86562361 :BAN00035: 35 0.477256 0.605962 0.12601596 :BAN00036: 36 0.484735 0.632978 0.06588615 :BAN00037: 37 0.559794 0.718992 0.00000000 :BAN00038: 38 0.567150 0.725422 0.00000000 :BAN00039: 39 0.689600 0.842881 0.00000000 :BAN00040: 40 0.755685 0.908483 0.00000000 :BAN00041: 41 0.840346 0.961480 0.00000000 Energy to separate low and high energystates: 0.12871 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00700 :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 = 0.60070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.069916 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9551 0.2027 0.0247 1.6591 3.2960 0.0000 0.0385 0.0458 0.0252 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: 1.8528 -1.4512 4.7672 -0.3734 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1878 0.3105 0.1975 0.3790 0.0238 0.4499 :VZZ001: EFG INSIDE SPHERE 1 = -8.056201 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.039958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3939 6.4347 6.1776 0.0268 2.1255 4.3092 0.0000 1.2848 1.2614 1.1802 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2723 6.0639 -3.3425 0.0768 -0.2545 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3043 0.2808 0.3708 0.3149 6.1008 0.4379 0.0205 0.3555 :VZZ002: EFG INSIDE SPHERE 2 = 0.739779 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802339 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.588910.0169 0.0102 0.5296 1.0594 0.0000 2.0041 2.0046 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1049 -0.2327 0.0180 -0.3549 9.9596 -2.0025 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0793 0.3122 1.5709 0.3157 0.0573 0.4196 0.0098 0.4385 :VZZ003: EFG INSIDE SPHERE 3 = -0.222518 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454398763 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2039055216 = 26.1888684235 sum_i Sigma_oo(i)*n(i)/2= 82.0128130351 *n/2= 81.8956019295 :EORB -0.689666711848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324100504 Ry :2S 001: 2S -431.306887654 Ry :2PP001: 2P* -406.199521685 Ry :2P 001: 2P -378.141601001 Ry :3S 001: 3S -90.231286506 Ry :3PP001: 3P* -79.698432299 Ry :3P 001: 3P -74.275004598 Ry :3DD001: 3D* -55.805607347 Ry :3D 001: 3D -54.649600322 Ry :4S 001: 4S -16.876573187 Ry :4PP001: 4P* -13.048481846 Ry :4P 001: 4P -11.918326735 Ry :4DD001: 4D* -5.668588214 Ry :4D 001: 4D -5.476521925 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281143031 Ry :2S 002: 2S -59.205823064 Ry :2PP002: 2P* -50.907965557 Ry :2P 002: 2P -49.990549197 Ry :3S 002: 3S -5.875620845 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 466.547 0.000 0.000 -466.547 :1S 003: 1S -860.106695597 Ry :2S 003: 2S -108.239437351 Ry :2PP003: 2P* -96.595957100 Ry :2P 003: 2P -93.908676792 Ry :3S 003: 3S -12.996658952 Ry :3PP003: 3P* -9.085632527 Ry :3P 003: 3P -8.716592317 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.866608 0.000000 485343.549519 485746.416126 :RTO002: 2 6.089690 0.000000 15302.927135 15309.016825 :RTO003: 3 40.990954 0.000000 36570.164872 36611.155826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2454405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0675215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0390721 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8015303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2578766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701924 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039823 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0061892 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022313 :DIS : CHARGE DISTANCE ( 0.0061892 for atom 2 spin 1) 0.0038095 :BIG check (qbig,qrms,qtot) 0.206D-02 0.302D-02 0.381D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66667 DISTAN 0.0008910 :CHARG: CLM CHARGE TOTAL 6.83079 DISTAN 0.0016476 :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 210.6981 Expected 0.7623 Next 0.0072 All 244.0679 :INFO : Bounds 0.656D-01 0.200D+00 0.138D+02 0.656D-01 :DIRM : MEMORY 8/8 RESCALE 3.387 RED 210.698 PRED 0.762 NEXT 0.007 :INFO : DMIXM and Projections 0.656D-01 0.723D-02 :DIRP : |BROYD|= 0.192D-03 |PRATT|= 0.104D-02 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.845D-03 |PRATT|= 0.504D-02 ANGLE= 37.5 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2578648 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701901 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319968 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.969649 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 132.977 0.000 0.000 132.977 partial forces TOTAL FORCE 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 0.000 132.977 partial forces TOTAL FORCE WITH 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 132.977000000 partial forces ------- Ba122.scf0 -------- --------- :ITE570:570. 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 = -7.85777 *10**21 V / m**2 V20 TOT/SRF= -6.80503 -0.03951 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.92889 0.00000 0.00000 3.92889 0.00000 0.00000 0.00000 3.92889 0.00000 0.00000 3.92889 0.00000 0.00000 0.00000 -7.85777 0.00000 0.00000 -7.85777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50816E+00 :EFG002: EFG = 1.08718 *10**21 V / m**2 V20 TOT/SRF= 0.94153 -0.03162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54359 0.00000 0.00000 -0.54359 0.00000 0.00000 0.00000 -0.54359 0.00000 0.00000 -0.54359 0.00000 0.00000 0.00000 1.08718 0.00000 0.00000 1.08718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29683E+00 :EFG003: EFG = -0.18252 *10**21 V / m**2 V20 TOT/SRF= -0.15807 -0.00634 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09126 0.00000 0.00000 0.09126 0.00000 0.00000 0.00000 0.09126 0.00000 0.00000 0.09126 0.00000 0.00000 0.00000 -0.18252 0.00000 0.00000 -0.18252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 598.849 0.000 0.000 598.849 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105268E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105268E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027794E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3838229E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3838229E-03 :DEN : DENSITY INTEGRALS = -12241.353728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77731 -0.77731 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07995 -1.07995 :VZERO:v0,v0c,v0x -1.51778 -0.77731 -0.74047 v5,v5c,v5x -1.51778 -0.77731 -0.74047 :VZERY:v0,v0c,v0x -1.84230 -1.07995 -0.76235 v5,v5c,v5x -1.84230 -1.07995 -0.76235 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862137 -3.3862137 -3.3812069 -3.3812069 -3.3788896 :EIG00006: -3.3778080 -2.0030051 -2.0030051 -2.0029954 -2.0029954 :EIG00011: -2.0029599 -2.0028976 -2.0020836 -2.0020626 -2.0019364 :EIG00016: -2.0019356 -1.4590438 -0.4006192 -0.3558634 -0.3558634 :EIG00021: -0.3157042 -0.1768515 0.1962522 0.2970704 0.3102017 :EIG00026: 0.3102017 0.3502829 0.3770355 0.3770355 0.4530213 :EIG00031: 0.4562940 0.4955171 0.5160214 0.5160214 0.5396042 :EIG00036: 0.6214190 0.7189905 0.7254210 0.7254210 0.7896046 :EIG00041: 0.8529176 0.8789601 0.9012286 0.9601402 0.9601402 :EIG00046: 0.9801861 1.1285084 1.1348528 1.1348528 1.1693536 :EIG00051: 1.1905377 1.1967486 1.1972196 1.1972196 1.2328680 :EIG00056: 1.2328680 1.2877035 1.4081122 1.4081122 1.4768064 :EIG00061: 1.5352837 1.5642348 1.5779488 1.5911350 1.5911350 :EIG00066: 1.6499564 1.8965343 1.9001718 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302003 0.344481 2.00000000 :BAN00027: 27 0.317410 0.361006 2.00000000 :BAN00028: 28 0.333657 0.392499 2.00000000 :BAN00029: 29 0.366737 0.418500 2.00000000 :BAN00030: 30 0.401043 0.455625 2.00000000 :BAN00031: 31 0.410044 0.495608 2.00000000 :BAN00032: 32 0.424693 0.502832 2.00000000 :BAN00033: 33 0.448014 0.529976 1.94246350 :BAN00034: 34 0.460526 0.530723 1.86562292 :BAN00035: 35 0.477263 0.605958 0.12602197 :BAN00036: 36 0.484740 0.632974 0.06589457 :BAN00037: 37 0.559798 0.718990 0.00000000 :BAN00038: 38 0.567154 0.725421 0.00000000 :BAN00039: 39 0.689588 0.842880 0.00000000 :BAN00040: 40 0.755676 0.908472 0.00000000 :BAN00041: 41 0.840335 0.961473 0.00000000 Energy to separate low and high energystates: 0.12872 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00701 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.069950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9551 0.2027 0.0247 1.6591 3.2960 0.0000 0.0385 0.0458 0.0252 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: 1.8528 -1.4512 4.7673 -0.3734 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1878 0.3105 0.1975 0.3790 0.0238 0.4499 :VZZ001: EFG INSIDE SPHERE 1 = -8.057250 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.039891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3939 6.4347 6.1775 0.0268 2.1254 4.3092 0.0000 1.2848 1.2614 1.1802 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2723 6.0639 -3.3425 0.0767 -0.2545 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3043 0.2808 0.3708 0.3149 6.1008 0.4379 0.0205 0.3555 :VZZ002: EFG INSIDE SPHERE 2 = 0.741686 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589010.0169 0.0102 0.5296 1.0594 0.0000 2.0041 2.0046 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1049 -0.2326 0.0180 -0.3550 9.9596 -2.0025 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0792 0.3123 1.5709 0.3157 0.0573 0.4197 0.0098 0.4385 :VZZ003: EFG INSIDE SPHERE 3 = -0.222851 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454492397 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2039055216 = 26.1888684235 sum_i Sigma_oo(i)*n(i)/2= 82.0128130351 *n/2= 81.8956019295 :EORB -0.689666711848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324119048 Ry :2S 001: 2S -431.306906377 Ry :2PP001: 2P* -406.199540332 Ry :2P 001: 2P -378.141619672 Ry :3S 001: 3S -90.231305970 Ry :3PP001: 3P* -79.698451732 Ry :3P 001: 3P -74.275024055 Ry :3DD001: 3D* -55.805626710 Ry :3D 001: 3D -54.649619695 Ry :4S 001: 4S -16.876592511 Ry :4PP001: 4P* -13.048501115 Ry :4P 001: 4P -11.918345950 Ry :4DD001: 4D* -5.668607227 Ry :4D 001: 4D -5.476540914 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281153733 Ry :2S 002: 2S -59.205832228 Ry :2PP002: 2P* -50.907975086 Ry :2P 002: 2P -49.990558689 Ry :3S 002: 3S -5.875618021 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 466.137 0.000 0.000 -466.137 :1S 003: 1S -860.106720830 Ry :2S 003: 2S -108.239458299 Ry :2PP003: 2P* -96.595978881 Ry :2P 003: 2P -93.908698462 Ry :3S 003: 3S -12.996668043 Ry :3PP003: 3P* -9.085641515 Ry :3P 003: 3P -8.716601082 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.867535 0.000000 485343.549513 485746.417048 :RTO002: 2 6.089567 0.000000 15302.927420 15309.016987 :RTO003: 3 40.990941 0.000000 36570.165260 36611.156200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2455171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0675556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0390046 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8015424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2578648 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701901 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319968 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021823 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0061122 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022199 :DIS : CHARGE DISTANCE ( 0.0061122 for atom 2 spin 1) 0.0037693 :BIG check (qbig,qrms,qtot) 0.204D-02 0.299D-02 0.377D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66659 DISTAN 0.0008802 :CHARG: CLM CHARGE TOTAL 6.83080 DISTAN 0.0016274 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9878 Expected 0.0072 Next 0.0039 All 0.9877 :INFO : Bounds 0.664D-01 0.200D+00 0.255D+02 0.664D-01 :DIRM : MEMORY 8/8 RESCALE 3.376 RED 0.988 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.664D-01 0.392D-02 :DIRP : |BROYD|= 0.199D-03 |PRATT|= 0.104D-02 ANGLE= 133.5 DEGREES :DIRB : |BROYD|= 0.841D-03 |PRATT|= 0.504D-02 ANGLE= 144.2 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2578695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319815 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.969632 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 132.712 0.000 0.000 132.712 partial forces TOTAL FORCE 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 0.000 132.712 partial forces TOTAL FORCE WITH 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 132.712000000 partial forces ------- Ba122.scf0 -------- --------- :ITE571:571. 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 = 0.17988E+00 :EFG001: EFG = -7.85059 *10**21 V / m**2 V20 TOT/SRF= -6.79881 -0.03948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.92529 0.00000 0.00000 3.92529 0.00000 0.00000 0.00000 3.92529 0.00000 0.00000 3.92529 0.00000 0.00000 0.00000 -7.85059 0.00000 0.00000 -7.85059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50814E+00 :EFG002: EFG = 1.08647 *10**21 V / m**2 V20 TOT/SRF= 0.94091 -0.03163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54324 0.00000 0.00000 -0.54324 0.00000 0.00000 0.00000 -0.54324 0.00000 0.00000 -0.54324 0.00000 0.00000 0.00000 1.08647 0.00000 0.00000 1.08647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29682E+00 :EFG003: EFG = -0.18244 *10**21 V / m**2 V20 TOT/SRF= -0.15800 -0.00636 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09122 0.00000 0.00000 0.09122 0.00000 0.00000 0.00000 0.09122 0.00000 0.00000 0.09122 0.00000 0.00000 0.00000 -0.18244 0.00000 0.00000 -0.18244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 599.626 0.000 0.000 599.626 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105347E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105347E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027407E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3837844E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3837844E-03 :DEN : DENSITY INTEGRALS = -12241.355828 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77728 -0.77728 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07995 -1.07995 :VZERO:v0,v0c,v0x -1.51776 -0.77728 -0.74048 v5,v5c,v5x -1.51776 -0.77728 -0.74048 :VZERY:v0,v0c,v0x -1.84230 -1.07995 -0.76235 v5,v5c,v5x -1.84230 -1.07995 -0.76235 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862141 -3.3862141 -3.3812073 -3.3812073 -3.3789001 :EIG00006: -3.3778185 -2.0029902 -2.0029902 -2.0029805 -2.0029805 :EIG00011: -2.0029457 -2.0028835 -2.0020683 -2.0020484 -2.0019213 :EIG00016: -2.0019211 -1.4590280 -0.4006098 -0.3558458 -0.3558458 :EIG00021: -0.3157096 -0.1768529 0.1962547 0.2970663 0.3101933 :EIG00026: 0.3101933 0.3502778 0.3770285 0.3770285 0.4530179 :EIG00031: 0.4562843 0.4955136 0.5160141 0.5160141 0.5396034 :EIG00036: 0.6214325 0.7189943 0.7254226 0.7254226 0.7896033 :EIG00041: 0.8529251 0.8789556 0.9012224 0.9601450 0.9601450 :EIG00046: 0.9802039 1.1285047 1.1348695 1.1348695 1.1693692 :EIG00051: 1.1905471 1.1967634 1.1972304 1.1972304 1.2328694 :EIG00056: 1.2328694 1.2877139 1.4081156 1.4081156 1.4768029 :EIG00061: 1.5352853 1.5642337 1.5779442 1.5911426 1.5911426 :EIG00066: 1.6499636 1.8965315 1.9001688 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.301995 0.344478 2.00000000 :BAN00027: 27 0.317403 0.361001 2.00000000 :BAN00028: 28 0.333649 0.392489 2.00000000 :BAN00029: 29 0.366731 0.418494 2.00000000 :BAN00030: 30 0.401035 0.455616 2.00000000 :BAN00031: 31 0.410033 0.495605 2.00000000 :BAN00032: 32 0.424691 0.502836 2.00000000 :BAN00033: 33 0.448007 0.529969 1.94247566 :BAN00034: 34 0.460518 0.530715 1.86562880 :BAN00035: 35 0.477254 0.605962 0.12601460 :BAN00036: 36 0.484735 0.632979 0.06588094 :BAN00037: 37 0.559795 0.718994 0.00000000 :BAN00038: 38 0.567150 0.725423 0.00000000 :BAN00039: 39 0.689600 0.842881 0.00000000 :BAN00040: 40 0.755686 0.908484 0.00000000 :BAN00041: 41 0.840346 0.961480 0.00000000 Energy to separate low and high energystates: 0.12871 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00700 :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 = 0.60070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.069917 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9551 0.2027 0.0247 1.6591 3.2960 0.0000 0.0385 0.0458 0.0252 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: 1.8528 -1.4512 4.7672 -0.3734 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1878 0.3105 0.1975 0.3790 0.0238 0.4499 :VZZ001: EFG INSIDE SPHERE 1 = -8.056090 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.039968 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3939 6.4347 6.1776 0.0268 2.1255 4.3092 0.0000 1.2848 1.2614 1.1802 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2723 6.0639 -3.3425 0.0768 -0.2545 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3043 0.2808 0.3708 0.3149 6.1008 0.4379 0.0205 0.3555 :VZZ002: EFG INSIDE SPHERE 2 = 0.738341 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.588910.0169 0.0102 0.5296 1.0594 0.0000 2.0041 2.0046 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1049 -0.2327 0.0180 -0.3549 9.9596 -2.0025 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0793 0.3122 1.5709 0.3157 0.0573 0.4196 0.0098 0.4385 :VZZ003: EFG INSIDE SPHERE 3 = -0.222400 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454267200 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2039055216 = 26.1888684235 sum_i Sigma_oo(i)*n(i)/2= 82.0128130351 *n/2= 81.8956019295 :EORB -0.689666711848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324105991 Ry :2S 001: 2S -431.306892539 Ry :2PP001: 2P* -406.199526706 Ry :2P 001: 2P -378.141605976 Ry :3S 001: 3S -90.231290106 Ry :3PP001: 3P* -79.698435962 Ry :3P 001: 3P -74.275008195 Ry :3DD001: 3D* -55.805611124 Ry :3D 001: 3D -54.649604076 Ry :4S 001: 4S -16.876575273 Ry :4PP001: 4P* -13.048483880 Ry :4P 001: 4P -11.918328697 Ry :4DD001: 4D* -5.668590034 Ry :4D 001: 4D -5.476523722 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281139137 Ry :2S 002: 2S -59.205820650 Ry :2PP002: 2P* -50.907962922 Ry :2P 002: 2P -49.990546582 Ry :3S 002: 3S -5.875620776 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 466.608 0.000 0.000 -466.608 :1S 003: 1S -860.106685319 Ry :2S 003: 2S -108.239427990 Ry :2PP003: 2P* -96.595947569 Ry :2P 003: 2P -93.908667284 Ry :3S 003: 3S -12.996652213 Ry :3PP003: 3P* -9.085625833 Ry :3P 003: 3P -8.716585682 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.866684 0.000000 485343.549847 485746.416531 :RTO002: 2 6.089707 0.000000 15302.927077 15309.016784 :RTO003: 3 40.990875 0.000000 36570.164780 36611.155655 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2454374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0675222 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0390819 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8015216 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2578695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319815 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039882 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0061981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022422 :DIS : CHARGE DISTANCE ( 0.0061981 for atom 2 spin 1) 0.0038173 :BIG check (qbig,qrms,qtot) 0.207D-02 0.303D-02 0.382D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66668 DISTAN 0.0008922 :CHARG: CLM CHARGE TOTAL 6.83079 DISTAN 0.0016489 :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0134 Expected 0.0039 Next 0.0077 All 1.0132 :INFO : Bounds 0.655D-01 0.200D+00 0.129D+02 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 3.368 RED 1.013 PRED 0.004 NEXT 0.008 :INFO : DMIXM and Projections 0.655D-01 0.773D-02 :DIRP : |BROYD|= 0.268D-03 |PRATT|= 0.103D-02 ANGLE= 136.3 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.504D-02 ANGLE= 148.8 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2579123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701916 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319415 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8040065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.969652 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 133.018 0.000 0.000 133.018 partial forces TOTAL FORCE 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 0.000 133.018 partial forces TOTAL FORCE WITH 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 133.018000000 partial forces ------- Ba122.scf0 -------- --------- :ITE572:572. 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 = -7.84455 *10**21 V / m**2 V20 TOT/SRF= -6.79358 -0.03945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.92227 0.00000 0.00000 3.92227 0.00000 0.00000 0.00000 3.92227 0.00000 0.00000 3.92227 0.00000 0.00000 0.00000 -7.84455 0.00000 0.00000 -7.84455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50811E+00 :EFG002: EFG = 1.08690 *10**21 V / m**2 V20 TOT/SRF= 0.94128 -0.03165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54345 0.00000 0.00000 -0.54345 0.00000 0.00000 0.00000 -0.54345 0.00000 0.00000 -0.54345 0.00000 0.00000 0.00000 1.08690 0.00000 0.00000 1.08690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29682E+00 :EFG003: EFG = -0.17869 *10**21 V / m**2 V20 TOT/SRF= -0.15475 -0.00632 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08935 0.00000 0.00000 0.08935 0.00000 0.00000 0.00000 0.08935 0.00000 0.00000 0.08935 0.00000 0.00000 0.00000 -0.17869 0.00000 0.00000 -0.17869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 599.383 0.000 0.000 599.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105142E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4026868E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4026868E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3837500E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3837500E-03 :DEN : DENSITY INTEGRALS = -12241.356913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77725 -0.77725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07995 -1.07995 :VZERO:v0,v0c,v0x -1.51774 -0.77725 -0.74048 v5,v5c,v5x -1.51774 -0.77725 -0.74048 :VZERY:v0,v0c,v0x -1.84230 -1.07995 -0.76235 v5,v5c,v5x -1.84230 -1.07995 -0.76235 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862186 -3.3862186 -3.3812117 -3.3812117 -3.3789184 :EIG00006: -3.3778368 -2.0029889 -2.0029889 -2.0029792 -2.0029792 :EIG00011: -2.0029422 -2.0028800 -2.0020679 -2.0020449 -2.0019206 :EIG00016: -2.0019178 -1.4590073 -0.4005961 -0.3558230 -0.3558230 :EIG00021: -0.3157163 -0.1768542 0.1962501 0.2970569 0.3101819 :EIG00026: 0.3101819 0.3502681 0.3770198 0.3770198 0.4530087 :EIG00031: 0.4562696 0.4955056 0.5160028 0.5160028 0.5395990 :EIG00036: 0.6214507 0.7189922 0.7254223 0.7254223 0.7896022 :EIG00041: 0.8529336 0.8789503 0.9012143 0.9601518 0.9601518 :EIG00046: 0.9802251 1.1285028 1.1348883 1.1348883 1.1693883 :EIG00051: 1.1905582 1.1967799 1.1972440 1.1972440 1.2328689 :EIG00056: 1.2328689 1.2877183 1.4081180 1.4081180 1.4767991 :EIG00061: 1.5352870 1.5642344 1.5779403 1.5911489 1.5911489 :EIG00066: 1.6499717 1.8965270 1.9001606 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.301984 0.344474 2.00000000 :BAN00027: 27 0.317393 0.360996 2.00000000 :BAN00028: 28 0.333639 0.392473 2.00000000 :BAN00029: 29 0.366722 0.418483 2.00000000 :BAN00030: 30 0.401023 0.455601 2.00000000 :BAN00031: 31 0.410018 0.495596 2.00000000 :BAN00032: 32 0.424682 0.502837 2.00000000 :BAN00033: 33 0.447994 0.529957 1.94248922 :BAN00034: 34 0.460505 0.530703 1.86564723 :BAN00035: 35 0.477240 0.605964 0.12600083 :BAN00036: 36 0.484726 0.632982 0.06586273 :BAN00037: 37 0.559787 0.718992 0.00000000 :BAN00038: 38 0.567142 0.725422 0.00000000 :BAN00039: 39 0.689613 0.842881 0.00000000 :BAN00040: 40 0.755696 0.908498 0.00000000 :BAN00041: 41 0.840359 0.961488 0.00000000 Energy to separate low and high energystates: 0.12870 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00700 :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 = 0.60070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.069867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8865 4.9551 0.2027 0.0247 1.6591 3.2960 0.0000 0.0385 0.0458 0.0252 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: 1.8528 -1.4511 4.7672 -0.3734 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1878 0.3105 0.1974 0.3790 0.0238 0.4499 :VZZ001: EFG INSIDE SPHERE 1 = -8.055746 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.040084 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3940 6.4347 6.1777 0.0268 2.1255 4.3092 0.0000 1.2848 1.2614 1.1801 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2723 6.0639 -3.3425 0.0768 -0.2545 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3043 0.2808 0.3708 0.3149 6.1009 0.4379 0.0205 0.3555 :VZZ002: EFG INSIDE SPHERE 2 = 0.733812 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802304 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.588910.0169 0.0102 0.5295 1.0594 0.0000 2.0041 2.0046 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1048 -0.2327 0.0180 -0.3549 9.9596 -2.0025 0.0004 -1.5146 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0793 0.3122 1.5709 0.3157 0.0573 0.4196 0.0098 0.4385 :VZZ003: EFG INSIDE SPHERE 3 = -0.223176 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454422855 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2039055216 = 26.1888684235 sum_i Sigma_oo(i)*n(i)/2= 82.0128130351 *n/2= 81.8956019295 :EORB -0.689666711848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324085071 Ry :2S 001: 2S -431.306871998 Ry :2PP001: 2P* -406.199506041 Ry :2P 001: 2P -378.141585352 Ry :3S 001: 3S -90.231271009 Ry :3PP001: 3P* -79.698416800 Ry :3P 001: 3P -74.274989096 Ry :3DD001: 3D* -55.805591817 Ry :3D 001: 3D -54.649584793 Ry :4S 001: 4S -16.876556919 Ry :4PP001: 4P* -13.048465491 Ry :4P 001: 4P -11.918310287 Ry :4DD001: 4D* -5.668571466 Ry :4D 001: 4D -5.476505138 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281123573 Ry :2S 002: 2S -59.205804281 Ry :2PP002: 2P* -50.907946213 Ry :2P 002: 2P -49.990529912 Ry :3S 002: 3S -5.875628397 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 466.445 0.000 0.000 -466.445 :1S 003: 1S -860.106685090 Ry :2S 003: 2S -108.239428399 Ry :2PP003: 2P* -96.595947977 Ry :2P 003: 2P -93.908667693 Ry :3S 003: 3S -12.996650095 Ry :3PP003: 3P* -9.085623706 Ry :3P 003: 3P -8.716583505 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.865850 0.000000 485343.549668 485746.415518 :RTO002: 2 6.089906 0.000000 15302.926638 15309.016543 :RTO003: 3 40.990838 0.000000 36570.164838 36611.155677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2453073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0674727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0391976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8014958 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2579123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701916 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319415 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8040065 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0063296 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022842 :DIS : CHARGE DISTANCE ( 0.0063296 for atom 2 spin 1) 0.0038960 :BIG check (qbig,qrms,qtot) 0.211D-02 0.309D-02 0.390D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66661 DISTAN 0.0009091 :CHARG: CLM CHARGE TOTAL 6.83079 DISTAN 0.0016810 :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0192 Expected 0.0077 Next 0.0032 All 1.0194 :INFO : Bounds 0.643D-01 0.200D+00 0.311D+02 0.643D-01 :DIRM : MEMORY 8/8 RESCALE 3.376 RED 1.019 PRED 0.008 NEXT 0.003 :INFO : DMIXM and Projections 0.643D-01 0.322D-02 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.104D-02 ANGLE= 39.0 DEGREES :DIRB : |BROYD|= 0.186D-02 |PRATT|= 0.504D-02 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2578573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701929 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320001 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.969681 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 132.938 0.000 0.000 132.938 partial forces TOTAL FORCE 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 0.000 132.938 partial forces TOTAL FORCE WITH 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 132.938000000 partial forces ------- Ba122.scf0 -------- --------- :ITE573:573. 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 = -7.85424 *10**21 V / m**2 V20 TOT/SRF= -6.80197 -0.03950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.92712 0.00000 0.00000 3.92712 0.00000 0.00000 0.00000 3.92712 0.00000 0.00000 3.92712 0.00000 0.00000 0.00000 -7.85424 0.00000 0.00000 -7.85424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50815E+00 :EFG002: EFG = 1.08562 *10**21 V / m**2 V20 TOT/SRF= 0.94017 -0.03162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54281 0.00000 0.00000 -0.54281 0.00000 0.00000 0.00000 -0.54281 0.00000 0.00000 -0.54281 0.00000 0.00000 0.00000 1.08562 0.00000 0.00000 1.08562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29682E+00 :EFG003: EFG = -0.18377 *10**21 V / m**2 V20 TOT/SRF= -0.15915 -0.00636 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09188 0.00000 0.00000 0.09188 0.00000 0.00000 0.00000 0.09188 0.00000 0.00000 0.09188 0.00000 0.00000 0.00000 -0.18377 0.00000 0.00000 -0.18377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 599.577 0.000 0.000 599.577 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105392E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027625E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3838054E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3838054E-03 :DEN : DENSITY INTEGRALS = -12241.354983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77729 -0.77729 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07994 -1.07994 :VZERO:v0,v0c,v0x -1.51777 -0.77729 -0.74048 v5,v5c,v5x -1.51777 -0.77729 -0.74048 :VZERY:v0,v0c,v0x -1.84229 -1.07994 -0.76235 v5,v5c,v5x -1.84229 -1.07994 -0.76235 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862135 -3.3862135 -3.3812067 -3.3812067 -3.3788893 :EIG00006: -3.3778077 -2.0029968 -2.0029968 -2.0029871 -2.0029871 :EIG00011: -2.0029530 -2.0028908 -2.0020748 -2.0020558 -2.0019287 :EIG00016: -2.0019275 -1.4590370 -0.4006155 -0.3558562 -0.3558562 :EIG00021: -0.3157072 -0.1768531 0.1962555 0.2970696 0.3101992 :EIG00026: 0.3101992 0.3502810 0.3770325 0.3770325 0.4530228 :EIG00031: 0.4562928 0.4955159 0.5160199 0.5160199 0.5396037 :EIG00036: 0.6214238 0.7189934 0.7254220 0.7254220 0.7896037 :EIG00041: 0.8529210 0.8789588 0.9012261 0.9601420 0.9601420 :EIG00046: 0.9801935 1.1285065 1.1348607 1.1348607 1.1693609 :EIG00051: 1.1905426 1.1967561 1.1972249 1.1972249 1.2328689 :EIG00056: 1.2328689 1.2877099 1.4081146 1.4081146 1.4768048 :EIG00061: 1.5352848 1.5642337 1.5779459 1.5911397 1.5911397 :EIG00066: 1.6499601 1.8965340 1.9001725 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302000 0.344479 2.00000000 :BAN00027: 27 0.317408 0.361003 2.00000000 :BAN00028: 28 0.333654 0.392497 2.00000000 :BAN00029: 29 0.366734 0.418498 2.00000000 :BAN00030: 30 0.401041 0.455624 2.00000000 :BAN00031: 31 0.410041 0.495607 2.00000000 :BAN00032: 32 0.424694 0.502834 2.00000000 :BAN00033: 33 0.448014 0.529975 1.94247130 :BAN00034: 34 0.460525 0.530721 1.86562364 :BAN00035: 35 0.477262 0.605961 0.12602545 :BAN00036: 36 0.484739 0.632977 0.06589623 :BAN00037: 37 0.559798 0.718993 0.00000000 :BAN00038: 38 0.567153 0.725422 0.00000000 :BAN00039: 39 0.689593 0.842881 0.00000000 :BAN00040: 40 0.755681 0.908477 0.00000000 :BAN00041: 41 0.840340 0.961476 0.00000000 Energy to separate low and high energystates: 0.12871 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00701 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.069939 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9551 0.2027 0.0247 1.6591 3.2960 0.0000 0.0385 0.0458 0.0252 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: 1.8528 -1.4512 4.7673 -0.3734 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1878 0.3105 0.1975 0.3790 0.0238 0.4499 :VZZ001: EFG INSIDE SPHERE 1 = -8.056454 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.039907 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3939 6.4347 6.1775 0.0268 2.1255 4.3092 0.0000 1.2848 1.2614 1.1802 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2723 6.0639 -3.3425 0.0768 -0.2545 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3043 0.2808 0.3708 0.3149 6.1008 0.4379 0.0205 0.3555 :VZZ002: EFG INSIDE SPHERE 2 = 0.741620 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589010.0169 0.0102 0.5296 1.0594 0.0000 2.0041 2.0046 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1049 -0.2327 0.0180 -0.3549 9.9596 -2.0025 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0792 0.3123 1.5709 0.3157 0.0573 0.4197 0.0098 0.4385 :VZZ003: EFG INSIDE SPHERE 3 = -0.222210 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454320566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2039055216 = 26.1888684235 sum_i Sigma_oo(i)*n(i)/2= 82.0128130351 *n/2= 81.8956019295 :EORB -0.689666711848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324111993 Ry :2S 001: 2S -431.306898797 Ry :2PP001: 2P* -406.199532917 Ry :2P 001: 2P -378.141612203 Ry :3S 001: 3S -90.231296703 Ry :3PP001: 3P* -79.698442541 Ry :3P 001: 3P -74.275014795 Ry :3DD001: 3D* -55.805617680 Ry :3D 001: 3D -54.649610638 Ry :4S 001: 4S -16.876582551 Ry :4PP001: 4P* -13.048491201 Ry :4P 001: 4P -11.918336069 Ry :4DD001: 4D* -5.668597547 Ry :4D 001: 4D -5.476531255 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281147063 Ry :2S 002: 2S -59.205828721 Ry :2PP002: 2P* -50.907971177 Ry :2P 002: 2P -49.990554817 Ry :3S 002: 3S -5.875617494 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 466.583 0.000 0.000 -466.583 :1S 003: 1S -860.106696235 Ry :2S 003: 2S -108.239437430 Ry :2PP003: 2P* -96.595957234 Ry :2P 003: 2P -93.908676919 Ry :3S 003: 3S -12.996659465 Ry :3PP003: 3P* -9.085633046 Ry :3P 003: 3P -8.716592848 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.867022 0.000000 485343.549702 485746.416725 :RTO002: 2 6.089602 0.000000 15302.927297 15309.016899 :RTO003: 3 40.990955 0.000000 36570.164865 36611.155820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2454996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0675444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0390208 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8015405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2578573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701929 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320001 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0061307 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022144 :DIS : CHARGE DISTANCE ( 0.0061307 for atom 2 spin 1) 0.0037753 :BIG check (qbig,qrms,qtot) 0.204D-02 0.300D-02 0.378D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66670 DISTAN 0.0008827 :CHARG: CLM CHARGE TOTAL 6.83080 DISTAN 0.0016315 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9708 Expected 0.0032 Next 0.0038 All 0.9706 :INFO : Bounds 0.662D-01 0.200D+00 0.265D+02 0.662D-01 :DIRM : MEMORY 8/8 RESCALE 3.362 RED 0.971 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.662D-01 0.378D-02 :DIRP : |BROYD|= 0.551D-04 |PRATT|= 0.103D-02 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.297D-03 |PRATT|= 0.504D-02 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2578602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320058 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039675 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.969636 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 132.994 0.000 0.000 132.994 partial forces TOTAL FORCE 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 0.000 132.994 partial forces TOTAL FORCE WITH 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 132.994000000 partial forces ------- Ba122.scf0 -------- --------- :ITE574:574. 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 = -7.85528 *10**21 V / m**2 V20 TOT/SRF= -6.80287 -0.03951 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.92764 0.00000 0.00000 3.92764 0.00000 0.00000 0.00000 3.92764 0.00000 0.00000 3.92764 0.00000 0.00000 0.00000 -7.85528 0.00000 0.00000 -7.85528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50816E+00 :EFG002: EFG = 1.08423 *10**21 V / m**2 V20 TOT/SRF= 0.93897 -0.03161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54212 0.00000 0.00000 -0.54212 0.00000 0.00000 0.00000 -0.54212 0.00000 0.00000 -0.54212 0.00000 0.00000 0.00000 1.08423 0.00000 0.00000 1.08423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29682E+00 :EFG003: EFG = -0.18390 *10**21 V / m**2 V20 TOT/SRF= -0.15926 -0.00636 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09195 0.00000 0.00000 0.09195 0.00000 0.00000 0.00000 0.09195 0.00000 0.00000 0.09195 0.00000 0.00000 0.00000 -0.18390 0.00000 0.00000 -0.18390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 599.440 0.000 0.000 599.440 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105391E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105391E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027569E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3838129E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3838129E-03 :DEN : DENSITY INTEGRALS = -12241.354562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77730 -0.77730 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07994 -1.07994 :VZERO:v0,v0c,v0x -1.51778 -0.77730 -0.74047 v5,v5c,v5x -1.51778 -0.77730 -0.74047 :VZERY:v0,v0c,v0x -1.84229 -1.07994 -0.76235 v5,v5c,v5x -1.84229 -1.07994 -0.76235 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862146 -3.3862146 -3.3812079 -3.3812079 -3.3788832 :EIG00006: -3.3778016 -2.0029995 -2.0029995 -2.0029898 -2.0029898 :EIG00011: -2.0029558 -2.0028935 -2.0020774 -2.0020585 -2.0019315 :EIG00016: -2.0019302 -1.4590420 -0.4006185 -0.3558619 -0.3558619 :EIG00021: -0.3157055 -0.1768529 0.1962554 0.2970707 0.3102023 :EIG00026: 0.3102023 0.3502818 0.3770349 0.3770349 0.4530253 :EIG00031: 0.4562975 0.4955157 0.5160229 0.5160229 0.5396025 :EIG00036: 0.6214190 0.7189923 0.7254215 0.7254215 0.7896044 :EIG00041: 0.8529186 0.8789609 0.9012282 0.9601406 0.9601406 :EIG00046: 0.9801876 1.1285078 1.1348556 1.1348556 1.1693562 :EIG00051: 1.1905402 1.1967519 1.1972218 1.1972218 1.2328686 :EIG00056: 1.2328686 1.2877070 1.4081140 1.4081140 1.4768063 :EIG00061: 1.5352845 1.5642340 1.5779469 1.5911377 1.5911377 :EIG00066: 1.6499581 1.8965361 1.9001746 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302003 0.344480 2.00000000 :BAN00027: 27 0.317410 0.361004 2.00000000 :BAN00028: 28 0.333656 0.392501 2.00000000 :BAN00029: 29 0.366736 0.418500 2.00000000 :BAN00030: 30 0.401044 0.455629 2.00000000 :BAN00031: 31 0.410046 0.495607 2.00000000 :BAN00032: 32 0.424695 0.502833 2.00000000 :BAN00033: 33 0.448017 0.529978 1.94246419 :BAN00034: 34 0.460529 0.530724 1.86560868 :BAN00035: 35 0.477266 0.605959 0.12602594 :BAN00036: 36 0.484741 0.632975 0.06590119 :BAN00037: 37 0.559799 0.718992 0.00000000 :BAN00038: 38 0.567154 0.725422 0.00000000 :BAN00039: 39 0.689589 0.842881 0.00000000 :BAN00040: 40 0.755677 0.908473 0.00000000 :BAN00041: 41 0.840336 0.961474 0.00000000 Energy to separate low and high energystates: 0.12872 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00701 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.069950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9551 0.2027 0.0247 1.6591 3.2960 0.0000 0.0385 0.0458 0.0252 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: 1.8528 -1.4512 4.7673 -0.3734 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1878 0.3105 0.1975 0.3790 0.0238 0.4499 :VZZ001: EFG INSIDE SPHERE 1 = -8.056691 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.039879 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3939 6.4347 6.1775 0.0268 2.1254 4.3092 0.0000 1.2847 1.2614 1.1802 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2723 6.0639 -3.3425 0.0767 -0.2545 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3043 0.2808 0.3708 0.3149 6.1008 0.4379 0.0205 0.3555 :VZZ002: EFG INSIDE SPHERE 2 = 0.743896 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589010.0169 0.0102 0.5296 1.0594 0.0000 2.0041 2.0046 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1049 -0.2327 0.0180 -0.3550 9.9596 -2.0025 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0792 0.3123 1.5709 0.3157 0.0573 0.4197 0.0098 0.4385 :VZZ003: EFG INSIDE SPHERE 3 = -0.222175 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454345635 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2039055216 = 26.1888684235 sum_i Sigma_oo(i)*n(i)/2= 82.0128130351 *n/2= 81.8956019295 :EORB -0.689666711848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324115970 Ry :2S 001: 2S -431.306902847 Ry :2PP001: 2P* -406.199536953 Ry :2P 001: 2P -378.141616244 Ry :3S 001: 3S -90.231300854 Ry :3PP001: 3P* -79.698446686 Ry :3P 001: 3P -74.275018946 Ry :3DD001: 3D* -55.805621818 Ry :3D 001: 3D -54.649614778 Ry :4S 001: 4S -16.876586936 Ry :4PP001: 4P* -13.048495601 Ry :4P 001: 4P -11.918340487 Ry :4DD001: 4D* -5.668602013 Ry :4D 001: 4D -5.476535728 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281151771 Ry :2S 002: 2S -59.205833532 Ry :2PP002: 2P* -50.907976074 Ry :2P 002: 2P -49.990559705 Ry :3S 002: 3S -5.875616614 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 466.507 0.000 0.000 -466.507 :1S 003: 1S -860.106699216 Ry :2S 003: 2S -108.239440094 Ry :2PP003: 2P* -96.595959923 Ry :2P 003: 2P -93.908679605 Ry :3S 003: 3S -12.996662308 Ry :3PP003: 3P* -9.085635876 Ry :3P 003: 3P -8.716595678 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.867234 0.000000 485343.549655 485746.416889 :RTO002: 2 6.089544 0.000000 15302.927411 15309.016956 :RTO003: 3 40.990991 0.000000 36570.164866 36611.155857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2455278 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0675560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0389924 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8015491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2578602 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039675 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0060977 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022002 :DIS : CHARGE DISTANCE ( 0.0060977 for atom 2 spin 1) 0.0037545 :BIG check (qbig,qrms,qtot) 0.203D-02 0.298D-02 0.375D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66670 DISTAN 0.0008780 :CHARG: CLM CHARGE TOTAL 6.83080 DISTAN 0.0016230 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9948 Expected 0.0038 Next 0.0032 All 0.9948 :INFO : Bounds 0.666D-01 0.200D+00 0.308D+02 0.666D-01 :DIRM : MEMORY 8/8 RESCALE 3.403 RED 0.995 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.666D-01 0.324D-02 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.105D-02 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.558D-03 |PRATT|= 0.504D-02 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2578584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039581 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.969629 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 132.933 0.000 0.000 132.933 partial forces TOTAL FORCE 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 0.000 132.933 partial forces TOTAL FORCE WITH 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 132.933000000 partial forces ------- Ba122.scf0 -------- --------- :ITE575:575. 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 = -7.85747 *10**21 V / m**2 V20 TOT/SRF= -6.80477 -0.03952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.92873 0.00000 0.00000 3.92873 0.00000 0.00000 0.00000 3.92873 0.00000 0.00000 3.92873 0.00000 0.00000 0.00000 -7.85747 0.00000 0.00000 -7.85747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50817E+00 :EFG002: EFG = 1.08320 *10**21 V / m**2 V20 TOT/SRF= 0.93808 -0.03160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54160 0.00000 0.00000 -0.54160 0.00000 0.00000 0.00000 -0.54160 0.00000 0.00000 -0.54160 0.00000 0.00000 0.00000 1.08320 0.00000 0.00000 1.08320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29682E+00 :EFG003: EFG = -0.18433 *10**21 V / m**2 V20 TOT/SRF= -0.15963 -0.00637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09216 0.00000 0.00000 0.09216 0.00000 0.00000 0.00000 0.09216 0.00000 0.00000 0.09216 0.00000 0.00000 0.00000 -0.18433 0.00000 0.00000 -0.18433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 599.241 0.000 0.000 599.241 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105409E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105409E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027573E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3838308E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3838308E-03 :DEN : DENSITY INTEGRALS = -12241.353905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77732 -0.77732 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07994 -1.07994 :VZERO:v0,v0c,v0x -1.51779 -0.77732 -0.74047 v5,v5c,v5x -1.51779 -0.77732 -0.74047 :VZERY:v0,v0c,v0x -1.84229 -1.07994 -0.76235 v5,v5c,v5x -1.84229 -1.07994 -0.76235 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862135 -3.3862135 -3.3812068 -3.3812068 -3.3788734 :EIG00006: -3.3777918 -2.0030024 -2.0030024 -2.0029926 -2.0029926 :EIG00011: -2.0029589 -2.0028967 -2.0020802 -2.0020617 -2.0019346 :EIG00016: -2.0019329 -1.4590517 -0.4006246 -0.3558727 -0.3558727 :EIG00021: -0.3157018 -0.1768519 0.1962561 0.2970744 0.3102083 :EIG00026: 0.3102083 0.3502857 0.3770397 0.3770397 0.4530295 :EIG00031: 0.4563054 0.4955185 0.5160286 0.5160286 0.5396035 :EIG00036: 0.6214101 0.7189918 0.7254213 0.7254213 0.7896056 :EIG00041: 0.8529144 0.8789642 0.9012327 0.9601378 0.9601378 :EIG00046: 0.9801768 1.1285097 1.1348459 1.1348459 1.1693469 :EIG00051: 1.1905350 1.1967435 1.1972155 1.1972155 1.2328686 :EIG00056: 1.2328686 1.2877025 1.4081129 1.4081129 1.4768090 :EIG00061: 1.5352840 1.5642344 1.5779495 1.5911340 1.5911340 :EIG00066: 1.6499540 1.8965392 1.9001784 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302009 0.344482 2.00000000 :BAN00027: 27 0.317415 0.361006 2.00000000 :BAN00028: 28 0.333661 0.392509 2.00000000 :BAN00029: 29 0.366740 0.418505 2.00000000 :BAN00030: 30 0.401050 0.455636 2.00000000 :BAN00031: 31 0.410054 0.495609 2.00000000 :BAN00032: 32 0.424698 0.502832 2.00000000 :BAN00033: 33 0.448023 0.529984 1.94245653 :BAN00034: 34 0.460535 0.530730 1.86559926 :BAN00035: 35 0.477273 0.605958 0.12603247 :BAN00036: 36 0.484745 0.632973 0.06591175 :BAN00037: 37 0.559803 0.718992 0.00000000 :BAN00038: 38 0.567158 0.725421 0.00000000 :BAN00039: 39 0.689582 0.842881 0.00000000 :BAN00040: 40 0.755672 0.908465 0.00000000 :BAN00041: 41 0.840329 0.961470 0.00000000 Energy to separate low and high energystates: 0.12872 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00701 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.069974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9551 0.2027 0.0247 1.6591 3.2960 0.0000 0.0385 0.0458 0.0252 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: 1.8528 -1.4512 4.7673 -0.3734 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1878 0.3105 0.1975 0.3790 0.0238 0.4499 :VZZ001: EFG INSIDE SPHERE 1 = -8.057070 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.039823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3939 6.4347 6.1775 0.0268 2.1254 4.3092 0.0000 1.2847 1.2614 1.1802 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: 0.0897 -0.2723 6.0639 -3.3425 0.0767 -0.2545 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3043 0.2809 0.3708 0.3149 6.1007 0.4379 0.0205 0.3555 :VZZ002: EFG INSIDE SPHERE 2 = 0.746721 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589010.0169 0.0102 0.5296 1.0594 0.0000 2.0041 2.0046 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1049 -0.2326 0.0180 -0.3550 9.9596 -2.0025 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0792 0.3123 1.5710 0.3157 0.0573 0.4197 0.0098 0.4385 :VZZ003: EFG INSIDE SPHERE 3 = -0.222082 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454314017 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2039055216 = 26.1888684235 sum_i Sigma_oo(i)*n(i)/2= 82.0128130351 *n/2= 81.8956019295 :EORB -0.689666711848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324127240 Ry :2S 001: 2S -431.306913865 Ry :2PP001: 2P* -406.199548032 Ry :2P 001: 2P -378.141627303 Ry :3S 001: 3S -90.231311231 Ry :3PP001: 3P* -79.698457094 Ry :3P 001: 3P -74.275029322 Ry :3DD001: 3D* -55.805632286 Ry :3D 001: 3D -54.649625235 Ry :4S 001: 4S -16.876596669 Ry :4PP001: 4P* -13.048505322 Ry :4P 001: 4P -11.918350185 Ry :4DD001: 4D* -5.668611690 Ry :4D 001: 4D -5.476545399 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281154617 Ry :2S 002: 2S -59.205837887 Ry :2PP002: 2P* -50.907980378 Ry :2P 002: 2P -49.990564010 Ry :3S 002: 3S -5.875613276 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 466.396 0.000 0.000 -466.396 :1S 003: 1S -860.106704089 Ry :2S 003: 2S -108.239444020 Ry :2PP003: 2P* -96.595963978 Ry :2P 003: 2P -93.908683642 Ry :3S 003: 3S -12.996665468 Ry :3PP003: 3P* -9.085639020 Ry :3P 003: 3P -8.716598807 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.867701 0.000000 485343.549795 485746.417496 :RTO002: 2 6.089448 0.000000 15302.927558 15309.017006 :RTO003: 3 40.991020 0.000000 36570.164895 36611.155915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2455893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0675792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0389364 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8015626 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2578584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039581 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0060416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0021795 :DIS : CHARGE DISTANCE ( 0.0060416 for atom 2 spin 1) 0.0037199 :BIG check (qbig,qrms,qtot) 0.201D-02 0.295D-02 0.372D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66671 DISTAN 0.0008699 :CHARG: CLM CHARGE TOTAL 6.83080 DISTAN 0.0016078 :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9907 Expected 0.0032 Next 0.0043 All 0.9906 :INFO : Bounds 0.672D-01 0.200D+00 0.235D+02 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 3.466 RED 0.991 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.672D-01 0.425D-02 :DIRP : |BROYD|= 0.783D-03 |PRATT|= 0.106D-02 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.417D-02 |PRATT|= 0.505D-02 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2578518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320916 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8038857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.969614 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 132.845 0.000 0.000 132.845 partial forces TOTAL FORCE 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 0.000 132.845 partial forces TOTAL FORCE WITH 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 132.845000000 partial forces ------- Ba122.scf0 -------- --------- :ITE576:576. 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 = 0.17978E+00 :EFG001: EFG = -7.87307 *10**21 V / m**2 V20 TOT/SRF= -6.81828 -0.03964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.93654 0.00000 0.00000 3.93654 0.00000 0.00000 0.00000 3.93654 0.00000 0.00000 3.93654 0.00000 0.00000 0.00000 -7.87307 0.00000 0.00000 -7.87307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50828E+00 :EFG002: EFG = 1.07458 *10**21 V / m**2 V20 TOT/SRF= 0.93061 -0.03152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53729 0.00000 0.00000 -0.53729 0.00000 0.00000 0.00000 -0.53729 0.00000 0.00000 -0.53729 0.00000 0.00000 0.00000 1.07458 0.00000 0.00000 1.07458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29683E+00 :EFG003: EFG = -0.18730 *10**21 V / m**2 V20 TOT/SRF= -0.16221 -0.00639 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09365 0.00000 0.00000 0.09365 0.00000 0.00000 0.00000 0.09365 0.00000 0.00000 0.09365 0.00000 0.00000 0.00000 -0.18730 0.00000 0.00000 -0.18730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 597.742 0.000 0.000 597.742 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105534E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105534E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027469E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3839624E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3839624E-03 :DEN : DENSITY INTEGRALS = -12241.348756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77743 -0.77743 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07992 -1.07992 :VZERO:v0,v0c,v0x -1.51789 -0.77743 -0.74046 v5,v5c,v5x -1.51789 -0.77743 -0.74046 :VZERY:v0,v0c,v0x -1.84228 -1.07992 -0.76236 v5,v5c,v5x -1.84228 -1.07992 -0.76236 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0160 E(BOTTOM)= -2.076 E(TOP)= -1.956 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862081 -3.3862081 -3.3812018 -3.3812018 -3.3788010 :EIG00006: -3.3777194 -2.0030251 -2.0030251 -2.0030154 -2.0030154 :EIG00011: -2.0029839 -2.0029216 -2.0021023 -2.0020868 -2.0019597 :EIG00016: -2.0019550 -1.4591248 -0.4006699 -0.3559540 -0.3559540 :EIG00021: -0.3156737 -0.1768440 0.1962608 0.2971015 0.3102527 :EIG00026: 0.3102527 0.3503128 0.3770750 0.3770750 0.4530603 :EIG00031: 0.4563638 0.4955370 0.5160706 0.5160706 0.5396083 :EIG00036: 0.6213433 0.7189870 0.7254193 0.7254193 0.7896149 :EIG00041: 0.8528823 0.8789889 0.9012661 0.9601169 0.9601169 :EIG00046: 0.9800958 1.1285235 1.1347727 1.1347727 1.1692776 :EIG00051: 1.1904962 1.1966807 1.1971684 1.1971684 1.2328688 :EIG00056: 1.2328688 1.2876683 1.4081041 1.4081041 1.4768290 :EIG00061: 1.5352797 1.5642374 1.5779685 1.5911058 1.5911058 :EIG00066: 1.6499239 1.8965635 1.9002068 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302051 0.344499 2.00000000 :BAN00027: 27 0.317452 0.361025 2.00000000 :BAN00028: 28 0.333699 0.392567 2.00000000 :BAN00029: 29 0.366772 0.418538 2.00000000 :BAN00030: 30 0.401095 0.455694 2.00000000 :BAN00031: 31 0.410113 0.495628 2.00000000 :BAN00032: 32 0.424721 0.502820 2.00000000 :BAN00033: 33 0.448068 0.530028 1.94239763 :BAN00034: 34 0.460584 0.530774 1.86552118 :BAN00035: 35 0.477325 0.605944 0.12607909 :BAN00036: 36 0.484773 0.632955 0.06598942 :BAN00037: 37 0.559828 0.718987 0.00000000 :BAN00038: 38 0.567182 0.725419 0.00000000 :BAN00039: 39 0.689530 0.842883 0.00000000 :BAN00040: 40 0.755630 0.908411 0.00000000 :BAN00041: 41 0.840280 0.961439 0.00000000 Energy to separate low and high energystates: 0.12876 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00704 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9551 0.2029 0.0247 1.6591 3.2960 0.0000 0.0385 0.0459 0.0252 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: 1.8528 -1.4513 4.7673 -0.3735 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1878 0.3105 0.1976 0.3790 0.0238 0.4499 :VZZ001: EFG INSIDE SPHERE 1 = -8.059901 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.039413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3939 6.4346 6.1771 0.0268 2.1254 4.3092 0.0000 1.2845 1.2615 1.1804 2.4508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0897 -0.2723 6.0639 -3.3424 0.0767 -0.2544 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3042 0.2809 0.3707 0.3150 6.1004 0.4380 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 0.768423 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802471 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589110.0169 0.0102 0.5296 1.0595 0.0000 2.0041 2.0046 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1049 -0.2326 0.0180 -0.3551 9.9596 -2.0025 0.0004 -1.5147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0792 0.3123 1.5711 0.3157 0.0573 0.4197 0.0098 0.4386 :VZZ003: EFG INSIDE SPHERE 3 = -0.221358 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454155948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2039055216 = 26.1888684235 sum_i Sigma_oo(i)*n(i)/2= 82.0128130351 *n/2= 81.8956019295 :EORB -0.689666711848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324210196 Ry :2S 001: 2S -431.306995140 Ry :2PP001: 2P* -406.199629721 Ry :2P 001: 2P -378.141708850 Ry :3S 001: 3S -90.231388099 Ry :3PP001: 3P* -79.698534171 Ry :3P 001: 3P -74.275106183 Ry :3DD001: 3D* -55.805709780 Ry :3D 001: 3D -54.649702652 Ry :4S 001: 4S -16.876669224 Ry :4PP001: 4P* -13.048577798 Ry :4P 001: 4P -11.918422524 Ry :4DD001: 4D* -5.668683918 Ry :4D 001: 4D -5.476617597 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281182757 Ry :2S 002: 2S -59.205876042 Ry :2PP002: 2P* -50.908018359 Ry :2P 002: 2P -49.990601985 Ry :3S 002: 3S -5.875590657 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 465.565 0.000 0.000 -465.565 :1S 003: 1S -860.106742393 Ry :2S 003: 2S -108.239475107 Ry :2PP003: 2P* -96.595996048 Ry :2P 003: 2P -93.908715580 Ry :3S 003: 3S -12.996690580 Ry :3PP003: 3P* -9.085664002 Ry :3P 003: 3P -8.716623669 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.871167 0.000000 485343.550731 485746.421899 :RTO002: 2 6.088721 0.000000 15302.928728 15309.017450 :RTO003: 3 40.991249 0.000000 36570.165120 36611.156370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2460346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0677522 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0385271 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8016629 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2578518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320916 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8038857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020104 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0056190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0020253 :DIS : CHARGE DISTANCE ( 0.0056190 for atom 2 spin 1) 0.0034598 :BIG check (qbig,qrms,qtot) 0.187D-02 0.275D-02 0.346D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66679 DISTAN 0.0008094 :CHARG: CLM CHARGE TOTAL 6.83081 DISTAN 0.0014939 :REDuction and DMIX in Broyd: 1.0931 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9298 Expected 0.0043 Next 0.0073 All 0.9292 :INFO : Bounds 0.723D-01 0.200D+00 0.137D+02 0.723D-01 :DIRM : MEMORY 8/8 RESCALE 3.629 RED 0.930 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.723D-01 0.730D-02 :DIRP : |BROYD|= 0.652D-03 |PRATT|= 0.112D-02 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.330D-02 |PRATT|= 0.506D-02 ANGLE= 29.0 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2578442 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701921 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0321542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8038276 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.969508 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 132.177 0.000 0.000 132.177 partial forces TOTAL FORCE 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 0.000 132.177 partial forces TOTAL FORCE WITH 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 132.177000000 partial forces ------- Ba122.scf0 -------- --------- :ITE577:577. 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 = 0.17972E+00 :EFG001: EFG = -7.88635 *10**21 V / m**2 V20 TOT/SRF= -6.82978 -0.03973 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.94318 0.00000 0.00000 3.94318 0.00000 0.00000 0.00000 3.94318 0.00000 0.00000 3.94318 0.00000 0.00000 0.00000 -7.88635 0.00000 0.00000 -7.88635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50837E+00 :EFG002: EFG = 1.06802 *10**21 V / m**2 V20 TOT/SRF= 0.92493 -0.03146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53401 0.00000 0.00000 -0.53401 0.00000 0.00000 0.00000 -0.53401 0.00000 0.00000 -0.53401 0.00000 0.00000 0.00000 1.06802 0.00000 0.00000 1.06802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29683E+00 :EFG003: EFG = -0.18974 *10**21 V / m**2 V20 TOT/SRF= -0.16432 -0.00641 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09487 0.00000 0.00000 0.09487 0.00000 0.00000 0.00000 0.09487 0.00000 0.00000 0.09487 0.00000 0.00000 0.00000 -0.18974 0.00000 0.00000 -0.18974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 596.601 0.000 0.000 596.601 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105622E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105622E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027419E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027419E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3840708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3840708E-03 :DEN : DENSITY INTEGRALS = -12241.344642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77752 -0.77752 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07991 -1.07991 :VZERO:v0,v0c,v0x -1.51796 -0.77752 -0.74044 v5,v5c,v5x -1.51796 -0.77752 -0.74044 :VZERY:v0,v0c,v0x -1.84228 -1.07991 -0.76237 v5,v5c,v5x -1.84228 -1.07991 -0.76237 :VZERX:v0,v0c,v0x -0.73113 0.00000 -0.73113 v5,v5c,v5x -0.73113 0.00000 -0.73113 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4810 E(BOTTOM)= -2.056 E(TOP)= -0.906 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3890 E(BOTTOM)= -3.425 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4175 E(BOTTOM)= 0.175 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3862042 -3.3862042 -3.3811981 -3.3811981 -3.3787440 :EIG00006: -3.3776624 -2.0030434 -2.0030434 -2.0030337 -2.0030337 :EIG00011: -2.0030038 -2.0029416 -2.0021201 -2.0021068 -2.0019797 :EIG00016: -2.0019728 -1.4591829 -0.4007060 -0.3560186 -0.3560186 :EIG00021: -0.3156520 -0.1768383 0.1962644 0.2971225 0.3102875 :EIG00026: 0.3102875 0.3503338 0.3771027 0.3771027 0.4530847 :EIG00031: 0.4564099 0.4955512 0.5161036 0.5161036 0.5396118 :EIG00036: 0.6212908 0.7189830 0.7254177 0.7254177 0.7896218 :EIG00041: 0.8528568 0.8790083 0.9012919 0.9601000 0.9601000 :EIG00046: 0.9800318 1.1285347 1.1347147 1.1347147 1.1692224 :EIG00051: 1.1904652 1.1966306 1.1971307 1.1971307 1.2328687 :EIG00056: 1.2328687 1.2876417 1.4080969 1.4080969 1.4768446 :EIG00061: 1.5352761 1.5642403 1.5779838 1.5910836 1.5910836 :EIG00066: 1.6499000 1.8965827 1.9002289 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302085 0.344511 2.00000000 :BAN00027: 27 0.317481 0.361039 2.00000000 :BAN00028: 28 0.333729 0.392613 2.00000000 :BAN00029: 29 0.366797 0.418564 2.00000000 :BAN00030: 30 0.401129 0.455740 2.00000000 :BAN00031: 31 0.410159 0.495642 2.00000000 :BAN00032: 32 0.424739 0.502811 2.00000000 :BAN00033: 33 0.448104 0.530062 1.94235579 :BAN00034: 34 0.460621 0.530809 1.86546840 :BAN00035: 35 0.477366 0.605934 0.12612092 :BAN00036: 36 0.484796 0.632940 0.06605488 :BAN00037: 37 0.559848 0.718983 0.00000000 :BAN00038: 38 0.567201 0.725418 0.00000000 :BAN00039: 39 0.689488 0.842885 0.00000000 :BAN00040: 40 0.755597 0.908367 0.00000000 :BAN00041: 41 0.840241 0.961414 0.00000000 Energy to separate low and high energystates: 0.12878 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00707 :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 = 0.60076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9551 0.2029 0.0247 1.6591 3.2960 0.0000 0.0385 0.0459 0.0252 0.0933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4513 4.7673 -0.3736 0.0052 -0.2484 0.0009 -0.2485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1878 0.3106 0.1977 0.3791 0.0238 0.4498 :VZZ001: EFG INSIDE SPHERE 1 = -8.062156 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.039092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3939 6.4346 6.1769 0.0268 2.1254 4.3092 0.0000 1.2843 1.2616 1.1805 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0896 -0.2723 6.0639 -3.3424 0.0767 -0.2544 0.0063 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3042 0.2809 0.3707 0.3150 6.1002 0.4380 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 0.785505 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802551 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589210.0169 0.0102 0.5296 1.0595 0.0000 2.0041 2.0046 2.0035 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1050 -0.2326 0.0180 -0.3552 9.9596 -2.0025 0.0004 -1.5148 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0791 0.3124 1.5712 0.3157 0.0573 0.4198 0.0098 0.4386 :VZZ003: EFG INSIDE SPHERE 3 = -0.220750 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454050082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2039055216 = 26.1888684235 sum_i Sigma_oo(i)*n(i)/2= 82.0128130351 *n/2= 81.8956019295 :EORB -0.689666711848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324273078 Ry :2S 001: 2S -431.307057180 Ry :2PP001: 2P* -406.199691971 Ry :2P 001: 2P -378.141771029 Ry :3S 001: 3S -90.231447797 Ry :3PP001: 3P* -79.698593980 Ry :3P 001: 3P -74.275165876 Ry :3DD001: 3D* -55.805769815 Ry :3D 001: 3D -54.649762646 Ry :4S 001: 4S -16.876726724 Ry :4PP001: 4P* -13.048635268 Ry :4P 001: 4P -11.918479933 Ry :4DD001: 4D* -5.668741309 Ry :4D 001: 4D -5.476674978 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281209745 Ry :2S 002: 2S -59.205908634 Ry :2PP002: 2P* -50.908051132 Ry :2P 002: 2P -49.990634724 Ry :3S 002: 3S -5.875573069 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 464.932 0.000 0.000 -464.932 :1S 003: 1S -860.106772353 Ry :2S 003: 2S -108.239499641 Ry :2PP003: 2P* -96.596021313 Ry :2P 003: 2P -93.908740747 Ry :3S 003: 3S -12.996710740 Ry :3PP003: 3P* -9.085684057 Ry :3P 003: 3P -8.716643632 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.873909 0.000000 485343.551208 485746.425117 :RTO002: 2 6.088148 0.000000 15302.929712 15309.017860 :RTO003: 3 40.991437 0.000000 36570.165296 36611.156732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2463847 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0678865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0382057 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8017421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2578442 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701921 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0321542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8038276 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018953 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0052836 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0019030 :DIS : CHARGE DISTANCE ( 0.0052836 for atom 2 spin 1) 0.0032537 :BIG check (qbig,qrms,qtot) 0.176D-02 0.258D-02 0.325D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66683 DISTAN 0.0007614 :CHARG: CLM CHARGE TOTAL 6.83081 DISTAN 0.0014039 :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9402 Expected 0.0073 Next 0.0580 All 0.9398 :INFO : Bounds 0.770D-01 0.200D+00 0.172D+01 0.770D-01 :DIRM : MEMORY 8/8 RESCALE 4.007 RED 0.940 PRED 0.007 NEXT 0.058 :INFO : DMIXM and Projections 0.770D-01 0.580D-01 :DIRP : |BROYD|= 0.112D-01 |PRATT|= 0.123D-02 ANGLE= 25.4 DEGREES :DIRB : |BROYD|= 0.516D-01 |PRATT|= 0.508D-02 ANGLE= 29.0 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2577052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331335 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029328 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.969424 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 131.669 0.000 0.000 131.669 partial forces TOTAL FORCE 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 0.000 131.669 partial forces TOTAL FORCE WITH 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 131.669000000 partial forces ------- Ba122.scf0 -------- --------- :ITE578:578. 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 = 0.17877E+00 :EFG001: EFG = -8.09473 *10**21 V / m**2 V20 TOT/SRF= -7.01024 -0.04117 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.04736 0.00000 0.00000 4.04736 0.00000 0.00000 0.00000 4.04736 0.00000 0.00000 4.04736 0.00000 0.00000 0.00000 -8.09473 0.00000 0.00000 -8.09473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50972E+00 :EFG002: EFG = 0.96844 *10**21 V / m**2 V20 TOT/SRF= 0.83869 -0.03050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48422 0.00000 0.00000 -0.48422 0.00000 0.00000 0.00000 -0.48422 0.00000 0.00000 -0.48422 0.00000 0.00000 0.00000 0.96844 0.00000 0.00000 0.96844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29689E+00 :EFG003: EFG = -0.22887 *10**21 V / m**2 V20 TOT/SRF= -0.19821 -0.00674 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11444 0.00000 0.00000 0.11444 0.00000 0.00000 0.00000 0.11444 0.00000 0.00000 0.11444 0.00000 0.00000 0.00000 -0.22887 0.00000 0.00000 -0.22887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.372 0.000 0.000 579.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107184E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107184E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4026962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4026962E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858415E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858415E-03 :DEN : DENSITY INTEGRALS = -12241.281769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77890 -0.77890 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51914 -0.77890 -0.74024 v5,v5c,v5x -1.51914 -0.77890 -0.74024 :VZERY:v0,v0c,v0x -1.84217 -1.07970 -0.76247 v5,v5c,v5x -1.84217 -1.07970 -0.76247 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3885 E(BOTTOM)= -3.424 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861417 -3.3861417 -3.3811406 -3.3811406 -3.3778638 :EIG00006: -3.3767825 -2.0033083 -2.0033083 -2.0032984 -2.0032984 :EIG00011: -2.0032953 -2.0032329 -2.0023999 -2.0023766 -2.0022729 :EIG00016: -2.0022293 -1.4600905 -0.4012714 -0.3570245 -0.3570245 :EIG00021: -0.3153136 -0.1767415 0.1963249 0.2974513 0.3108273 :EIG00026: 0.3108273 0.3506624 0.3775310 0.3775310 0.4534635 :EIG00031: 0.4571228 0.4957746 0.5166132 0.5166132 0.5396663 :EIG00036: 0.6204748 0.7189218 0.7253844 0.7253844 0.7897281 :EIG00041: 0.8524565 0.8792950 0.9016660 0.9598351 0.9598351 :EIG00046: 0.9790368 1.1287031 1.1338040 1.1338040 1.1683610 :EIG00051: 1.1899780 1.1958483 1.1965383 1.1965383 1.2328584 :EIG00056: 1.2328584 1.2872058 1.4079807 1.4079807 1.4770628 :EIG00061: 1.5351852 1.5642720 1.5780518 1.5906799 1.5906799 :EIG00066: 1.6495215 1.8968654 1.9005509 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302602 0.344707 2.00000000 :BAN00027: 27 0.317929 0.361263 2.00000000 :BAN00028: 28 0.334188 0.393320 2.00000000 :BAN00029: 29 0.367180 0.418972 2.00000000 :BAN00030: 30 0.401666 0.456445 2.00000000 :BAN00031: 31 0.410878 0.495867 2.00000000 :BAN00032: 32 0.425021 0.502669 2.00000000 :BAN00033: 33 0.448657 0.530597 1.94167730 :BAN00034: 34 0.461215 0.531345 1.86456826 :BAN00035: 35 0.477996 0.605765 0.12672362 :BAN00036: 36 0.485152 0.632718 0.06703081 :BAN00037: 37 0.560154 0.718922 0.00000000 :BAN00038: 38 0.567493 0.725384 0.00000000 :BAN00039: 39 0.688844 0.842890 0.00000000 :BAN00040: 40 0.755080 0.907691 0.00000000 :BAN00041: 41 0.839631 0.961024 0.00000000 Energy to separate low and high energystates: 0.12921 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00742 :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 = 0.60109 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9556 0.2044 0.0248 1.6593 3.2963 0.0000 0.0388 0.0462 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4522 4.7678 -0.3744 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3060 0.1878 0.3110 0.1991 0.3796 0.0239 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = -8.097385 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034156 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3934 6.4340 6.1730 0.0268 2.1253 4.3087 0.0000 1.2816 1.2627 1.1824 2.4463 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2720 6.0637 -3.3422 0.0765 -0.2544 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3040 0.2812 0.3703 0.3154 6.0965 0.4385 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.049549 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803743 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5300 1.0604 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2324 0.0178 -0.3567 9.9596 -2.0028 0.0004 -1.5152 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3130 1.5726 0.3160 0.0572 0.4205 0.0098 0.4391 :VZZ003: EFG INSIDE SPHERE 3 = -0.210437 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.452020274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2039055216 = 26.1888684235 sum_i Sigma_oo(i)*n(i)/2= 82.0128130351 *n/2= 81.8956019295 :EORB -0.689666711848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325258998 Ry :2S 001: 2S -431.308029357 Ry :2PP001: 2P* -406.200667546 Ry :2P 001: 2P -378.142745440 Ry :3S 001: 3S -90.232382496 Ry :3PP001: 3P* -79.699530452 Ry :3P 001: 3P -74.276100510 Ry :3DD001: 3D* -55.806709892 Ry :3D 001: 3D -54.650702066 Ry :4S 001: 4S -16.877626180 Ry :4PP001: 4P* -13.049534227 Ry :4P 001: 4P -11.919377903 Ry :4DD001: 4D* -5.669638878 Ry :4D 001: 4D -5.477572364 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281635383 Ry :2S 002: 2S -59.206419361 Ry :2PP002: 2P* -50.908564992 Ry :2P 002: 2P -49.991148025 Ry :3S 002: 3S -5.875300216 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.416 0.000 0.000 -455.416 :1S 003: 1S -860.107196337 Ry :2S 003: 2S -108.239844485 Ry :2PP003: 2P* -96.596376466 Ry :2P 003: 2P -93.909094508 Ry :3S 003: 3S -12.997003456 Ry :3PP003: 3P* -9.085975325 Ry :3P 003: 3P -8.716933787 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917364 0.000000 485343.558883 485746.476246 :RTO002: 2 6.079263 0.000000 15302.945073 15309.024336 :RTO003: 3 40.993874 0.000000 36570.167550 36611.161424 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2517946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699639 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0332705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2577052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331335 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029328 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000819 :DIS : CHARGE DISTANCE ( 0.0003544 for atom 2 spin 1) 0.0002223 :BIG check (qbig,qrms,qtot) 0.118D-03 0.179D-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 15.66747 DISTAN 0.0000955 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000801 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.0975 Expected 0.0580 Next 0.9929 All 0.0625 :INFO : Bounds 0.154D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 0.097 PRED 0.058 NEXT 0.993 :INFO : DMIXM and Projections 0.101D+00 0.993D+00 :DIRP : |BROYD|= 0.188D-03 |PRATT|= 0.190D-03 ANGLE= 4.6 DEGREES :DIRB : |BROYD|= 0.417D-03 |PRATT|= 0.414D-03 ANGLE= 7.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2576993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701427 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331453 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.968126 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.956 0.000 0.000 123.956 partial forces TOTAL FORCE 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 0.000 123.956 partial forces TOTAL FORCE WITH 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 123.956000000 partial forces ------- Ba122.scf0 -------- --------- :ITE579:579. 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 = 0.17877E+00 :EFG001: EFG = -8.09926 *10**21 V / m**2 V20 TOT/SRF= -7.01416 -0.04117 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.04963 0.00000 0.00000 4.04963 0.00000 0.00000 0.00000 4.04963 0.00000 0.00000 4.04963 0.00000 0.00000 0.00000 -8.09926 0.00000 0.00000 -8.09926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50972E+00 :EFG002: EFG = 0.97055 *10**21 V / m**2 V20 TOT/SRF= 0.84052 -0.03050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48528 0.00000 0.00000 -0.48528 0.00000 0.00000 0.00000 -0.48528 0.00000 0.00000 -0.48528 0.00000 0.00000 0.00000 0.97055 0.00000 0.00000 0.97055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.22819 *10**21 V / m**2 V20 TOT/SRF= -0.19762 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11410 0.00000 0.00000 0.11410 0.00000 0.00000 0.00000 0.11410 0.00000 0.00000 0.11410 0.00000 0.00000 0.00000 -0.22819 0.00000 0.00000 -0.22819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.563 0.000 0.000 579.563 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107072E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4026522E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4026522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858653E-03 :DEN : DENSITY INTEGRALS = -12241.282686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77890 -0.77890 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51914 -0.77890 -0.74024 v5,v5c,v5x -1.51914 -0.77890 -0.74024 :VZERY:v0,v0c,v0x -1.84217 -1.07970 -0.76247 v5,v5c,v5x -1.84217 -1.07970 -0.76247 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3885 E(BOTTOM)= -3.424 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861313 -3.3861313 -3.3811302 -3.3811302 -3.3778574 :EIG00006: -3.3767761 -2.0032979 -2.0032979 -2.0032880 -2.0032880 :EIG00011: -2.0032844 -2.0032220 -2.0023890 -2.0023665 -2.0022620 :EIG00016: -2.0022191 -1.4601001 -0.4012786 -0.3570320 -0.3570320 :EIG00021: -0.3153127 -0.1767413 0.1963266 0.2974548 0.3108311 :EIG00026: 0.3108311 0.3506694 0.3775336 0.3775336 0.4534677 :EIG00031: 0.4571277 0.4957834 0.5166175 0.5166175 0.5396761 :EIG00036: 0.6204738 0.7189245 0.7253887 0.7253887 0.7897267 :EIG00041: 0.8524548 0.8792956 0.9016672 0.9598315 0.9598315 :EIG00046: 0.9790333 1.1287027 1.1337972 1.1337972 1.1683517 :EIG00051: 1.1899699 1.1958388 1.1965290 1.1965290 1.2328586 :EIG00056: 1.2328586 1.2872076 1.4079757 1.4079757 1.4770608 :EIG00061: 1.5351826 1.5642698 1.5780542 1.5906764 1.5906764 :EIG00066: 1.6495174 1.8968605 1.9005486 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302605 0.344708 2.00000000 :BAN00027: 27 0.317933 0.361267 2.00000000 :BAN00028: 28 0.334192 0.393323 2.00000000 :BAN00029: 29 0.367184 0.418978 2.00000000 :BAN00030: 30 0.401669 0.456451 2.00000000 :BAN00031: 31 0.410882 0.495876 2.00000000 :BAN00032: 32 0.425026 0.502670 2.00000000 :BAN00033: 33 0.448662 0.530601 1.94167337 :BAN00034: 34 0.461221 0.531349 1.86457091 :BAN00035: 35 0.478002 0.605768 0.12672386 :BAN00036: 36 0.485158 0.632721 0.06703186 :BAN00037: 37 0.560161 0.718924 0.00000000 :BAN00038: 38 0.567501 0.725389 0.00000000 :BAN00039: 39 0.688844 0.842888 0.00000000 :BAN00040: 40 0.755080 0.907690 0.00000000 :BAN00041: 41 0.839630 0.961022 0.00000000 Energy to separate low and high energystates: 0.12922 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00743 :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 = 0.60096 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071634 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2038 0.0248 1.6593 3.2962 0.0000 0.0387 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4522 4.7678 -0.3744 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1877 0.3108 0.1986 0.3786 0.0239 0.4484 :VZZ001: EFG INSIDE SPHERE 1 = -8.150573 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3933 6.4337 6.1760 0.0268 2.1250 4.3086 0.0000 1.2759 1.2648 1.1810 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: 0.0894 -0.2720 6.0637 -3.3422 0.0765 -0.2544 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3039 0.2811 0.3700 0.3151 6.0995 0.4384 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.159064 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803221 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2324 0.0178 -0.3567 9.9596 -2.0028 0.0004 -1.5153 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3127 1.5721 0.3157 0.0572 0.4203 0.0098 0.4391 :VZZ003: EFG INSIDE SPHERE 3 = -0.306137 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.455043234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2473764306 = 26.1923740565 sum_i Sigma_oo(i)*n(i)/2= 82.035074095 *n/2= 81.906938278 :EORB -0.684943018166 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325261407 Ry :2S 001: 2S -431.308033460 Ry :2PP001: 2P* -406.200671202 Ry :2P 001: 2P -378.142749245 Ry :3S 001: 3S -90.232391200 Ry :3PP001: 3P* -79.699538939 Ry :3P 001: 3P -74.276109218 Ry :3DD001: 3D* -55.806717945 Ry :3D 001: 3D -54.650710199 Ry :4S 001: 4S -16.877639159 Ry :4PP001: 4P* -13.049547264 Ry :4P 001: 4P -11.919391061 Ry :4DD001: 4D* -5.669652046 Ry :4D 001: 4D -5.477585550 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281620959 Ry :2S 002: 2S -59.206402998 Ry :2PP002: 2P* -50.908548822 Ry :2P 002: 2P -49.991131839 Ry :3S 002: 3S -5.875290641 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.536 0.000 0.000 -455.536 :1S 003: 1S -860.107170380 Ry :2S 003: 2S -108.239822979 Ry :2PP003: 2P* -96.596354134 Ry :2P 003: 2P -93.909072285 Ry :3S 003: 3S -12.996992215 Ry :3PP003: 3P* -9.085964174 Ry :3P 003: 3P -8.716922822 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894005 0.000000 485343.557961 485746.451966 :RTO002: 2 6.077040 0.000000 15302.944977 15309.022017 :RTO003: 3 40.990916 0.000000 36570.167287 36611.158203 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0692395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0357942 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024131 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2576993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701427 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331453 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018791 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004985 :DIS : CHARGE DISTANCE ( 0.0018791 for atom 2 spin 1) 0.0010952 :BIG check (qbig,qrms,qtot) 0.626D-03 0.899D-03 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66730 DISTAN 0.0002739 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005894 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 5.5841 Expected 0.9929 Next 0.1488 All 6.6605 :INFO : Bounds 0.504D-01 0.200D+00 0.672D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.791 RED 5.584 PRED 0.993 NEXT 0.149 :INFO : DMIXM and Projections 0.504D-01 0.149D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.275D-03 ANGLE= 112.1 DEGREES :DIRB : |BROYD|= 0.217D-03 |PRATT|= 0.138D-02 ANGLE= 106.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2577058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.966775 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.027 0.000 0.000 124.027 partial forces TOTAL FORCE 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 0.000 124.027 partial forces TOTAL FORCE WITH 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 124.027000000 partial forces ------- Ba122.scf0 -------- --------- :ITE580:580. 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 = 0.17877E+00 :EFG001: EFG = -8.09635 *10**21 V / m**2 V20 TOT/SRF= -7.01165 -0.04117 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.04818 0.00000 0.00000 4.04818 0.00000 0.00000 0.00000 4.04818 0.00000 0.00000 4.04818 0.00000 0.00000 0.00000 -8.09635 0.00000 0.00000 -8.09635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50972E+00 :EFG002: EFG = 0.96935 *10**21 V / m**2 V20 TOT/SRF= 0.83948 -0.03050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48468 0.00000 0.00000 -0.48468 0.00000 0.00000 0.00000 -0.48468 0.00000 0.00000 -0.48468 0.00000 0.00000 0.00000 0.96935 0.00000 0.00000 0.96935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29689E+00 :EFG003: EFG = -0.22832 *10**21 V / m**2 V20 TOT/SRF= -0.19773 -0.00674 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11416 0.00000 0.00000 0.11416 0.00000 0.00000 0.00000 0.11416 0.00000 0.00000 0.11416 0.00000 0.00000 0.00000 -0.22832 0.00000 0.00000 -0.22832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.465 0.000 0.000 579.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107119E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4026702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4026702E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858496E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858496E-03 :DEN : DENSITY INTEGRALS = -12241.282267 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77890 -0.77890 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51914 -0.77890 -0.74024 v5,v5c,v5x -1.51914 -0.77890 -0.74024 :VZERY:v0,v0c,v0x -1.84217 -1.07970 -0.76247 v5,v5c,v5x -1.84217 -1.07970 -0.76247 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3885 E(BOTTOM)= -3.424 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861379 -3.3861379 -3.3811368 -3.3811368 -3.3778625 :EIG00006: -3.3767812 -2.0033031 -2.0033031 -2.0032932 -2.0032932 :EIG00011: -2.0032898 -2.0032273 -2.0023943 -2.0023716 -2.0022673 :EIG00016: -2.0022242 -1.4600934 -0.4012737 -0.3570262 -0.3570262 :EIG00021: -0.3153137 -0.1767416 0.1963254 0.2974519 0.3108279 :EIG00026: 0.3108279 0.3506643 0.3775314 0.3775314 0.4534645 :EIG00031: 0.4571236 0.4957774 0.5166141 0.5166141 0.5396698 :EIG00036: 0.6204757 0.7189229 0.7253862 0.7253862 0.7897273 :EIG00041: 0.8524563 0.8792948 0.9016657 0.9598339 0.9598339 :EIG00046: 0.9790368 1.1287027 1.1338023 1.1338023 1.1683581 :EIG00051: 1.1899751 1.1958452 1.1965351 1.1965351 1.2328584 :EIG00056: 1.2328584 1.2872071 1.4079785 1.4079785 1.4770616 :EIG00061: 1.5351841 1.5642710 1.5780524 1.5906787 1.5906787 :EIG00066: 1.6495201 1.8968628 1.9005493 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302602 0.344707 2.00000000 :BAN00027: 27 0.317930 0.361264 2.00000000 :BAN00028: 28 0.334189 0.393320 2.00000000 :BAN00029: 29 0.367181 0.418973 2.00000000 :BAN00030: 30 0.401666 0.456446 2.00000000 :BAN00031: 31 0.410878 0.495870 2.00000000 :BAN00032: 32 0.425022 0.502670 2.00000000 :BAN00033: 33 0.448658 0.530598 1.94167701 :BAN00034: 34 0.461216 0.531346 1.86457028 :BAN00035: 35 0.477997 0.605767 0.12672283 :BAN00036: 36 0.485153 0.632720 0.06702989 :BAN00037: 37 0.560156 0.718923 0.00000000 :BAN00038: 38 0.567495 0.725386 0.00000000 :BAN00039: 39 0.688845 0.842889 0.00000000 :BAN00040: 40 0.755081 0.907692 0.00000000 :BAN00041: 41 0.839632 0.961024 0.00000000 Energy to separate low and high energystates: 0.12921 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00742 :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 = 0.60096 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071618 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2038 0.0248 1.6593 3.2962 0.0000 0.0387 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4522 4.7678 -0.3744 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1877 0.3108 0.1986 0.3786 0.0239 0.4484 :VZZ001: EFG INSIDE SPHERE 1 = -8.150437 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3933 6.4337 6.1761 0.0268 2.1250 4.3086 0.0000 1.2759 1.2649 1.1810 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2720 6.0637 -3.3422 0.0765 -0.2544 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3039 0.2811 0.3700 0.3151 6.0996 0.4384 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.159397 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2324 0.0178 -0.3567 9.9596 -2.0028 0.0004 -1.5153 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3127 1.5721 0.3157 0.0572 0.4203 0.0098 0.4391 :VZZ003: EFG INSIDE SPHERE 3 = -0.306053 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.455257223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2473764306 = 26.1923740565 sum_i Sigma_oo(i)*n(i)/2= 82.035074095 *n/2= 81.906938278 :EORB -0.684943018166 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325258666 Ry :2S 001: 2S -431.308029804 Ry :2PP001: 2P* -406.200667786 Ry :2P 001: 2P -378.142745749 Ry :3S 001: 3S -90.232385089 Ry :3PP001: 3P* -79.699532943 Ry :3P 001: 3P -74.276103105 Ry :3DD001: 3D* -55.806712180 Ry :3D 001: 3D -54.650704391 Ry :4S 001: 4S -16.877630740 Ry :4PP001: 4P* -13.049538812 Ry :4P 001: 4P -11.919382541 Ry :4DD001: 4D* -5.669643510 Ry :4D 001: 4D -5.477577004 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281628063 Ry :2S 002: 2S -59.206411440 Ry :2PP002: 2P* -50.908557098 Ry :2P 002: 2P -49.991140130 Ry :3S 002: 3S -5.875297005 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.473 0.000 0.000 -455.473 :1S 003: 1S -860.107183544 Ry :2S 003: 2S -108.239833897 Ry :2PP003: 2P* -96.596365475 Ry :2P 003: 2P -93.909083570 Ry :3S 003: 3S -12.996997795 Ry :3PP003: 3P* -9.085969708 Ry :3P 003: 3P -8.716928260 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893439 0.000000 485343.558458 485746.451897 :RTO002: 2 6.077043 0.000000 15302.944998 15309.022041 :RTO003: 3 40.990959 0.000000 36570.167422 36611.158381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2484628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0692236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0358318 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024091 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2577058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019157 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005070 :DIS : CHARGE DISTANCE ( 0.0019157 for atom 2 spin 1) 0.0011173 :BIG check (qbig,qrms,qtot) 0.639D-03 0.917D-03 0.112D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66739 DISTAN 0.0002764 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0099 Expected 0.1488 Next 0.0917 All 1.0105 :INFO : Bounds 0.498D-01 0.200D+00 0.109D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 3.818 RED 1.010 PRED 0.149 NEXT 0.092 :INFO : DMIXM and Projections 0.498D-01 0.917D-01 :DIRP : |BROYD|= 0.714D-03 |PRATT|= 0.276D-03 ANGLE= 65.2 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.138D-02 ANGLE= 71.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2576643 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331954 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029305 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.966783 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.992 0.000 0.000 123.992 partial forces TOTAL FORCE 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 0.000 123.992 partial forces TOTAL FORCE WITH 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 123.992000000 partial forces ------- Ba122.scf0 -------- --------- :ITE581:581. 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 = 0.17875E+00 :EFG001: EFG = -8.11643 *10**21 V / m**2 V20 TOT/SRF= -7.02904 -0.04116 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.05822 0.00000 0.00000 4.05822 0.00000 0.00000 0.00000 4.05822 0.00000 0.00000 4.05822 0.00000 0.00000 0.00000 -8.11643 0.00000 0.00000 -8.11643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50973E+00 :EFG002: EFG = 0.97811 *10**21 V / m**2 V20 TOT/SRF= 0.84706 -0.03049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48905 0.00000 0.00000 -0.48905 0.00000 0.00000 0.00000 -0.48905 0.00000 0.00000 -0.48905 0.00000 0.00000 0.00000 0.97811 0.00000 0.00000 0.97811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.22809 *10**21 V / m**2 V20 TOT/SRF= -0.19753 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11404 0.00000 0.00000 0.11404 0.00000 0.00000 0.00000 0.11404 0.00000 0.00000 0.11404 0.00000 0.00000 0.00000 -0.22809 0.00000 0.00000 -0.22809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 580.223 0.000 0.000 580.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106795E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106795E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4025618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4025618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859530E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859530E-03 :DEN : DENSITY INTEGRALS = -12241.284522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77891 -0.77891 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51914 -0.77891 -0.74023 v5,v5c,v5x -1.51914 -0.77891 -0.74023 :VZERY:v0,v0c,v0x -1.84217 -1.07970 -0.76247 v5,v5c,v5x -1.84217 -1.07970 -0.76247 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861045 -3.3861045 -3.3811038 -3.3811038 -3.3778414 :EIG00006: -3.3767602 -2.0032693 -2.0032693 -2.0032593 -2.0032593 :EIG00011: -2.0032550 -2.0031925 -2.0023597 -2.0023384 -2.0022326 :EIG00016: -2.0021910 -1.4601351 -0.4013043 -0.3570616 -0.3570616 :EIG00021: -0.3153082 -0.1767408 0.1963319 0.2974666 0.3108429 :EIG00026: 0.3108429 0.3506902 0.3775421 0.3775421 0.4534789 :EIG00031: 0.4571415 0.4958085 0.5166302 0.5166302 0.5397028 :EIG00036: 0.6204653 0.7189322 0.7253992 0.7253992 0.7897224 :EIG00041: 0.8524465 0.8792971 0.9016716 0.9598185 0.9598185 :EIG00046: 0.9790162 1.1287014 1.1337711 1.1337711 1.1683183 :EIG00051: 1.1899419 1.1958053 1.1964970 1.1964970 1.2328587 :EIG00056: 1.2328587 1.2872113 1.4079598 1.4079598 1.4770555 :EIG00061: 1.5351738 1.5642629 1.5780615 1.5906634 1.5906634 :EIG00066: 1.6495024 1.8968462 1.9005437 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302617 0.344711 2.00000000 :BAN00027: 27 0.317945 0.361277 2.00000000 :BAN00028: 28 0.334205 0.393333 2.00000000 :BAN00029: 29 0.367194 0.418998 2.00000000 :BAN00030: 30 0.401681 0.456465 2.00000000 :BAN00031: 31 0.410893 0.495901 2.00000000 :BAN00032: 32 0.425042 0.502673 2.00000000 :BAN00033: 33 0.448679 0.530614 1.94166045 :BAN00034: 34 0.461237 0.531362 1.86457773 :BAN00035: 35 0.478021 0.605774 0.12672699 :BAN00036: 36 0.485174 0.632729 0.06703483 :BAN00037: 37 0.560181 0.718932 0.00000000 :BAN00038: 38 0.567521 0.725399 0.00000000 :BAN00039: 39 0.688837 0.842881 0.00000000 :BAN00040: 40 0.755074 0.907683 0.00000000 :BAN00041: 41 0.839623 0.961014 0.00000000 Energy to separate low and high energystates: 0.12922 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00744 :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 = 0.60098 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071708 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2039 0.0248 1.6593 3.2962 0.0000 0.0387 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4523 4.7679 -0.3745 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1877 0.3108 0.1986 0.3786 0.0239 0.4484 :VZZ001: EFG INSIDE SPHERE 1 = -8.151383 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3933 6.4337 6.1759 0.0268 2.1250 4.3086 0.0000 1.2759 1.2648 1.1809 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: 0.0894 -0.2720 6.0637 -3.3422 0.0765 -0.2543 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3039 0.2811 0.3700 0.3151 6.0994 0.4384 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.156244 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803226 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2324 0.0178 -0.3567 9.9596 -2.0028 0.0004 -1.5153 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3127 1.5722 0.3157 0.0572 0.4203 0.0098 0.4391 :VZZ003: EFG INSIDE SPHERE 3 = -0.306455 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454113432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2473764306 = 26.1923740565 sum_i Sigma_oo(i)*n(i)/2= 82.035074095 *n/2= 81.906938278 :EORB -0.684943018166 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325271378 Ry :2S 001: 2S -431.308048802 Ry :2PP001: 2P* -406.200685141 Ry :2P 001: 2P -378.142763650 Ry :3S 001: 3S -90.232420887 Ry :3PP001: 3P* -79.699567945 Ry :3P 001: 3P -74.276138922 Ry :3DD001: 3D* -55.806745606 Ry :3D 001: 3D -54.650738111 Ry :4S 001: 4S -16.877682707 Ry :4PP001: 4P* -13.049591045 Ry :4P 001: 4P -11.919435274 Ry :4DD001: 4D* -5.669696453 Ry :4D 001: 4D -5.477630034 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281602198 Ry :2S 002: 2S -59.206374154 Ry :2PP002: 2P* -50.908521352 Ry :2P 002: 2P -49.991104245 Ry :3S 002: 3S -5.875266119 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.951 0.000 0.000 -455.951 :1S 003: 1S -860.107098049 Ry :2S 003: 2S -108.239763109 Ry :2PP003: 2P* -96.596291931 Ry :2P 003: 2P -93.909010391 Ry :3S 003: 3S -12.996961523 Ry :3PP003: 3P* -9.085933727 Ry :3P 003: 3P -8.716892903 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896855 0.000000 485343.554994 485746.451849 :RTO002: 2 6.077043 0.000000 15302.945027 15309.022070 :RTO003: 3 40.990662 0.000000 36570.166564 36611.157226 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2487129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693131 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356535 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024177 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2576643 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331954 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029305 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004709 :DIS : CHARGE DISTANCE ( 0.0017423 for atom 2 spin 1) 0.0010100 :BIG check (qbig,qrms,qtot) 0.581D-03 0.831D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66681 DISTAN 0.0002608 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005729 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9526 Expected 0.0917 Next 0.0955 All 0.9611 :INFO : Bounds 0.519D-01 0.200D+00 0.105D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.849 RED 0.953 PRED 0.092 NEXT 0.096 :INFO : DMIXM and Projections 0.519D-01 0.955D-01 :DIRP : |BROYD|= 0.242D-04 |PRATT|= 0.273D-03 ANGLE= 87.0 DEGREES :DIRB : |BROYD|= 0.602D-04 |PRATT|= 0.138D-02 ANGLE= 88.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2576657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700821 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.966752 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.272 0.000 0.000 124.272 partial forces TOTAL FORCE 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 0.000 124.272 partial forces TOTAL FORCE WITH 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 124.272000000 partial forces ------- Ba122.scf0 -------- --------- :ITE582:582. 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 = 0.17875E+00 :EFG001: EFG = -8.11685 *10**21 V / m**2 V20 TOT/SRF= -7.02940 -0.04116 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.05843 0.00000 0.00000 4.05843 0.00000 0.00000 0.00000 4.05843 0.00000 0.00000 4.05843 0.00000 0.00000 0.00000 -8.11685 0.00000 0.00000 -8.11685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50973E+00 :EFG002: EFG = 0.97838 *10**21 V / m**2 V20 TOT/SRF= 0.84730 -0.03049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48919 0.00000 0.00000 -0.48919 0.00000 0.00000 0.00000 -0.48919 0.00000 0.00000 -0.48919 0.00000 0.00000 0.00000 0.97838 0.00000 0.00000 0.97838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.22794 *10**21 V / m**2 V20 TOT/SRF= -0.19740 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11397 0.00000 0.00000 0.11397 0.00000 0.00000 0.00000 0.11397 0.00000 0.00000 0.11397 0.00000 0.00000 0.00000 -0.22794 0.00000 0.00000 -0.22794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 580.229 0.000 0.000 580.229 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106775E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106775E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4025553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4025553E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859549E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859549E-03 :DEN : DENSITY INTEGRALS = -12241.284594 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77891 -0.77891 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51914 -0.77891 -0.74023 v5,v5c,v5x -1.51914 -0.77891 -0.74023 :VZERY:v0,v0c,v0x -1.84217 -1.07970 -0.76247 v5,v5c,v5x -1.84217 -1.07970 -0.76247 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861043 -3.3861043 -3.3811036 -3.3811036 -3.3778420 :EIG00006: -3.3767608 -2.0032683 -2.0032683 -2.0032584 -2.0032584 :EIG00011: -2.0032539 -2.0031915 -2.0023586 -2.0023375 -2.0022316 :EIG00016: -2.0021901 -1.4601356 -0.4013046 -0.3570619 -0.3570619 :EIG00021: -0.3153083 -0.1767408 0.1963318 0.2974665 0.3108426 :EIG00026: 0.3108426 0.3506901 0.3775419 0.3775419 0.4534787 :EIG00031: 0.4571410 0.4958086 0.5166299 0.5166299 0.5397030 :EIG00036: 0.6204656 0.7189322 0.7253994 0.7253994 0.7897222 :EIG00041: 0.8524465 0.8792968 0.9016713 0.9598183 0.9598183 :EIG00046: 0.9790163 1.1287013 1.1337708 1.1337708 1.1683178 :EIG00051: 1.1899413 1.1958048 1.1964964 1.1964964 1.2328586 :EIG00056: 1.2328586 1.2872115 1.4079593 1.4079593 1.4770552 :EIG00061: 1.5351736 1.5642627 1.5780615 1.5906631 1.5906631 :EIG00066: 1.6495021 1.8968455 1.9005433 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302616 0.344711 2.00000000 :BAN00027: 27 0.317944 0.361277 2.00000000 :BAN00028: 28 0.334205 0.393333 2.00000000 :BAN00029: 29 0.367194 0.418998 2.00000000 :BAN00030: 30 0.401681 0.456465 2.00000000 :BAN00031: 31 0.410893 0.495901 2.00000000 :BAN00032: 32 0.425042 0.502673 2.00000000 :BAN00033: 33 0.448679 0.530613 1.94165802 :BAN00034: 34 0.461237 0.531362 1.86457264 :BAN00035: 35 0.478020 0.605774 0.12672323 :BAN00036: 36 0.485174 0.632729 0.06703146 :BAN00037: 37 0.560181 0.718932 0.00000000 :BAN00038: 38 0.567521 0.725399 0.00000000 :BAN00039: 39 0.688837 0.842881 0.00000000 :BAN00040: 40 0.755074 0.907683 0.00000000 :BAN00041: 41 0.839623 0.961014 0.00000000 Energy to separate low and high energystates: 0.12922 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00744 :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 = 0.60098 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071708 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2039 0.0248 1.6593 3.2962 0.0000 0.0387 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4523 4.7679 -0.3745 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1877 0.3108 0.1986 0.3786 0.0239 0.4484 :VZZ001: EFG INSIDE SPHERE 1 = -8.151414 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036542 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3933 6.4337 6.1759 0.0268 2.1250 4.3086 0.0000 1.2759 1.2648 1.1809 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: 0.0894 -0.2720 6.0637 -3.3422 0.0765 -0.2543 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3039 0.2811 0.3700 0.3151 6.0994 0.4384 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.155989 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803224 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2324 0.0178 -0.3567 9.9596 -2.0028 0.0004 -1.5153 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3127 1.5722 0.3157 0.0572 0.4203 0.0098 0.4391 :VZZ003: EFG INSIDE SPHERE 3 = -0.306490 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454101119 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2473764306 = 26.1923740565 sum_i Sigma_oo(i)*n(i)/2= 82.035074095 *n/2= 81.906938278 :EORB -0.684943018166 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325270982 Ry :2S 001: 2S -431.308048592 Ry :2PP001: 2P* -406.200684881 Ry :2P 001: 2P -378.142763407 Ry :3S 001: 3S -90.232421208 Ry :3PP001: 3P* -79.699568241 Ry :3P 001: 3P -74.276139244 Ry :3DD001: 3D* -55.806745852 Ry :3D 001: 3D -54.650738366 Ry :4S 001: 4S -16.877683532 Ry :4PP001: 4P* -13.049591878 Ry :4P 001: 4P -11.919436121 Ry :4DD001: 4D* -5.669697302 Ry :4D 001: 4D -5.477630886 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281601153 Ry :2S 002: 2S -59.206373099 Ry :2PP002: 2P* -50.908520289 Ry :2P 002: 2P -49.991103184 Ry :3S 002: 3S -5.875266134 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.956 0.000 0.000 -455.956 :1S 003: 1S -860.107095815 Ry :2S 003: 2S -108.239761275 Ry :2PP003: 2P* -96.596290026 Ry :2P 003: 2P -93.909008495 Ry :3S 003: 3S -12.996960476 Ry :3PP003: 3P* -9.085932687 Ry :3P 003: 3P -8.716891876 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896914 0.000000 485343.554886 485746.451800 :RTO002: 2 6.077050 0.000000 15302.945011 15309.022061 :RTO003: 3 40.990650 0.000000 36570.166546 36611.157197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2487110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693133 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356560 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024160 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2576657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700821 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017432 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004724 :DIS : CHARGE DISTANCE ( 0.0017432 for atom 2 spin 1) 0.0010107 :BIG check (qbig,qrms,qtot) 0.581D-03 0.831D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66679 DISTAN 0.0002608 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005729 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0001 Expected 0.0955 Next 0.0384 All 1.0001 :INFO : Bounds 0.518D-01 0.200D+00 0.261D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.881 RED 1.000 PRED 0.096 NEXT 0.038 :INFO : DMIXM and Projections 0.518D-01 0.384D-01 :DIRP : |BROYD|= 0.886D-03 |PRATT|= 0.276D-03 ANGLE= 88.5 DEGREES :DIRB : |BROYD|= 0.214D-02 |PRATT|= 0.138D-02 ANGLE= 95.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2577811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331689 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029270 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.966752 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.273 0.000 0.000 124.273 partial forces TOTAL FORCE 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 0.000 124.273 partial forces TOTAL FORCE WITH 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 124.273000000 partial forces ------- Ba122.scf0 -------- --------- :ITE583:583. 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 = 0.17875E+00 :EFG001: EFG = -8.13376 *10**21 V / m**2 V20 TOT/SRF= -7.04405 -0.04115 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.06688 0.00000 0.00000 4.06688 0.00000 0.00000 0.00000 4.06688 0.00000 0.00000 4.06688 0.00000 0.00000 0.00000 -8.13376 0.00000 0.00000 -8.13376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50973E+00 :EFG002: EFG = 0.98392 *10**21 V / m**2 V20 TOT/SRF= 0.85210 -0.03049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49196 0.00000 0.00000 -0.49196 0.00000 0.00000 0.00000 -0.49196 0.00000 0.00000 -0.49196 0.00000 0.00000 0.00000 0.98392 0.00000 0.00000 0.98392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.22111 *10**21 V / m**2 V20 TOT/SRF= -0.19149 -0.00665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11056 0.00000 0.00000 0.11056 0.00000 0.00000 0.00000 0.11056 0.00000 0.00000 0.11056 0.00000 0.00000 0.00000 -0.22111 0.00000 0.00000 -0.22111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.429 0.000 0.000 579.429 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105896E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105896E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4022552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4022552E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860480E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860480E-03 :DEN : DENSITY INTEGRALS = -12241.284219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77892 -0.77892 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07972 -1.07972 :VZERO:v0,v0c,v0x -1.51913 -0.77892 -0.74021 v5,v5c,v5x -1.51913 -0.77892 -0.74021 :VZERY:v0,v0c,v0x -1.84218 -1.07972 -0.76246 v5,v5c,v5x -1.84218 -1.07972 -0.76246 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3885 E(BOTTOM)= -3.424 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861246 -3.3861246 -3.3811234 -3.3811234 -3.3778695 :EIG00006: -3.3767882 -2.0032547 -2.0032547 -2.0032448 -2.0032448 :EIG00011: -2.0032355 -2.0031731 -2.0023404 -2.0023258 -2.0022134 :EIG00016: -2.0021784 -1.4601583 -0.4013196 -0.3570799 -0.3570799 :EIG00021: -0.3153058 -0.1767401 0.1963231 0.2974547 0.3108316 :EIG00026: 0.3108316 0.3506736 0.3775372 0.3775372 0.4534602 :EIG00031: 0.4571206 0.4957901 0.5166151 0.5166151 0.5396850 :EIG00036: 0.6204648 0.7189255 0.7253944 0.7253944 0.7897200 :EIG00041: 0.8524388 0.8792895 0.9016625 0.9598092 0.9598092 :EIG00046: 0.9790062 1.1286981 1.1337511 1.1337511 1.1682952 :EIG00051: 1.1899181 1.1957796 1.1964736 1.1964736 1.2328541 :EIG00056: 1.2328541 1.2872044 1.4079438 1.4079438 1.4770505 :EIG00061: 1.5351669 1.5642604 1.5780611 1.5906479 1.5906479 :EIG00066: 1.6494880 1.8968316 1.9005326 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302606 0.344710 2.00000000 :BAN00027: 27 0.317935 0.361273 2.00000000 :BAN00028: 28 0.334195 0.393317 2.00000000 :BAN00029: 29 0.367188 0.418980 2.00000000 :BAN00030: 30 0.401666 0.456444 2.00000000 :BAN00031: 31 0.410876 0.495882 2.00000000 :BAN00032: 32 0.425026 0.502666 2.00000000 :BAN00033: 33 0.448658 0.530600 1.94167574 :BAN00034: 34 0.461216 0.531348 1.86460084 :BAN00035: 35 0.477998 0.605766 0.12672071 :BAN00036: 36 0.485158 0.632722 0.06701589 :BAN00037: 37 0.560163 0.718925 0.00000000 :BAN00038: 38 0.567504 0.725394 0.00000000 :BAN00039: 39 0.688832 0.842871 0.00000000 :BAN00040: 40 0.755067 0.907677 0.00000000 :BAN00041: 41 0.839618 0.961007 0.00000000 Energy to separate low and high energystates: 0.12922 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00743 :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 = 0.60096 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071712 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2039 0.0248 1.6593 3.2962 0.0000 0.0387 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4523 4.7679 -0.3745 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1876 0.3108 0.1986 0.3786 0.0239 0.4484 :VZZ001: EFG INSIDE SPHERE 1 = -8.153819 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036696 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3933 6.4337 6.1760 0.0268 2.1250 4.3086 0.0000 1.2759 1.2648 1.1809 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2720 6.0637 -3.3422 0.0765 -0.2543 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3039 0.2811 0.3700 0.3151 6.0995 0.4384 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.153602 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803156 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2324 0.0178 -0.3567 9.9596 -2.0027 0.0004 -1.5154 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3127 1.5721 0.3157 0.0572 0.4203 0.0098 0.4391 :VZZ003: EFG INSIDE SPHERE 3 = -0.307816 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454507808 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2473764306 = 26.1923740565 sum_i Sigma_oo(i)*n(i)/2= 82.035074095 *n/2= 81.906938278 :EORB -0.684943018166 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325266488 Ry :2S 001: 2S -431.308049542 Ry :2PP001: 2P* -406.200684315 Ry :2P 001: 2P -378.142763341 Ry :3S 001: 3S -90.232438458 Ry :3PP001: 3P* -79.699584720 Ry :3P 001: 3P -74.276156518 Ry :3DD001: 3D* -55.806760762 Ry :3D 001: 3D -54.650753562 Ry :4S 001: 4S -16.877716695 Ry :4PP001: 4P* -13.049625293 Ry :4P 001: 4P -11.919470020 Ry :4DD001: 4D* -5.669731327 Ry :4D 001: 4D -5.477664990 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281586821 Ry :2S 002: 2S -59.206370801 Ry :2PP002: 2P* -50.908516473 Ry :2P 002: 2P -49.991099502 Ry :3S 002: 3S -5.875289735 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.497 0.000 0.000 -455.497 :1S 003: 1S -860.107059317 Ry :2S 003: 2S -108.239732296 Ry :2PP003: 2P* -96.596259722 Ry :2P 003: 2P -93.908978365 Ry :3S 003: 3S -12.996944617 Ry :3PP003: 3P* -9.085916912 Ry :3P 003: 3P -8.716876313 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898760 0.000000 485343.551568 485746.450327 :RTO002: 2 6.077177 0.000000 15302.944689 15309.021866 :RTO003: 3 40.990364 0.000000 36570.166416 36611.156779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693173 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0358106 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2577811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331689 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029270 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018888 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005237 :DIS : CHARGE DISTANCE ( 0.0018888 for atom 2 spin 1) 0.0010860 :BIG check (qbig,qrms,qtot) 0.630D-03 0.897D-03 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66607 DISTAN 0.0002678 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005895 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.0278 Expected 0.0384 Next 0.0336 All 1.0288 :INFO : Bounds 0.504D-01 0.200D+00 0.297D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.913 RED 1.028 PRED 0.038 NEXT 0.034 :INFO : DMIXM and Projections 0.504D-01 0.336D-01 :DIRP : |BROYD|= 0.625D-04 |PRATT|= 0.277D-03 ANGLE= 54.7 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.138D-02 ANGLE= 47.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2577684 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700267 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331785 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029240 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.966780 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.932 0.000 0.000 123.932 partial forces TOTAL FORCE 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 0.000 123.932 partial forces TOTAL FORCE WITH 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 123.932000000 partial forces ------- Ba122.scf0 -------- --------- :ITE584:584. 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 = 0.17875E+00 :EFG001: EFG = -8.13572 *10**21 V / m**2 V20 TOT/SRF= -7.04574 -0.04115 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.06786 0.00000 0.00000 4.06786 0.00000 0.00000 0.00000 4.06786 0.00000 0.00000 4.06786 0.00000 0.00000 0.00000 -8.13572 0.00000 0.00000 -8.13572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50973E+00 :EFG002: EFG = 0.98470 *10**21 V / m**2 V20 TOT/SRF= 0.85278 -0.03049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49235 0.00000 0.00000 -0.49235 0.00000 0.00000 0.00000 -0.49235 0.00000 0.00000 -0.49235 0.00000 0.00000 0.00000 0.98470 0.00000 0.00000 0.98470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.22194 *10**21 V / m**2 V20 TOT/SRF= -0.19220 -0.00665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11097 0.00000 0.00000 0.11097 0.00000 0.00000 0.00000 0.11097 0.00000 0.00000 0.11097 0.00000 0.00000 0.00000 -0.22194 0.00000 0.00000 -0.22194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.658 0.000 0.000 579.658 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105914E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4022647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4022647E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860530E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860530E-03 :DEN : DENSITY INTEGRALS = -12241.284164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77892 -0.77892 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07972 -1.07972 :VZERO:v0,v0c,v0x -1.51913 -0.77892 -0.74021 v5,v5c,v5x -1.51913 -0.77892 -0.74021 :VZERY:v0,v0c,v0x -1.84218 -1.07972 -0.76246 v5,v5c,v5x -1.84218 -1.07972 -0.76246 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3885 E(BOTTOM)= -3.424 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861243 -3.3861243 -3.3811231 -3.3811231 -3.3778700 :EIG00006: -3.3767887 -2.0032562 -2.0032562 -2.0032463 -2.0032463 :EIG00011: -2.0032375 -2.0031750 -2.0023423 -2.0023272 -2.0022153 :EIG00016: -2.0021798 -1.4601579 -0.4013198 -0.3570793 -0.3570793 :EIG00021: -0.3153073 -0.1767414 0.1963236 0.2974545 0.3108308 :EIG00026: 0.3108308 0.3506735 0.3775361 0.3775361 0.4534604 :EIG00031: 0.4571200 0.4957903 0.5166146 0.5166146 0.5396853 :EIG00036: 0.6204656 0.7189257 0.7253942 0.7253942 0.7897189 :EIG00041: 0.8524391 0.8792888 0.9016613 0.9598088 0.9598088 :EIG00046: 0.9790071 1.1286974 1.1337522 1.1337522 1.1682959 :EIG00051: 1.1899184 1.1957803 1.1964738 1.1964738 1.2328537 :EIG00056: 1.2328537 1.2872059 1.4079437 1.4079437 1.4770493 :EIG00061: 1.5351667 1.5642597 1.5780601 1.5906486 1.5906486 :EIG00066: 1.6494883 1.8968298 1.9005320 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302605 0.344709 2.00000000 :BAN00027: 27 0.317934 0.361272 2.00000000 :BAN00028: 28 0.334194 0.393316 2.00000000 :BAN00029: 29 0.367187 0.418980 2.00000000 :BAN00030: 30 0.401666 0.456443 2.00000000 :BAN00031: 31 0.410876 0.495883 2.00000000 :BAN00032: 32 0.425026 0.502666 2.00000000 :BAN00033: 33 0.448658 0.530599 1.94167407 :BAN00034: 34 0.461216 0.531348 1.86459525 :BAN00035: 35 0.477998 0.605766 0.12671756 :BAN00036: 36 0.485158 0.632723 0.06701312 :BAN00037: 37 0.560162 0.718926 0.00000000 :BAN00038: 38 0.567504 0.725394 0.00000000 :BAN00039: 39 0.688833 0.842870 0.00000000 :BAN00040: 40 0.755068 0.907678 0.00000000 :BAN00041: 41 0.839619 0.961007 0.00000000 Energy to separate low and high energystates: 0.12922 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00743 :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 = 0.60096 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071710 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2039 0.0248 1.6593 3.2962 0.0000 0.0387 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4523 4.7679 -0.3745 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1876 0.3108 0.1986 0.3786 0.0239 0.4484 :VZZ001: EFG INSIDE SPHERE 1 = -8.153780 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036695 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3933 6.4337 6.1760 0.0268 2.1250 4.3086 0.0000 1.2759 1.2648 1.1809 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2720 6.0637 -3.3422 0.0765 -0.2543 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3039 0.2811 0.3700 0.3151 6.0995 0.4384 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.153330 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803159 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2324 0.0178 -0.3567 9.9596 -2.0027 0.0004 -1.5154 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3127 1.5721 0.3157 0.0572 0.4203 0.0098 0.4391 :VZZ003: EFG INSIDE SPHERE 3 = -0.307690 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454553008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2473764306 = 26.1923740565 sum_i Sigma_oo(i)*n(i)/2= 82.035074095 *n/2= 81.906938278 :EORB -0.684943018166 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325261987 Ry :2S 001: 2S -431.308045418 Ry :2PP001: 2P* -406.200680105 Ry :2P 001: 2P -378.142759160 Ry :3S 001: 3S -90.232435203 Ry :3PP001: 3P* -79.699581421 Ry :3P 001: 3P -74.276153268 Ry :3DD001: 3D* -55.806757383 Ry :3D 001: 3D -54.650750200 Ry :4S 001: 4S -16.877714824 Ry :4PP001: 4P* -13.049623484 Ry :4P 001: 4P -11.919468289 Ry :4DD001: 4D* -5.669729759 Ry :4D 001: 4D -5.477663447 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281593148 Ry :2S 002: 2S -59.206374568 Ry :2PP002: 2P* -50.908520634 Ry :2P 002: 2P -49.991103627 Ry :3S 002: 3S -5.875289738 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.633 0.000 0.000 -455.633 :1S 003: 1S -860.107060403 Ry :2S 003: 2S -108.239733568 Ry :2PP003: 2P* -96.596260955 Ry :2P 003: 2P -93.908979604 Ry :3S 003: 3S -12.996946289 Ry :3PP003: 3P* -9.085918582 Ry :3P 003: 3P -8.716877987 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898668 0.000000 485343.551293 485746.449961 :RTO002: 2 6.077179 0.000000 15302.944773 15309.021951 :RTO003: 3 40.990396 0.000000 36570.166422 36611.156818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693159 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0358097 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2577684 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700267 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331785 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018806 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005185 :DIS : CHARGE DISTANCE ( 0.0018806 for atom 2 spin 1) 0.0010806 :BIG check (qbig,qrms,qtot) 0.627D-03 0.893D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0002658 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005873 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9944 Expected 0.0336 Next 0.0200 All 0.9961 :INFO : Bounds 0.506D-01 0.200D+00 0.499D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.948 RED 0.994 PRED 0.034 NEXT 0.020 :INFO : DMIXM and Projections 0.506D-01 0.200D-01 :DIRP : |BROYD|= 0.382D-03 |PRATT|= 0.279D-03 ANGLE= 47.1 DEGREES :DIRB : |BROYD|= 0.962D-03 |PRATT|= 0.138D-02 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2576676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0332470 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029028 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.966780 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.025 0.000 0.000 124.025 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 0.000 124.025 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 124.025000000 partial forces ------- Ba122.scf0 -------- --------- :ITE585:585. 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 = 0.17875E+00 :EFG001: EFG = -8.14642 *10**21 V / m**2 V20 TOT/SRF= -7.05500 -0.04114 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.07321 0.00000 0.00000 4.07321 0.00000 0.00000 0.00000 4.07321 0.00000 0.00000 4.07321 0.00000 0.00000 0.00000 -8.14642 0.00000 0.00000 -8.14642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50972E+00 :EFG002: EFG = 0.98883 *10**21 V / m**2 V20 TOT/SRF= 0.85635 -0.03049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49441 0.00000 0.00000 -0.49441 0.00000 0.00000 0.00000 -0.49441 0.00000 0.00000 -0.49441 0.00000 0.00000 0.00000 0.98883 0.00000 0.00000 0.98883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.22843 *10**21 V / m**2 V20 TOT/SRF= -0.19783 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11422 0.00000 0.00000 0.11422 0.00000 0.00000 0.00000 0.11422 0.00000 0.00000 0.11422 0.00000 0.00000 0.00000 -0.22843 0.00000 0.00000 -0.22843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 581.123 0.000 0.000 581.123 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106161E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106161E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4023707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4023707E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860718E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860718E-03 :DEN : DENSITY INTEGRALS = -12241.283641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77891 -0.77891 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07971 -1.07971 :VZERO:v0,v0c,v0x -1.51911 -0.77891 -0.74020 v5,v5c,v5x -1.51911 -0.77891 -0.74020 :VZERY:v0,v0c,v0x -1.84217 -1.07971 -0.76246 v5,v5c,v5x -1.84217 -1.07971 -0.76246 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3885 E(BOTTOM)= -3.424 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861176 -3.3861176 -3.3811164 -3.3811164 -3.3778668 :EIG00006: -3.3767855 -2.0032706 -2.0032706 -2.0032607 -2.0032607 :EIG00011: -2.0032552 -2.0031928 -2.0023601 -2.0023405 -2.0022331 :EIG00016: -2.0021931 -1.4601535 -0.4013196 -0.3570754 -0.3570754 :EIG00021: -0.3153165 -0.1767498 0.1963280 0.2974560 0.3108293 :EIG00026: 0.3108293 0.3506776 0.3775309 0.3775309 0.4534652 :EIG00031: 0.4571216 0.4957963 0.5166158 0.5166158 0.5396917 :EIG00036: 0.6204688 0.7189279 0.7253937 0.7253937 0.7897122 :EIG00041: 0.8524410 0.8792865 0.9016563 0.9598071 0.9598071 :EIG00046: 0.9790121 1.1286941 1.1337605 1.1337605 1.1683018 :EIG00051: 1.1899227 1.1957877 1.1964775 1.1964775 1.2328512 :EIG00056: 1.2328512 1.2872149 1.4079449 1.4079449 1.4770428 :EIG00061: 1.5351666 1.5642555 1.5780546 1.5906548 1.5906548 :EIG00066: 1.6494921 1.8968211 1.9005308 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302604 0.344704 2.00000000 :BAN00027: 27 0.317932 0.361269 2.00000000 :BAN00028: 28 0.334192 0.393316 2.00000000 :BAN00029: 29 0.367183 0.418984 2.00000000 :BAN00030: 30 0.401666 0.456445 2.00000000 :BAN00031: 31 0.410876 0.495889 2.00000000 :BAN00032: 32 0.425031 0.502670 2.00000000 :BAN00033: 33 0.448662 0.530600 1.94167591 :BAN00034: 34 0.461219 0.531348 1.86459596 :BAN00035: 35 0.478002 0.605770 0.12672116 :BAN00036: 36 0.485161 0.632725 0.06701679 :BAN00037: 37 0.560166 0.718928 0.00000000 :BAN00038: 38 0.567507 0.725394 0.00000000 :BAN00039: 39 0.688837 0.842866 0.00000000 :BAN00040: 40 0.755072 0.907683 0.00000000 :BAN00041: 41 0.839622 0.961008 0.00000000 Energy to separate low and high energystates: 0.12921 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00743 :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 = 0.60096 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071706 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2039 0.0248 1.6593 3.2962 0.0000 0.0387 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4523 4.7679 -0.3745 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1876 0.3108 0.1986 0.3786 0.0239 0.4484 :VZZ001: EFG INSIDE SPHERE 1 = -8.153295 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036646 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3933 6.4337 6.1760 0.0268 2.1250 4.3086 0.0000 1.2759 1.2648 1.1809 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2720 6.0637 -3.3422 0.0765 -0.2544 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3039 0.2811 0.3700 0.3151 6.0995 0.4384 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.152187 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803192 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2324 0.0178 -0.3567 9.9596 -2.0028 0.0004 -1.5155 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3127 1.5721 0.3157 0.0572 0.4203 0.0098 0.4391 :VZZ003: EFG INSIDE SPHERE 3 = -0.306759 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454788539 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2473764306 = 26.1923740565 sum_i Sigma_oo(i)*n(i)/2= 82.035074095 *n/2= 81.906938278 :EORB -0.684943018166 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325236135 Ry :2S 001: 2S -431.308020925 Ry :2PP001: 2P* -406.200655349 Ry :2P 001: 2P -378.142734497 Ry :3S 001: 3S -90.232413358 Ry :3PP001: 3P* -79.699559433 Ry :3P 001: 3P -74.276131456 Ry :3DD001: 3D* -55.806735161 Ry :3D 001: 3D -54.650728032 Ry :4S 001: 4S -16.877699217 Ry :4PP001: 4P* -13.049608237 Ry :4P 001: 4P -11.919453476 Ry :4DD001: 4D* -5.669715993 Ry :4D 001: 4D -5.477649831 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281635746 Ry :2S 002: 2S -59.206398919 Ry :2PP002: 2P* -50.908547779 Ry :2P 002: 2P -49.991130515 Ry :3S 002: 3S -5.875284406 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.504 0.000 0.000 -456.504 :1S 003: 1S -860.107078795 Ry :2S 003: 2S -108.239751143 Ry :2PP003: 2P* -96.596278648 Ry :2P 003: 2P -93.908997280 Ry :3S 003: 3S -12.996962254 Ry :3PP003: 3P* -9.085934492 Ry :3P 003: 3P -8.716893851 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897870 0.000000 485343.550102 485746.447971 :RTO002: 2 6.077147 0.000000 15302.945392 15309.022539 :RTO003: 3 40.990666 0.000000 36570.166565 36611.157232 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0357602 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023837 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2576676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0332470 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029028 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004702 :DIS : CHARGE DISTANCE ( 0.0017890 for atom 2 spin 1) 0.0010235 :BIG check (qbig,qrms,qtot) 0.596D-03 0.849D-03 0.102D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0002514 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005670 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.9558 Expected 0.0200 Next 0.0175 All 0.9646 :INFO : Bounds 0.524D-01 0.200D+00 0.573D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.987 RED 0.956 PRED 0.020 NEXT 0.017 :INFO : DMIXM and Projections 0.524D-01 0.175D-01 :DIRP : |BROYD|= 0.493D-04 |PRATT|= 0.276D-03 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.150D-03 |PRATT|= 0.138D-02 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2576554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0332549 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.966769 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.619 0.000 0.000 124.619 partial forces TOTAL FORCE 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 0.000 124.619 partial forces TOTAL FORCE WITH 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 124.619000000 partial forces ------- Ba122.scf0 -------- --------- :ITE586:586. 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 = 0.17875E+00 :EFG001: EFG = -8.14772 *10**21 V / m**2 V20 TOT/SRF= -7.05613 -0.04115 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.07386 0.00000 0.00000 4.07386 0.00000 0.00000 0.00000 4.07386 0.00000 0.00000 4.07386 0.00000 0.00000 0.00000 -8.14772 0.00000 0.00000 -8.14772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50972E+00 :EFG002: EFG = 0.98934 *10**21 V / m**2 V20 TOT/SRF= 0.85680 -0.03048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49467 0.00000 0.00000 -0.49467 0.00000 0.00000 0.00000 -0.49467 0.00000 0.00000 -0.49467 0.00000 0.00000 0.00000 0.98934 0.00000 0.00000 0.98934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.22923 *10**21 V / m**2 V20 TOT/SRF= -0.19852 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11462 0.00000 0.00000 0.11462 0.00000 0.00000 0.00000 0.11462 0.00000 0.00000 0.11462 0.00000 0.00000 0.00000 -0.22923 0.00000 0.00000 -0.22923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 581.116 0.000 0.000 581.116 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106185E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106185E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4023842E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4023842E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860706E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860706E-03 :DEN : DENSITY INTEGRALS = -12241.283393 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77891 -0.77891 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07971 -1.07971 :VZERO:v0,v0c,v0x -1.51911 -0.77891 -0.74020 v5,v5c,v5x -1.51911 -0.77891 -0.74020 :VZERY:v0,v0c,v0x -1.84217 -1.07971 -0.76246 v5,v5c,v5x -1.84217 -1.07971 -0.76246 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3885 E(BOTTOM)= -3.424 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861153 -3.3861153 -3.3811140 -3.3811140 -3.3778656 :EIG00006: -3.3767843 -2.0032738 -2.0032738 -2.0032638 -2.0032638 :EIG00011: -2.0032587 -2.0031963 -2.0023636 -2.0023436 -2.0022366 :EIG00016: -2.0021962 -1.4601545 -0.4013203 -0.3570768 -0.3570768 :EIG00021: -0.3153165 -0.1767502 0.1963281 0.2974575 0.3108305 :EIG00026: 0.3108305 0.3506803 0.3775315 0.3775315 0.4534659 :EIG00031: 0.4571229 0.4957988 0.5166171 0.5166171 0.5396944 :EIG00036: 0.6204673 0.7189279 0.7253936 0.7253936 0.7897119 :EIG00041: 0.8524405 0.8792867 0.9016573 0.9598067 0.9598067 :EIG00046: 0.9790105 1.1286939 1.1337598 1.1337598 1.1683011 :EIG00051: 1.1899226 1.1957872 1.1964772 1.1964772 1.2328510 :EIG00056: 1.2328510 1.2872143 1.4079451 1.4079451 1.4770429 :EIG00061: 1.5351667 1.5642556 1.5780553 1.5906548 1.5906548 :EIG00066: 1.6494919 1.8968208 1.9005312 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302605 0.344704 2.00000000 :BAN00027: 27 0.317933 0.361269 2.00000000 :BAN00028: 28 0.334194 0.393318 2.00000000 :BAN00029: 29 0.367184 0.418986 2.00000000 :BAN00030: 30 0.401668 0.456447 2.00000000 :BAN00031: 31 0.410878 0.495891 2.00000000 :BAN00032: 32 0.425032 0.502671 2.00000000 :BAN00033: 33 0.448664 0.530601 1.94167059 :BAN00034: 34 0.461221 0.531349 1.86459248 :BAN00035: 35 0.478004 0.605770 0.12671892 :BAN00036: 36 0.485163 0.632725 0.06701534 :BAN00037: 37 0.560168 0.718928 0.00000000 :BAN00038: 38 0.567509 0.725394 0.00000000 :BAN00039: 39 0.688837 0.842866 0.00000000 :BAN00040: 40 0.755071 0.907682 0.00000000 :BAN00041: 41 0.839621 0.961008 0.00000000 Energy to separate low and high energystates: 0.12921 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00743 :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 = 0.60096 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071710 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2039 0.0248 1.6593 3.2962 0.0000 0.0387 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4523 4.7679 -0.3745 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1876 0.3108 0.1986 0.3786 0.0239 0.4484 :VZZ001: EFG INSIDE SPHERE 1 = -8.153375 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3933 6.4337 6.1760 0.0268 2.1250 4.3086 0.0000 1.2759 1.2648 1.1809 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2720 6.0637 -3.3422 0.0765 -0.2544 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3039 0.2811 0.3700 0.3151 6.0994 0.4384 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.151892 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2324 0.0178 -0.3567 9.9596 -2.0028 0.0004 -1.5155 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3127 1.5721 0.3157 0.0572 0.4203 0.0098 0.4391 :VZZ003: EFG INSIDE SPHERE 3 = -0.306755 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454809935 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2473764306 = 26.1923740565 sum_i Sigma_oo(i)*n(i)/2= 82.035074095 *n/2= 81.906938278 :EORB -0.684943018166 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325236330 Ry :2S 001: 2S -431.308020918 Ry :2PP001: 2P* -406.200655394 Ry :2P 001: 2P -378.142734525 Ry :3S 001: 3S -90.232412921 Ry :3PP001: 3P* -79.699559014 Ry :3P 001: 3P -74.276131023 Ry :3DD001: 3D* -55.806734778 Ry :3D 001: 3D -54.650727644 Ry :4S 001: 4S -16.877698873 Ry :4PP001: 4P* -13.049607925 Ry :4P 001: 4P -11.919453194 Ry :4DD001: 4D* -5.669715810 Ry :4D 001: 4D -5.477649661 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281640444 Ry :2S 002: 2S -59.206401432 Ry :2PP002: 2P* -50.908550645 Ry :2P 002: 2P -49.991133348 Ry :3S 002: 3S -5.875282516 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.502 0.000 0.000 -456.502 :1S 003: 1S -860.107085502 Ry :2S 003: 2S -108.239756974 Ry :2PP003: 2P* -96.596284645 Ry :2P 003: 2P -93.909003255 Ry :3S 003: 3S -12.996965737 Ry :3PP003: 3P* -9.085937949 Ry :3P 003: 3P -8.716897262 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897846 0.000000 485343.550115 485746.447961 :RTO002: 2 6.077127 0.000000 15302.945486 15309.022612 :RTO003: 3 40.990699 0.000000 36570.166656 36611.157356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0357405 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023910 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2576554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0332549 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005954 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017695 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004621 :DIS : CHARGE DISTANCE ( 0.0017695 for atom 2 spin 1) 0.0010117 :BIG check (qbig,qrms,qtot) 0.590D-03 0.839D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0002494 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005629 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9924 Expected 0.0175 Next 0.0117 All 0.9928 :INFO : Bounds 0.528D-01 0.200D+00 0.852D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.028 RED 0.992 PRED 0.017 NEXT 0.012 :INFO : DMIXM and Projections 0.528D-01 0.117D-01 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.279D-03 ANGLE= 72.4 DEGREES :DIRB : |BROYD|= 0.280D-03 |PRATT|= 0.139D-02 ANGLE= 66.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2576538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0332575 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028970 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.966764 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.614 0.000 0.000 124.614 partial forces TOTAL FORCE 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 0.000 124.614 partial forces TOTAL FORCE WITH 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 124.614000000 partial forces ------- Ba122.scf0 -------- --------- :ITE587:587. 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 = 0.17874E+00 :EFG001: EFG = -8.14948 *10**21 V / m**2 V20 TOT/SRF= -7.05766 -0.04116 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.07474 0.00000 0.00000 4.07474 0.00000 0.00000 0.00000 4.07474 0.00000 0.00000 4.07474 0.00000 0.00000 0.00000 -8.14948 0.00000 0.00000 -8.14948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50974E+00 :EFG002: EFG = 0.98973 *10**21 V / m**2 V20 TOT/SRF= 0.85713 -0.03047 V22 TOT/SRF= 0.00000 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 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.29690E+00 :EFG003: EFG = -0.22967 *10**21 V / m**2 V20 TOT/SRF= -0.19890 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11483 0.00000 0.00000 0.11483 0.00000 0.00000 0.00000 0.11483 0.00000 0.00000 0.11483 0.00000 0.00000 0.00000 -0.22967 0.00000 0.00000 -0.22967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 580.477 0.000 0.000 580.477 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106147E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4023866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4023866E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860659E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860659E-03 :DEN : DENSITY INTEGRALS = -12241.282506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77892 -0.77892 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07971 -1.07971 :VZERO:v0,v0c,v0x -1.51912 -0.77892 -0.74020 v5,v5c,v5x -1.51912 -0.77892 -0.74020 :VZERY:v0,v0c,v0x -1.84217 -1.07971 -0.76246 v5,v5c,v5x -1.84217 -1.07971 -0.76246 :VZERX:v0,v0c,v0x -0.73112 0.00000 -0.73112 v5,v5c,v5x -0.73112 0.00000 -0.73112 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3885 E(BOTTOM)= -3.424 E(TOP)= -3.353 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861118 -3.3861118 -3.3811106 -3.3811106 -3.3778639 :EIG00006: -3.3767826 -2.0032794 -2.0032794 -2.0032695 -2.0032695 :EIG00011: -2.0032641 -2.0032017 -2.0023691 -2.0023494 -2.0022420 :EIG00016: -2.0022020 -1.4601613 -0.4013242 -0.3570850 -0.3570850 :EIG00021: -0.3153124 -0.1767481 0.1963266 0.2974617 0.3108349 :EIG00026: 0.3108349 0.3506868 0.3775358 0.3775358 0.4534656 :EIG00031: 0.4571256 0.4958039 0.5166209 0.5166209 0.5396991 :EIG00036: 0.6204596 0.7189264 0.7253926 0.7253926 0.7897134 :EIG00041: 0.8524367 0.8792883 0.9016623 0.9598052 0.9598052 :EIG00046: 0.9790011 1.1286948 1.1337520 1.1337520 1.1682944 :EIG00051: 1.1899191 1.1957809 1.1964733 1.1964733 1.2328509 :EIG00056: 1.2328509 1.2872080 1.4079448 1.4079448 1.4770460 :EIG00061: 1.5351666 1.5642573 1.5780597 1.5906515 1.5906515 :EIG00066: 1.6494887 1.8968230 1.9005332 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302609 0.344706 2.00000000 :BAN00027: 27 0.317938 0.361273 2.00000000 :BAN00028: 28 0.334199 0.393324 2.00000000 :BAN00029: 29 0.367188 0.418992 2.00000000 :BAN00030: 30 0.401672 0.456450 2.00000000 :BAN00031: 31 0.410884 0.495896 2.00000000 :BAN00032: 32 0.425034 0.502668 2.00000000 :BAN00033: 33 0.448667 0.530605 1.94166096 :BAN00034: 34 0.461224 0.531354 1.86460020 :BAN00035: 35 0.478008 0.605767 0.12672146 :BAN00036: 36 0.485166 0.632722 0.06701737 :BAN00037: 37 0.560171 0.718926 0.00000000 :BAN00038: 38 0.567512 0.725393 0.00000000 :BAN00039: 39 0.688830 0.842866 0.00000000 :BAN00040: 40 0.755066 0.907676 0.00000000 :BAN00041: 41 0.839616 0.961004 0.00000000 Energy to separate low and high energystates: 0.12922 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00743 :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 = 0.60097 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071726 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2039 0.0248 1.6593 3.2962 0.0000 0.0387 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4523 4.7679 -0.3745 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1876 0.3108 0.1986 0.3786 0.0239 0.4484 :VZZ001: EFG INSIDE SPHERE 1 = -8.154014 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036583 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3933 6.4337 6.1759 0.0268 2.1250 4.3086 0.0000 1.2759 1.2647 1.1809 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2720 6.0637 -3.3422 0.0765 -0.2544 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3039 0.2811 0.3700 0.3151 6.0994 0.4384 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.151583 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803209 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2324 0.0178 -0.3567 9.9596 -2.0028 0.0004 -1.5155 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3127 1.5721 0.3157 0.0572 0.4203 0.0098 0.4391 :VZZ003: EFG INSIDE SPHERE 3 = -0.307098 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454846755 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2473764306 = 26.1923740565 sum_i Sigma_oo(i)*n(i)/2= 82.035074095 *n/2= 81.906938278 :EORB -0.684943018166 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325248267 Ry :2S 001: 2S -431.308031680 Ry :2PP001: 2P* -406.200666418 Ry :2P 001: 2P -378.142745459 Ry :3S 001: 3S -90.232421436 Ry :3PP001: 3P* -79.699567636 Ry :3P 001: 3P -74.276139541 Ry :3DD001: 3D* -55.806743589 Ry :3D 001: 3D -54.650736417 Ry :4S 001: 4S -16.877705687 Ry :4PP001: 4P* -13.049614719 Ry :4P 001: 4P -11.919459946 Ry :4DD001: 4D* -5.669722520 Ry :4D 001: 4D -5.477656360 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281644699 Ry :2S 002: 2S -59.206405219 Ry :2PP002: 2P* -50.908554620 Ry :2P 002: 2P -49.991137305 Ry :3S 002: 3S -5.875280166 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.130 0.000 0.000 -456.130 :1S 003: 1S -860.107101622 Ry :2S 003: 2S -108.239770412 Ry :2PP003: 2P* -96.596298600 Ry :2P 003: 2P -93.909017141 Ry :3S 003: 3S -12.996971856 Ry :3PP003: 3P* -9.085944001 Ry :3P 003: 3P -8.716903174 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898141 0.000000 485343.550552 485746.448692 :RTO002: 2 6.077057 0.000000 15302.945628 15309.022685 :RTO003: 3 40.990704 0.000000 36570.166926 36611.157629 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356978 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2576538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0332575 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028970 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017443 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004536 :DIS : CHARGE DISTANCE ( 0.0017443 for atom 2 spin 1) 0.0009959 :BIG check (qbig,qrms,qtot) 0.581D-03 0.827D-03 0.996D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66604 DISTAN 0.0002471 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005573 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.9904 Expected 0.0117 Next 0.4731 All 0.9901 :INFO : Bounds 0.534D-01 0.200D+00 0.211D+00 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.380 RED 0.990 PRED 0.012 NEXT 0.473 :INFO : DMIXM and Projections 0.534D-01 0.473D+00 :DIRP : |BROYD|= 0.541D-02 |PRATT|= 0.303D-03 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.147D-01 |PRATT|= 0.139D-02 ANGLE= 44.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2563399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701217 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026333 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.966754 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.347 0.000 0.000 124.347 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 0.000 124.347 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 124.347000000 partial forces ------- Ba122.scf0 -------- --------- :ITE588:588. 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 = 0.17853E+00 :EFG001: EFG = -8.29205 *10**21 V / m**2 V20 TOT/SRF= -7.18113 -0.04137 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14603 0.00000 0.00000 4.14603 0.00000 0.00000 0.00000 4.14603 0.00000 0.00000 4.14603 0.00000 0.00000 0.00000 -8.29205 0.00000 0.00000 -8.29205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50993E+00 :EFG002: EFG = 1.04369 *10**21 V / m**2 V20 TOT/SRF= 0.90386 -0.03021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52184 0.00000 0.00000 -0.52184 0.00000 0.00000 0.00000 -0.52184 0.00000 0.00000 -0.52184 0.00000 0.00000 0.00000 1.04369 0.00000 0.00000 1.04369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29686E+00 :EFG003: EFG = -0.31537 *10**21 V / m**2 V20 TOT/SRF= -0.27312 -0.00710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15769 0.00000 0.00000 0.15769 0.00000 0.00000 0.00000 0.15769 0.00000 0.00000 0.15769 0.00000 0.00000 0.00000 -0.31537 0.00000 0.00000 -0.31537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 584.837 0.000 0.000 584.837 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108947E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038916E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038916E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861840E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861840E-03 :DEN : DENSITY INTEGRALS = -12241.266555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77908 -0.77908 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07967 -1.07967 :VZERO:v0,v0c,v0x -1.51916 -0.77908 -0.74008 v5,v5c,v5x -1.51916 -0.77908 -0.74008 :VZERY:v0,v0c,v0x -1.84209 -1.07967 -0.76242 v5,v5c,v5x -1.84209 -1.07967 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3858521 -3.3858521 -3.3808513 -3.3808513 -3.3776825 :EIG00006: -3.3766013 -2.0035044 -2.0034841 -2.0034841 -2.0034743 :EIG00011: -2.0034743 -2.0034420 -2.0026103 -2.0025441 -2.0024833 :EIG00016: -2.0023967 -1.4602962 -0.4014309 -0.3572492 -0.3572492 :EIG00021: -0.3153103 -0.1767847 0.1963706 0.2976229 0.3109687 :EIG00026: 0.3109687 0.3509552 0.3776087 0.3776087 0.4535815 :EIG00031: 0.4572852 0.4960787 0.5167789 0.5167789 0.5399739 :EIG00036: 0.6203145 0.7189529 0.7254087 0.7254087 0.7896763 :EIG00041: 0.8523773 0.8793214 0.9017520 0.9597470 0.9597470 :EIG00046: 0.9788383 1.1286858 1.1336520 1.1336520 1.1681815 :EIG00051: 1.1898715 1.1956951 1.1964000 1.1964000 1.2328378 :EIG00056: 1.2328378 1.2871910 1.4079457 1.4079457 1.4770447 :EIG00061: 1.5351582 1.5642409 1.5781189 1.5906458 1.5906458 :EIG00066: 1.6494533 1.8967818 1.9005758 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302733 0.344705 2.00000000 :BAN00027: 27 0.318067 0.361354 2.00000000 :BAN00028: 28 0.334342 0.393508 2.00000000 :BAN00029: 29 0.367282 0.419239 2.00000000 :BAN00030: 30 0.401839 0.456622 2.00000000 :BAN00031: 31 0.411084 0.496172 2.00000000 :BAN00032: 32 0.425193 0.502695 2.00000000 :BAN00033: 33 0.448863 0.530761 1.94138622 :BAN00034: 34 0.461418 0.531510 1.86467733 :BAN00035: 35 0.478235 0.605786 0.12679768 :BAN00036: 36 0.485350 0.632734 0.06712347 :BAN00037: 37 0.560370 0.718953 0.00000000 :BAN00038: 38 0.567715 0.725409 0.00000000 :BAN00039: 39 0.688740 0.842849 0.00000000 :BAN00040: 40 0.755005 0.907589 0.00000000 :BAN00041: 41 0.839528 0.960939 0.00000000 Energy to separate low and high energystates: 0.12929 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00759 :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 = 0.60114 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9556 0.2042 0.0248 1.6593 3.2962 0.0000 0.0388 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4524 4.7679 -0.3746 0.0053 -0.2484 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1877 0.3109 0.1990 0.3787 0.0239 0.4483 :VZZ001: EFG INSIDE SPHERE 1 = -8.159116 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4336 6.1740 0.0268 2.1251 4.3086 0.0000 1.2758 1.2640 1.1806 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: 0.0893 -0.2720 6.0637 -3.3420 0.0765 -0.2544 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3700 0.3152 6.0975 0.4386 0.0205 0.3557 :VZZ002: EFG INSIDE SPHERE 2 = 1.132649 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0169 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2324 0.0178 -0.3569 9.9596 -2.0030 0.0004 -1.5162 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3129 1.5728 0.3158 0.0572 0.4205 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.302937 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.454156865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2473764306 = 26.1923740565 sum_i Sigma_oo(i)*n(i)/2= 82.035074095 *n/2= 81.906938278 :EORB -0.684943018166 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325283258 Ry :2S 001: 2S -431.308057130 Ry :2PP001: 2P* -406.200694528 Ry :2P 001: 2P -378.142772707 Ry :3S 001: 3S -90.232426096 Ry :3PP001: 3P* -79.699573108 Ry :3P 001: 3P -74.276144557 Ry :3DD001: 3D* -55.806750798 Ry :3D 001: 3D -54.650743375 Ry :4S 001: 4S -16.877733248 Ry :4PP001: 4P* -13.049645258 Ry :4P 001: 4P -11.919493645 Ry :4DD001: 4D* -5.669765293 Ry :4D 001: 4D -5.477700331 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.282063778 Ry :2S 002: 2S -59.206604985 Ry :2PP002: 2P* -50.908789242 Ry :2P 002: 2P -49.991368708 Ry :3S 002: 3S -5.875054180 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 458.904 0.000 0.000 -458.904 :1S 003: 1S -860.107488762 Ry :2S 003: 2S -108.240111918 Ry :2PP003: 2P* -96.596648376 Ry :2P 003: 2P -93.909365813 Ry :3S 003: 3S -12.997200156 Ry :3PP003: 3P* -9.086170896 Ry :3P 003: 3P -8.717127776 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899850 0.000000 485343.548226 485746.448077 :RTO002: 2 6.075090 0.000000 15302.954617 15309.029707 :RTO003: 3 40.993355 0.000000 36570.171982 36611.165337 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2509743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697960 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335978 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031012 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2563399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701217 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026333 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008239 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004419 :DIS : CHARGE DISTANCE ( 0.0008239 for atom 2 spin 1) 0.0005608 :BIG check (qbig,qrms,qtot) 0.275D-03 0.427D-03 0.561D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66599 DISTAN 0.0001841 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002650 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.6250 Expected 0.4731 Next 0.9109 All 0.4909 :INFO : Bounds 0.107D+00 0.200D+00 0.110D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.262 RED 0.625 PRED 0.473 NEXT 0.911 :INFO : DMIXM and Projections 0.107D+00 0.911D+00 :DIRP : |BROYD|= 0.516D-03 |PRATT|= 0.440D-03 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.136D-02 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2564291 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340695 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.966278 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 125.933 0.000 0.000 125.933 partial forces TOTAL FORCE 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 0.000 125.933 partial forces TOTAL FORCE WITH 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 125.933000000 partial forces ------- Ba122.scf0 -------- --------- :ITE589:589. 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 = 0.17850E+00 :EFG001: EFG = -8.29191 *10**21 V / m**2 V20 TOT/SRF= -7.18101 -0.04142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14596 0.00000 0.00000 4.14596 0.00000 0.00000 0.00000 4.14596 0.00000 0.00000 4.14596 0.00000 0.00000 0.00000 -8.29191 0.00000 0.00000 -8.29191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50998E+00 :EFG002: EFG = 1.04865 *10**21 V / m**2 V20 TOT/SRF= 0.90816 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52432 0.00000 0.00000 -0.52432 0.00000 0.00000 0.00000 -0.52432 0.00000 0.00000 -0.52432 0.00000 0.00000 0.00000 1.04865 0.00000 0.00000 1.04865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29688E+00 :EFG003: EFG = -0.31555 *10**21 V / m**2 V20 TOT/SRF= -0.27328 -0.00704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15778 0.00000 0.00000 0.15778 0.00000 0.00000 0.00000 0.15778 0.00000 0.00000 0.15778 0.00000 0.00000 0.00000 -0.31555 0.00000 0.00000 -0.31555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 581.862 0.000 0.000 581.862 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108549E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108549E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039482E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862093E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862093E-03 :DEN : DENSITY INTEGRALS = -12241.267268 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77915 -0.77915 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07969 -1.07969 :VZERO:v0,v0c,v0x -1.51922 -0.77915 -0.74007 v5,v5c,v5x -1.51922 -0.77915 -0.74007 :VZERY:v0,v0c,v0x -1.84211 -1.07969 -0.76242 v5,v5c,v5x -1.84211 -1.07969 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3858358 -3.3858358 -3.3808351 -3.3808351 -3.3776899 :EIG00006: -3.3766087 -2.0034536 -2.0034362 -2.0034362 -2.0034263 :EIG00011: -2.0034263 -2.0033912 -2.0025595 -2.0024973 -2.0024324 :EIG00016: -2.0023499 -1.4603420 -0.4014560 -0.3572953 -0.3572953 :EIG00021: -0.3152791 -0.1767616 0.1963668 0.2976433 0.3109867 :EIG00026: 0.3109867 0.3509807 0.3776324 0.3776324 0.4535727 :EIG00031: 0.4572864 0.4961020 0.5167908 0.5167908 0.5399944 :EIG00036: 0.6202820 0.7189565 0.7254128 0.7254128 0.7896899 :EIG00041: 0.8523601 0.8793255 0.9017770 0.9597379 0.9597379 :EIG00046: 0.9787963 1.1286900 1.1336040 1.1336040 1.1681348 :EIG00051: 1.1898380 1.1956487 1.1963652 1.1963652 1.2328442 :EIG00056: 1.2328442 1.2871681 1.4079353 1.4079353 1.4770608 :EIG00061: 1.5351533 1.5642488 1.5781440 1.5906215 1.5906215 :EIG00066: 1.6494287 1.8967940 1.9005834 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302751 0.344722 2.00000000 :BAN00027: 27 0.318086 0.361377 2.00000000 :BAN00028: 28 0.334365 0.393525 2.00000000 :BAN00029: 29 0.367305 0.419258 2.00000000 :BAN00030: 30 0.401856 0.456625 2.00000000 :BAN00031: 31 0.411103 0.496195 2.00000000 :BAN00032: 32 0.425199 0.502688 2.00000000 :BAN00033: 33 0.448870 0.530776 1.94136007 :BAN00034: 34 0.461423 0.531525 1.86473222 :BAN00035: 35 0.478244 0.605775 0.12680001 :BAN00036: 36 0.485362 0.632728 0.06710769 :BAN00037: 37 0.560380 0.718956 0.00000000 :BAN00038: 38 0.567729 0.725413 0.00000000 :BAN00039: 39 0.688712 0.842852 0.00000000 :BAN00040: 40 0.754983 0.907560 0.00000000 :BAN00041: 41 0.839504 0.960925 0.00000000 Energy to separate low and high energystates: 0.12931 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00760 :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 = 0.60103 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2041 0.0248 1.6593 3.2962 0.0000 0.0388 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4525 4.7679 -0.3747 0.0053 -0.2483 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1876 0.3108 0.1989 0.3786 0.0239 0.4483 :VZZ001: EFG INSIDE SPHERE 1 = -8.174226 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4336 6.1740 0.0268 2.1250 4.3085 0.0000 1.2794 1.2613 1.1835 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: 0.0893 -0.2720 6.0637 -3.3419 0.0764 -0.2544 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2811 0.3699 0.3151 6.0976 0.4386 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.084538 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804094 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590810.0168 0.0102 0.5305 1.0602 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2324 0.0178 -0.3570 9.9596 -2.0029 0.0004 -1.5162 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3127 1.5730 0.3159 0.0572 0.4205 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.313201 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.452711018 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2470191208 = 26.1916894737 sum_i Sigma_oo(i)*n(i)/2= 82.0307007582 *n/2= 82.0645661228 :EORB -0.708166409584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325373193 Ry :2S 001: 2S -431.308143781 Ry :2PP001: 2P* -406.200781790 Ry :2P 001: 2P -378.142859753 Ry :3S 001: 3S -90.232507194 Ry :3PP001: 3P* -79.699654500 Ry :3P 001: 3P -74.276225600 Ry :3DD001: 3D* -55.806832654 Ry :3D 001: 3D -54.650825121 Ry :4S 001: 4S -16.877802911 Ry :4PP001: 4P* -13.049714269 Ry :4P 001: 4P -11.919561878 Ry :4DD001: 4D* -5.669831533 Ry :4D 001: 4D -5.477766288 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.282001731 Ry :2S 002: 2S -59.206569160 Ry :2PP002: 2P* -50.908749752 Ry :2P 002: 2P -49.991329547 Ry :3S 002: 3S -5.875046785 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.166 0.000 0.000 -457.166 :1S 003: 1S -860.107415202 Ry :2S 003: 2S -108.240044848 Ry :2PP003: 2P* -96.596580101 Ry :2P 003: 2P -93.909297699 Ry :3S 003: 3S -12.997149585 Ry :3PP003: 3P* -9.086120559 Ry :3P 003: 3P -8.717077781 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894895 0.000000 485343.550518 485746.445413 :RTO002: 2 6.074625 0.000000 15302.954062 15309.028688 :RTO003: 3 40.994476 0.000000 36570.171437 36611.165914 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507677 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696863 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335714 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8032858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2564291 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340695 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002893 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008031 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005541 :DIS : CHARGE DISTANCE ( 0.0008031 for atom 2 spin 1) 0.0006007 :BIG check (qbig,qrms,qtot) 0.268D-03 0.446D-03 0.601D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66579 DISTAN 0.0001823 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002694 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 1.0034 Expected 0.9109 Next 0.5991 All 1.0140 :INFO : Bounds 0.105D+00 0.200D+00 0.167D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.160 RED 1.003 PRED 0.911 NEXT 0.599 :INFO : DMIXM and Projections 0.105D+00 0.599D+00 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.419D-03 ANGLE= 42.2 DEGREES :DIRB : |BROYD|= 0.362D-02 |PRATT|= 0.136D-02 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2566766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700137 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0339085 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027464 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989246 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.696 0.000 0.000 124.696 partial forces TOTAL FORCE 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 0.000 124.696 partial forces TOTAL FORCE WITH 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 124.696000000 partial forces ------- Ba122.scf0 -------- --------- :ITE590:590. 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 = 0.17850E+00 :EFG001: EFG = -8.26712 *10**21 V / m**2 V20 TOT/SRF= -7.15954 -0.04141 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13356 0.00000 0.00000 4.13356 0.00000 0.00000 0.00000 4.13356 0.00000 0.00000 4.13356 0.00000 0.00000 0.00000 -8.26712 0.00000 0.00000 -8.26712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50998E+00 :EFG002: EFG = 1.04005 *10**21 V / m**2 V20 TOT/SRF= 0.90071 -0.03019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52003 0.00000 0.00000 -0.52003 0.00000 0.00000 0.00000 -0.52003 0.00000 0.00000 -0.52003 0.00000 0.00000 0.00000 1.04005 0.00000 0.00000 1.04005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.29774 *10**21 V / m**2 V20 TOT/SRF= -0.25785 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14887 0.00000 0.00000 0.14887 0.00000 0.00000 0.00000 0.14887 0.00000 0.00000 0.14887 0.00000 0.00000 0.00000 -0.29774 0.00000 0.00000 -0.29774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.856 0.000 0.000 579.856 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108036E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108036E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035567E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861623E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861623E-03 :DEN : DENSITY INTEGRALS = -12241.274783 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77918 -0.77918 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51926 -0.77918 -0.74008 v5,v5c,v5x -1.51926 -0.77918 -0.74008 :VZERY:v0,v0c,v0x -1.84212 -1.07970 -0.76242 v5,v5c,v5x -1.84212 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3858032 -3.3858032 -3.3808022 -3.3808022 -3.3776482 :EIG00006: -3.3765669 -2.0033596 -2.0033512 -2.0033512 -2.0033413 :EIG00011: -2.0033413 -2.0032972 -2.0024654 -2.0024149 -2.0023384 :EIG00016: -2.0022675 -1.4603767 -0.4014745 -0.3573207 -0.3573207 :EIG00021: -0.3152535 -0.1767381 0.1963696 0.2976546 0.3110102 :EIG00026: 0.3110102 0.3509970 0.3776577 0.3776577 0.4535926 :EIG00031: 0.4573167 0.4961244 0.5168121 0.5168121 0.5400202 :EIG00036: 0.6202791 0.7189692 0.7254401 0.7254401 0.7897038 :EIG00041: 0.8523569 0.8793392 0.9017963 0.9597341 0.9597341 :EIG00046: 0.9787838 1.1287004 1.1335697 1.1335697 1.1680972 :EIG00051: 1.1898063 1.1956071 1.1963303 1.1963303 1.2328559 :EIG00056: 1.2328559 1.2871640 1.4079182 1.4079182 1.4770706 :EIG00061: 1.5351462 1.5642507 1.5781659 1.5906009 1.5906009 :EIG00066: 1.6494123 1.8968056 1.9005814 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302775 0.344741 2.00000000 :BAN00027: 27 0.318108 0.361400 2.00000000 :BAN00028: 28 0.334388 0.393541 2.00000000 :BAN00029: 29 0.367329 0.419278 2.00000000 :BAN00030: 30 0.401873 0.456654 2.00000000 :BAN00031: 31 0.411120 0.496217 2.00000000 :BAN00032: 32 0.425218 0.502689 2.00000000 :BAN00033: 33 0.448895 0.530798 1.94135180 :BAN00034: 34 0.461448 0.531546 1.86472017 :BAN00035: 35 0.478270 0.605787 0.12680321 :BAN00036: 36 0.485384 0.632746 0.06712483 :BAN00037: 37 0.560409 0.718969 0.00000000 :BAN00038: 38 0.567757 0.725440 0.00000000 :BAN00039: 39 0.688707 0.842863 0.00000000 :BAN00040: 40 0.754979 0.907553 0.00000000 :BAN00041: 41 0.839499 0.960922 0.00000000 Energy to separate low and high energystates: 0.12933 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00762 :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 = 0.60105 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9556 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4525 4.7680 -0.3747 0.0053 -0.2483 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3056 0.1876 0.3109 0.1989 0.3786 0.0239 0.4483 :VZZ001: EFG INSIDE SPHERE 1 = -8.173981 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034363 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4336 6.1739 0.0268 2.1250 4.3085 0.0000 1.2794 1.2614 1.1835 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: 0.0893 -0.2720 6.0637 -3.3419 0.0764 -0.2544 0.0063 -0.4708 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3699 0.3151 6.0975 0.4386 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.088026 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804025 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590710.0168 0.0102 0.5305 1.0602 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2324 0.0177 -0.3570 9.9596 -2.0029 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3127 1.5730 0.3159 0.0572 0.4205 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.315353 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.450150162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2470191208 = 26.1916894737 sum_i Sigma_oo(i)*n(i)/2= 82.0307007582 *n/2= 82.0645661228 :EORB -0.708166409584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325442922 Ry :2S 001: 2S -431.308216731 Ry :2PP001: 2P* -406.200853764 Ry :2P 001: 2P -378.142932041 Ry :3S 001: 3S -90.232588755 Ry :3PP001: 3P* -79.699735708 Ry :3P 001: 3P -74.276307060 Ry :3DD001: 3D* -55.806913086 Ry :3D 001: 3D -54.650905670 Ry :4S 001: 4S -16.877879853 Ry :4PP001: 4P* -13.049790303 Ry :4P 001: 4P -11.919636990 Ry :4DD001: 4D* -5.669903628 Ry :4D 001: 4D -5.477837999 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281755211 Ry :2S 002: 2S -59.206387130 Ry :2PP002: 2P* -50.908557401 Ry :2P 002: 2P -49.991138150 Ry :3S 002: 3S -5.875006912 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.986 0.000 0.000 -455.986 :1S 003: 1S -860.107260031 Ry :2S 003: 2S -108.239908316 Ry :2PP003: 2P* -96.596440183 Ry :2P 003: 2P -93.909158231 Ry :3S 003: 3S -12.997057486 Ry :3PP003: 3P* -9.086028973 Ry :3P 003: 3P -8.716987070 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899946 0.000000 485343.550822 485746.450768 :RTO002: 2 6.074860 0.000000 15302.951060 15309.025920 :RTO003: 3 40.993424 0.000000 36570.169752 36611.163176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2510056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697754 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0334775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8032162 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2566766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700137 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0339085 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027464 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004723 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004275 :DIS : CHARGE DISTANCE ( 0.0004723 for atom 2 spin 1) 0.0003934 :BIG check (qbig,qrms,qtot) 0.157D-03 0.290D-03 0.393D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66549 DISTAN 0.0001450 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001879 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 0.7480 Expected 0.5991 Next 0.6139 All 0.7068 :INFO : Bounds 0.149D+00 0.200D+00 0.163D+00 0.149D+00 :DIRM : MEMORY 8/8 RESCALE 4.022 RED 0.748 PRED 0.599 NEXT 0.614 :INFO : DMIXM and Projections 0.149D+00 0.614D+00 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.456D-03 ANGLE= 34.2 DEGREES :DIRB : |BROYD|= 0.373D-02 |PRATT|= 0.136D-02 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.149 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2568992 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699534 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337203 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989223 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.870 0.000 0.000 123.870 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 0.000 123.870 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 123.870000000 partial forces ------- Ba122.scf0 -------- --------- :ITE591:591. 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 = 0.17850E+00 :EFG001: EFG = -8.22824 *10**21 V / m**2 V20 TOT/SRF= -7.12586 -0.04139 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11412 0.00000 0.00000 4.11412 0.00000 0.00000 0.00000 4.11412 0.00000 0.00000 4.11412 0.00000 0.00000 0.00000 -8.22824 0.00000 0.00000 -8.22824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50997E+00 :EFG002: EFG = 1.02859 *10**21 V / m**2 V20 TOT/SRF= 0.89078 -0.03024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51429 0.00000 0.00000 -0.51429 0.00000 0.00000 0.00000 -0.51429 0.00000 0.00000 -0.51429 0.00000 0.00000 0.00000 1.02859 0.00000 0.00000 1.02859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.28661 *10**21 V / m**2 V20 TOT/SRF= -0.24822 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14331 0.00000 0.00000 0.14331 0.00000 0.00000 0.00000 0.14331 0.00000 0.00000 0.14331 0.00000 0.00000 0.00000 -0.28661 0.00000 0.00000 -0.28661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.965 0.000 0.000 578.965 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108310E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033425E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859786E-03 :DEN : DENSITY INTEGRALS = -12241.282723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77919 -0.77919 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51930 -0.77919 -0.74011 v5,v5c,v5x -1.51930 -0.77919 -0.74011 :VZERY:v0,v0c,v0x -1.84213 -1.07970 -0.76243 v5,v5c,v5x -1.84213 -1.07970 -0.76243 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857884 -3.3857884 -3.3807872 -3.3807872 -3.3776234 :EIG00006: -3.3765421 -2.0032552 -2.0032519 -2.0032519 -2.0032420 :EIG00011: -2.0032420 -2.0031928 -2.0023607 -2.0023167 -2.0022337 :EIG00016: -2.0021692 -1.4603979 -0.4014827 -0.3573334 -0.3573334 :EIG00021: -0.3152273 -0.1767113 0.1963786 0.2976598 0.3110243 :EIG00026: 0.3110243 0.3509984 0.3776772 0.3776772 0.4536065 :EIG00031: 0.4573341 0.4961295 0.5168226 0.5168226 0.5400287 :EIG00036: 0.6202826 0.7189886 0.7254659 0.7254659 0.7897205 :EIG00041: 0.8523591 0.8793496 0.9018092 0.9597352 0.9597352 :EIG00046: 0.9787835 1.1287101 1.1335488 1.1335488 1.1680739 :EIG00051: 1.1897843 1.1955815 1.1963070 1.1963070 1.2328719 :EIG00056: 1.2328719 1.2871715 1.4079077 1.4079077 1.4770806 :EIG00061: 1.5351414 1.5642541 1.5781813 1.5905881 1.5905881 :EIG00066: 1.6494031 1.8968251 1.9005830 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302789 0.344760 2.00000000 :BAN00027: 27 0.318122 0.361417 2.00000000 :BAN00028: 28 0.334402 0.393545 2.00000000 :BAN00029: 29 0.367346 0.419283 2.00000000 :BAN00030: 30 0.401881 0.456670 2.00000000 :BAN00031: 31 0.411123 0.496222 2.00000000 :BAN00032: 32 0.425230 0.502694 2.00000000 :BAN00033: 33 0.448906 0.530809 1.94136635 :BAN00034: 34 0.461461 0.531557 1.86469636 :BAN00035: 35 0.478280 0.605799 0.12680648 :BAN00036: 36 0.485393 0.632764 0.06713082 :BAN00037: 37 0.560424 0.718989 0.00000000 :BAN00038: 38 0.567772 0.725466 0.00000000 :BAN00039: 39 0.688708 0.842874 0.00000000 :BAN00040: 40 0.754982 0.907552 0.00000000 :BAN00041: 41 0.839502 0.960926 0.00000000 Energy to separate low and high energystates: 0.12934 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00763 :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 = 0.60106 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072224 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9556 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4525 4.7680 -0.3747 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3056 0.1876 0.3109 0.1989 0.3786 0.0239 0.4483 :VZZ001: EFG INSIDE SPHERE 1 = -8.171675 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4336 6.1739 0.0268 2.1250 4.3085 0.0000 1.2793 1.2614 1.1835 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: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3699 0.3151 6.0975 0.4386 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.091323 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5305 1.0601 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5160 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3127 1.5729 0.3159 0.0572 0.4205 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.315759 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.447625907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2470191208 = 26.1916894737 sum_i Sigma_oo(i)*n(i)/2= 82.0307007582 *n/2= 82.0645661228 :EORB -0.708166409584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325510217 Ry :2S 001: 2S -431.308286155 Ry :2PP001: 2P* -406.200922629 Ry :2P 001: 2P -378.143001086 Ry :3S 001: 3S -90.232661135 Ry :3PP001: 3P* -79.699808005 Ry :3P 001: 3P -74.276379308 Ry :3DD001: 3D* -55.806985206 Ry :3D 001: 3D -54.650977802 Ry :4S 001: 4S -16.877940331 Ry :4PP001: 4P* -13.049849686 Ry :4P 001: 4P -11.919695158 Ry :4DD001: 4D* -5.669958560 Ry :4D 001: 4D -5.477892489 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281526565 Ry :2S 002: 2S -59.206229877 Ry :2PP002: 2P* -50.908388877 Ry :2P 002: 2P -49.990970665 Ry :3S 002: 3S -5.874984966 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.459 0.000 0.000 -455.459 :1S 003: 1S -860.107093231 Ry :2S 003: 2S -108.239759179 Ry :2PP003: 2P* -96.596287856 Ry :2P 003: 2P -93.909006330 Ry :3S 003: 3S -12.996951903 Ry :3PP003: 3P* -9.085923936 Ry :3P 003: 3P -8.716882920 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903730 0.000000 485343.552455 485746.456185 :RTO002: 2 6.075145 0.000000 15302.948030 15309.023175 :RTO003: 3 40.992179 0.000000 36570.167813 36611.159992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2510759 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335344 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2568992 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699534 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337203 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001049 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002326 :DIS : CHARGE DISTANCE ( 0.0002326 for atom 3 spin 1) 0.0001890 :BIG check (qbig,qrms,qtot) 0.775D-04 0.138D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66565 DISTAN 0.0000953 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001238 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.6580 Expected 0.6139 Next 0.5718 All 0.6586 :INFO : Bounds 0.226D+00 0.200D+00 0.175D+00 0.175D+00 :DIRM : MEMORY 8/8 RESCALE 3.897 RED 0.658 PRED 0.614 NEXT 0.572 :INFO : DMIXM and Projections 0.175D+00 0.572D+00 :DIRP : |BROYD|= 0.172D-02 |PRATT|= 0.341D-03 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.344D-02 |PRATT|= 0.105D-02 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2568560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336467 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989236 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.506 0.000 0.000 123.506 partial forces TOTAL FORCE 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 0.000 123.506 partial forces TOTAL FORCE WITH 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 123.506000000 partial forces ------- Ba122.scf0 -------- --------- :ITE592:592. 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 = 0.17847E+00 :EFG001: EFG = -8.19682 *10**21 V / m**2 V20 TOT/SRF= -7.09865 -0.04142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.09841 0.00000 0.00000 4.09841 0.00000 0.00000 0.00000 4.09841 0.00000 0.00000 4.09841 0.00000 0.00000 0.00000 -8.19682 0.00000 0.00000 -8.19682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50997E+00 :EFG002: EFG = 1.02424 *10**21 V / m**2 V20 TOT/SRF= 0.88702 -0.03028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51212 0.00000 0.00000 -0.51212 0.00000 0.00000 0.00000 -0.51212 0.00000 0.00000 -0.51212 0.00000 0.00000 0.00000 1.02424 0.00000 0.00000 1.02424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30598 *10**21 V / m**2 V20 TOT/SRF= -0.26498 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15299 0.00000 0.00000 0.15299 0.00000 0.00000 0.00000 0.15299 0.00000 0.00000 0.15299 0.00000 0.00000 0.00000 -0.30598 0.00000 0.00000 -0.30598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 580.502 0.000 0.000 580.502 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110459E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037279E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855401E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855401E-03 :DEN : DENSITY INTEGRALS = -12241.286231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77921 -0.77921 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07969 -1.07969 :VZERO:v0,v0c,v0x -1.51934 -0.77921 -0.74013 v5,v5c,v5x -1.51934 -0.77921 -0.74013 :VZERY:v0,v0c,v0x -1.84213 -1.07969 -0.76243 v5,v5c,v5x -1.84213 -1.07969 -0.76243 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857768 -3.3857768 -3.3807757 -3.3807757 -3.3776184 :EIG00006: -3.3765372 -2.0031939 -2.0031822 -2.0031822 -2.0031723 :EIG00011: -2.0031723 -2.0031315 -2.0022992 -2.0022433 -2.0021721 :EIG00016: -2.0020959 -1.4604204 -0.4014922 -0.3573559 -0.3573559 :EIG00021: -0.3152014 -0.1766879 0.1964009 0.2976763 0.3110369 :EIG00026: 0.3110369 0.3510116 0.3776941 0.3776941 0.4536171 :EIG00031: 0.4573422 0.4961390 0.5168318 0.5168318 0.5400417 :EIG00036: 0.6202684 0.7190179 0.7254825 0.7254825 0.7897337 :EIG00041: 0.8523568 0.8793552 0.9018216 0.9597330 0.9597330 :EIG00046: 0.9787714 1.1287151 1.1335317 1.1335317 1.1680554 :EIG00051: 1.1897705 1.1955690 1.1962917 1.1962917 1.2328897 :EIG00056: 1.2328897 1.2871915 1.4079085 1.4079085 1.4770895 :EIG00061: 1.5351386 1.5642586 1.5781929 1.5905860 1.5905860 :EIG00066: 1.6493990 1.8968488 1.9005970 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302802 0.344777 2.00000000 :BAN00027: 27 0.318136 0.361433 2.00000000 :BAN00028: 28 0.334417 0.393554 2.00000000 :BAN00029: 29 0.367362 0.419295 2.00000000 :BAN00030: 30 0.401893 0.456678 2.00000000 :BAN00031: 31 0.411132 0.496232 2.00000000 :BAN00032: 32 0.425246 0.502706 2.00000000 :BAN00033: 33 0.448916 0.530819 1.94137683 :BAN00034: 34 0.461470 0.531568 1.86467655 :BAN00035: 35 0.478288 0.605806 0.12682130 :BAN00036: 36 0.485402 0.632775 0.06712531 :BAN00037: 37 0.560434 0.719018 0.00000000 :BAN00038: 38 0.567783 0.725483 0.00000000 :BAN00039: 39 0.688699 0.842880 0.00000000 :BAN00040: 40 0.754981 0.907544 0.00000000 :BAN00041: 41 0.839498 0.960930 0.00000000 Energy to separate low and high energystates: 0.12936 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00765 :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 = 0.60107 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4525 4.7681 -0.3747 0.0053 -0.2483 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3056 0.1876 0.3109 0.1990 0.3786 0.0239 0.4483 :VZZ001: EFG INSIDE SPHERE 1 = -8.167596 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4336 6.1740 0.0268 2.1250 4.3085 0.0000 1.2793 1.2614 1.1835 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: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3699 0.3151 6.0975 0.4386 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.089393 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803811 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5305 1.0601 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5160 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3127 1.5728 0.3159 0.0572 0.4205 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.312498 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.445888692 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2470191208 = 26.1916894737 sum_i Sigma_oo(i)*n(i)/2= 82.0307007582 *n/2= 82.0645661228 :EORB -0.708166409584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325562324 Ry :2S 001: 2S -431.308338493 Ry :2PP001: 2P* -406.200975197 Ry :2P 001: 2P -378.143053584 Ry :3S 001: 3S -90.232707005 Ry :3PP001: 3P* -79.699854204 Ry :3P 001: 3P -74.276425084 Ry :3DD001: 3D* -55.807032199 Ry :3D 001: 3D -54.651024657 Ry :4S 001: 4S -16.877971712 Ry :4PP001: 4P* -13.049880420 Ry :4P 001: 4P -11.919725053 Ry :4DD001: 4D* -5.669987095 Ry :4D 001: 4D -5.477920794 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281453557 Ry :2S 002: 2S -59.206194787 Ry :2PP002: 2P* -50.908348294 Ry :2P 002: 2P -49.990930582 Ry :3S 002: 3S -5.874975291 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.392 0.000 0.000 -456.392 :1S 003: 1S -860.107010569 Ry :2S 003: 2S -108.239680549 Ry :2PP003: 2P* -96.596208599 Ry :2P 003: 2P -93.908927159 Ry :3S 003: 3S -12.996882983 Ry :3PP003: 3P* -9.085855198 Ry :3P 003: 3P -8.716814424 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905031 0.000000 485343.554790 485746.459821 :RTO002: 2 6.075122 0.000000 15302.947083 15309.022204 :RTO003: 3 40.991195 0.000000 36570.166812 36611.158007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2511322 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335707 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2568560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336467 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000640 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001549 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000579 :DIS : CHARGE DISTANCE ( 0.0001549 for atom 2 spin 1) 0.0000979 :BIG check (qbig,qrms,qtot) 0.516D-04 0.767D-04 0.979D-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 15.66652 DISTAN 0.0000429 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000711 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.5160 Expected 0.5718 Next 0.5284 All 0.5629 :INFO : Bounds 0.311D+00 0.200D+00 0.189D+00 0.189D+00 :DIRM : MEMORY 8/8 RESCALE 3.842 RED 0.516 PRED 0.572 NEXT 0.528 :INFO : DMIXM and Projections 0.189D+00 0.528D+00 :DIRP : |BROYD|= 0.432D-03 |PRATT|= 0.164D-03 ANGLE= 43.1 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.636D-03 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2568854 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699346 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989246 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.110 0.000 0.000 124.110 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 0.000 124.110 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 124.110000000 partial forces ------- Ba122.scf0 -------- --------- :ITE593:593. 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 = 0.17846E+00 :EFG001: EFG = -8.19824 *10**21 V / m**2 V20 TOT/SRF= -7.09989 -0.04145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.09912 0.00000 0.00000 4.09912 0.00000 0.00000 0.00000 4.09912 0.00000 0.00000 4.09912 0.00000 0.00000 0.00000 -8.19824 0.00000 0.00000 -8.19824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50998E+00 :EFG002: EFG = 1.02673 *10**21 V / m**2 V20 TOT/SRF= 0.88917 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51336 0.00000 0.00000 -0.51336 0.00000 0.00000 0.00000 -0.51336 0.00000 0.00000 -0.51336 0.00000 0.00000 0.00000 1.02673 0.00000 0.00000 1.02673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.31734 *10**21 V / m**2 V20 TOT/SRF= -0.27483 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15867 0.00000 0.00000 0.15867 0.00000 0.00000 0.00000 0.15867 0.00000 0.00000 0.15867 0.00000 0.00000 0.00000 -0.31734 0.00000 0.00000 -0.31734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 580.285 0.000 0.000 580.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111122E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038456E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853122E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853122E-03 :DEN : DENSITY INTEGRALS = -12241.285359 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77924 -0.77924 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77924 -0.74013 v5,v5c,v5x -1.51936 -0.77924 -0.74013 :VZERY:v0,v0c,v0x -1.84213 -1.07970 -0.76243 v5,v5c,v5x -1.84213 -1.07970 -0.76243 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857876 -3.3857876 -3.3807865 -3.3807865 -3.3776372 :EIG00006: -3.3765560 -2.0031876 -2.0031735 -2.0031735 -2.0031637 :EIG00011: -2.0031637 -2.0031252 -2.0022930 -2.0022336 -2.0021659 :EIG00016: -2.0020862 -1.4604388 -0.4015017 -0.3573751 -0.3573751 :EIG00021: -0.3151921 -0.1766816 0.1964012 0.2976761 0.3110356 :EIG00026: 0.3110356 0.3510097 0.3776972 0.3776972 0.4536081 :EIG00031: 0.4573325 0.4961308 0.5168270 0.5168270 0.5400361 :EIG00036: 0.6202576 0.7190205 0.7254800 0.7254800 0.7897371 :EIG00041: 0.8523498 0.8793536 0.9018221 0.9597277 0.9597277 :EIG00046: 0.9787564 1.1287166 1.1335155 1.1335155 1.1680395 :EIG00051: 1.1897577 1.1955550 1.1962788 1.1962788 1.2328918 :EIG00056: 1.2328918 1.2871901 1.4079044 1.4079044 1.4770912 :EIG00061: 1.5351354 1.5642617 1.5781978 1.5905791 1.5905791 :EIG00066: 1.6493921 1.8968520 1.9005976 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302801 0.344782 2.00000000 :BAN00027: 27 0.318135 0.361435 2.00000000 :BAN00028: 28 0.334418 0.393551 2.00000000 :BAN00029: 29 0.367364 0.419290 2.00000000 :BAN00030: 30 0.401891 0.456669 2.00000000 :BAN00031: 31 0.411129 0.496224 2.00000000 :BAN00032: 32 0.425241 0.502704 2.00000000 :BAN00033: 33 0.448907 0.530816 1.94137961 :BAN00034: 34 0.461461 0.531565 1.86468258 :BAN00035: 35 0.478278 0.605800 0.12682383 :BAN00036: 36 0.485395 0.632770 0.06711397 :BAN00037: 37 0.560426 0.719020 0.00000000 :BAN00038: 38 0.567776 0.725480 0.00000000 :BAN00039: 39 0.688689 0.842877 0.00000000 :BAN00040: 40 0.754973 0.907534 0.00000000 :BAN00041: 41 0.839489 0.960924 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00764 :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 = 0.60107 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3056 0.1876 0.3109 0.1990 0.3786 0.0239 0.4483 :VZZ001: EFG INSIDE SPHERE 1 = -8.167944 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4336 6.1741 0.0268 2.1250 4.3085 0.0000 1.2794 1.2614 1.1835 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: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3699 0.3151 6.0976 0.4386 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.086897 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803765 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5160 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3127 1.5728 0.3159 0.0572 0.4205 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.311997 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.446048446 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2470191208 = 26.1916894737 sum_i Sigma_oo(i)*n(i)/2= 82.0307007582 *n/2= 82.0645661228 :EORB -0.708166409584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325561684 Ry :2S 001: 2S -431.308341895 Ry :2PP001: 2P* -406.200977675 Ry :2P 001: 2P -378.143056373 Ry :3S 001: 3S -90.232718396 Ry :3PP001: 3P* -79.699865214 Ry :3P 001: 3P -74.276436467 Ry :3DD001: 3D* -55.807042531 Ry :3D 001: 3D -54.651035124 Ry :4S 001: 4S -16.877989736 Ry :4PP001: 4P* -13.049898548 Ry :4P 001: 4P -11.919743374 Ry :4DD001: 4D* -5.670005650 Ry :4D 001: 4D -5.477939399 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281463551 Ry :2S 002: 2S -59.206212658 Ry :2PP002: 2P* -50.908365214 Ry :2P 002: 2P -49.990947584 Ry :3S 002: 3S -5.874989944 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.275 0.000 0.000 -456.275 :1S 003: 1S -860.107006885 Ry :2S 003: 2S -108.239677206 Ry :2PP003: 2P* -96.596205296 Ry :2P 003: 2P -93.908923848 Ry :3S 003: 3S -12.996875516 Ry :3PP003: 3P* -9.085847623 Ry :3P 003: 3P -8.716806738 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905706 0.000000 485343.553179 485746.458886 :RTO002: 2 6.075069 0.000000 15302.947157 15309.022226 :RTO003: 3 40.990929 0.000000 36570.166866 36611.157795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2510453 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699081 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336508 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029567 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2568854 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699346 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000166 :DIS : CHARGE DISTANCE ( 0.0001344 for atom 2 spin 1) 0.0000695 :BIG check (qbig,qrms,qtot) 0.448D-04 0.623D-04 0.695D-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 15.66651 DISTAN 0.0000304 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000448 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.6708 Expected 0.5284 Next 0.3364 All 0.6359 :INFO : Bounds 0.298D+00 0.200D+00 0.297D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.763 RED 0.671 PRED 0.528 NEXT 0.336 :INFO : DMIXM and Projections 0.200D+00 0.336D+00 :DIRP : |BROYD|= 0.497D-03 |PRATT|= 0.120D-03 ANGLE= 8.9 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.427D-03 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699124 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335930 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989266 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.010 0.000 0.000 124.010 partial forces TOTAL FORCE 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 0.000 124.010 partial forces TOTAL FORCE WITH 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 124.010000000 partial forces ------- Ba122.scf0 -------- --------- :ITE594:594. 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 = 0.17845E+00 :EFG001: EFG = -8.21004 *10**21 V / m**2 V20 TOT/SRF= -7.11010 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10502 0.00000 0.00000 4.10502 0.00000 0.00000 0.00000 4.10502 0.00000 0.00000 4.10502 0.00000 0.00000 0.00000 -8.21004 0.00000 0.00000 -8.21004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02982 *10**21 V / m**2 V20 TOT/SRF= 0.89185 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51491 0.00000 0.00000 -0.51491 0.00000 0.00000 0.00000 -0.51491 0.00000 0.00000 -0.51491 0.00000 0.00000 0.00000 1.02982 0.00000 0.00000 1.02982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32266 *10**21 V / m**2 V20 TOT/SRF= -0.27943 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16133 0.00000 0.00000 0.16133 0.00000 0.00000 0.00000 0.16133 0.00000 0.00000 0.16133 0.00000 0.00000 0.00000 -0.32266 0.00000 0.00000 -0.32266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.525 0.000 0.000 579.525 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111113E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111113E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037862E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037862E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851716E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851716E-03 :DEN : DENSITY INTEGRALS = -12241.285489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07971 -1.07971 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84213 -1.07971 -0.76242 v5,v5c,v5x -1.84213 -1.07971 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857930 -3.3857930 -3.3807919 -3.3807919 -3.3776460 :EIG00006: -3.3765648 -2.0031837 -2.0031706 -2.0031706 -2.0031607 :EIG00011: -2.0031607 -2.0031213 -2.0022892 -2.0022310 -2.0021621 :EIG00016: -2.0020836 -1.4604539 -0.4015103 -0.3573891 -0.3573891 :EIG00021: -0.3151890 -0.1766802 0.1963957 0.2976718 0.3110345 :EIG00026: 0.3110345 0.3510065 0.3776982 0.3776982 0.4536021 :EIG00031: 0.4573277 0.4961246 0.5168242 0.5168242 0.5400333 :EIG00036: 0.6202547 0.7190169 0.7254792 0.7254792 0.7897372 :EIG00041: 0.8523451 0.8793527 0.9018200 0.9597224 0.9597224 :EIG00046: 0.9787466 1.1287185 1.1335023 1.1335023 1.1680254 :EIG00051: 1.1897448 1.1955402 1.1962658 1.1962658 1.2328898 :EIG00056: 1.2328898 1.2871854 1.4078966 1.4078966 1.4770902 :EIG00061: 1.5351318 1.5642632 1.5782024 1.5905714 1.5905714 :EIG00066: 1.6493852 1.8968461 1.9005910 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302800 0.344784 2.00000000 :BAN00027: 27 0.318134 0.361435 2.00000000 :BAN00028: 28 0.334417 0.393548 2.00000000 :BAN00029: 29 0.367364 0.419287 2.00000000 :BAN00030: 30 0.401887 0.456664 2.00000000 :BAN00031: 31 0.411126 0.496218 2.00000000 :BAN00032: 32 0.425236 0.502700 2.00000000 :BAN00033: 33 0.448900 0.530814 1.94137861 :BAN00034: 34 0.461455 0.531563 1.86468875 :BAN00035: 35 0.478272 0.605796 0.12682208 :BAN00036: 36 0.485391 0.632767 0.06711056 :BAN00037: 37 0.560422 0.719017 0.00000000 :BAN00038: 38 0.567772 0.725479 0.00000000 :BAN00039: 39 0.688684 0.842874 0.00000000 :BAN00040: 40 0.754967 0.907529 0.00000000 :BAN00041: 41 0.839484 0.960919 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00764 :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 = 0.60106 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3056 0.1876 0.3109 0.1990 0.3786 0.0239 0.4483 :VZZ001: EFG INSIDE SPHERE 1 = -8.169580 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4336 6.1741 0.0268 2.1250 4.3085 0.0000 1.2794 1.2614 1.1835 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: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3699 0.3151 6.0977 0.4386 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.085865 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803741 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5160 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3127 1.5727 0.3159 0.0572 0.4205 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.312824 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.446222695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2470191208 = 26.1916894737 sum_i Sigma_oo(i)*n(i)/2= 82.0307007582 *n/2= 82.0645661228 :EORB -0.708166409584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325549607 Ry :2S 001: 2S -431.308334790 Ry :2PP001: 2P* -406.200969278 Ry :2P 001: 2P -378.143048404 Ry :3S 001: 3S -90.232724232 Ry :3PP001: 3P* -79.699870436 Ry :3P 001: 3P -74.276442317 Ry :3DD001: 3D* -55.807046551 Ry :3D 001: 3D -54.651039370 Ry :4S 001: 4S -16.878007938 Ry :4PP001: 4P* -13.049916966 Ry :4P 001: 4P -11.919762184 Ry :4DD001: 4D* -5.670024748 Ry :4D 001: 4D -5.477958580 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281434462 Ry :2S 002: 2S -59.206194333 Ry :2PP002: 2P* -50.908345286 Ry :2P 002: 2P -49.990927801 Ry :3S 002: 3S -5.874996467 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.828 0.000 0.000 -455.828 :1S 003: 1S -860.106994813 Ry :2S 003: 2S -108.239669288 Ry :2PP003: 2P* -96.596196673 Ry :2P 003: 2P -93.908915317 Ry :3S 003: 3S -12.996872428 Ry :3PP003: 3P* -9.085844478 Ry :3P 003: 3P -8.716803631 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906738 0.000000 485343.550511 485746.457249 :RTO002: 2 6.075103 0.000000 15302.946779 15309.021882 :RTO003: 3 40.990814 0.000000 36570.166840 36611.157654 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2509962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336928 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029326 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699124 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335930 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000166 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000932 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000340 :DIS : CHARGE DISTANCE ( 0.0000932 for atom 2 spin 1) 0.0000542 :BIG check (qbig,qrms,qtot) 0.311D-04 0.447D-04 0.542D-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 15.66610 DISTAN 0.0000096 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000233 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.4301 Expected 0.3364 Next 0.1977 All 0.5058 :INFO : Bounds 0.395D+00 0.200D+00 0.506D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.773 RED 0.430 PRED 0.336 NEXT 0.198 :INFO : DMIXM and Projections 0.200D+00 0.198D+00 :DIRP : |BROYD|= 0.136D-03 |PRATT|= 0.382D-04 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.216D-03 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989276 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.697 0.000 0.000 123.697 partial forces TOTAL FORCE 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 0.000 123.697 partial forces TOTAL FORCE WITH 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 123.697000000 partial forces ------- Ba122.scf0 -------- --------- :ITE595:595. 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 = 0.17845E+00 :EFG001: EFG = -8.21483 *10**21 V / m**2 V20 TOT/SRF= -7.11425 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10741 0.00000 0.00000 4.10741 0.00000 0.00000 0.00000 4.10741 0.00000 0.00000 4.10741 0.00000 0.00000 0.00000 -8.21483 0.00000 0.00000 -8.21483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.03008 *10**21 V / m**2 V20 TOT/SRF= 0.89208 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51504 0.00000 0.00000 -0.51504 0.00000 0.00000 0.00000 -0.51504 0.00000 0.00000 -0.51504 0.00000 0.00000 0.00000 1.03008 0.00000 0.00000 1.03008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32539 *10**21 V / m**2 V20 TOT/SRF= -0.28179 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16269 0.00000 0.00000 0.16269 0.00000 0.00000 0.00000 0.16269 0.00000 0.00000 0.16269 0.00000 0.00000 0.00000 -0.32539 0.00000 0.00000 -0.32539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.910 0.000 0.000 579.910 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111225E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038195E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038195E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851622E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851622E-03 :DEN : DENSITY INTEGRALS = -12241.286199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84213 -1.07970 -0.76242 v5,v5c,v5x -1.84213 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857796 -3.3857796 -3.3807785 -3.3807785 -3.3776304 :EIG00006: -3.3765492 -2.0031884 -2.0031741 -2.0031741 -2.0031642 :EIG00011: -2.0031642 -2.0031260 -2.0022940 -2.0022341 -2.0021669 :EIG00016: -2.0020867 -1.4604506 -0.4015091 -0.3573861 -0.3573861 :EIG00021: -0.3151921 -0.1766828 0.1963984 0.2976762 0.3110397 :EIG00026: 0.3110397 0.3510149 0.3776997 0.3776997 0.4536114 :EIG00031: 0.4573380 0.4961354 0.5168317 0.5168317 0.5400449 :EIG00036: 0.6202567 0.7190189 0.7254831 0.7254831 0.7897353 :EIG00041: 0.8523475 0.8793551 0.9018218 0.9597227 0.9597227 :EIG00046: 0.9787490 1.1287188 1.1335067 1.1335067 1.1680287 :EIG00051: 1.1897482 1.1955440 1.1962685 1.1962685 1.2328894 :EIG00056: 1.2328894 1.2871889 1.4078981 1.4078981 1.4770895 :EIG00061: 1.5351328 1.5642621 1.5782032 1.5905752 1.5905752 :EIG00066: 1.6493879 1.8968431 1.9005908 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302805 0.344783 2.00000000 :BAN00027: 27 0.318139 0.361437 2.00000000 :BAN00028: 28 0.334422 0.393554 2.00000000 :BAN00029: 29 0.367367 0.419296 2.00000000 :BAN00030: 30 0.401893 0.456674 2.00000000 :BAN00031: 31 0.411133 0.496228 2.00000000 :BAN00032: 32 0.425244 0.502703 2.00000000 :BAN00033: 33 0.448911 0.530820 1.94137128 :BAN00034: 34 0.461466 0.531569 1.86468318 :BAN00035: 35 0.478284 0.605801 0.12682468 :BAN00036: 36 0.485400 0.632771 0.06712087 :BAN00037: 37 0.560433 0.719019 0.00000000 :BAN00038: 38 0.567782 0.725483 0.00000000 :BAN00039: 39 0.688687 0.842875 0.00000000 :BAN00040: 40 0.754970 0.907532 0.00000000 :BAN00041: 41 0.839486 0.960920 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00765 :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 = 0.60107 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072324 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3056 0.1876 0.3109 0.1990 0.3786 0.0239 0.4483 :VZZ001: EFG INSIDE SPHERE 1 = -8.169446 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034490 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4336 6.1740 0.0268 2.1250 4.3085 0.0000 1.2794 1.2614 1.1834 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: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3699 0.3151 6.0976 0.4386 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.086684 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803773 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5305 1.0601 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3127 1.5728 0.3159 0.0572 0.4205 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.312664 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.445981975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2470191208 = 26.1916894737 sum_i Sigma_oo(i)*n(i)/2= 82.0307007582 *n/2= 82.0645661228 :EORB -0.708166409584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325549446 Ry :2S 001: 2S -431.308333215 Ry :2PP001: 2P* -406.200968033 Ry :2P 001: 2P -378.143047048 Ry :3S 001: 3S -90.232719810 Ry :3PP001: 3P* -79.699866144 Ry :3P 001: 3P -74.276437904 Ry :3DD001: 3D* -55.807042502 Ry :3D 001: 3D -54.651035275 Ry :4S 001: 4S -16.878002030 Ry :4PP001: 4P* -13.049911091 Ry :4P 001: 4P -11.919756319 Ry :4DD001: 4D* -5.670019018 Ry :4D 001: 4D -5.477952862 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281418963 Ry :2S 002: 2S -59.206176862 Ry :2PP002: 2P* -50.908328045 Ry :2P 002: 2P -49.990910540 Ry :3S 002: 3S -5.874981744 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.055 0.000 0.000 -456.055 :1S 003: 1S -860.106996558 Ry :2S 003: 2S -108.239671237 Ry :2PP003: 2P* -96.596198541 Ry :2P 003: 2P -93.908917196 Ry :3S 003: 3S -12.996876294 Ry :3PP003: 3P* -9.085848361 Ry :3P 003: 3P -8.716807551 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906531 0.000000 485343.550948 485746.457479 :RTO002: 2 6.075093 0.000000 15302.946706 15309.021800 :RTO003: 3 40.990936 0.000000 36570.166819 36611.157755 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2511010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000130 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000052 :DIS : CHARGE DISTANCE ( 0.0000130 for atom 2 spin 1) 0.0000095 :BIG check (qbig,qrms,qtot) 0.434D-05 0.716D-05 0.948D-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 15.66609 DISTAN 0.0000057 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000114 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.5446 Expected 0.1977 Next 0.2671 All 0.4915 :INFO : Bounds 0.400D+00 0.200D+00 0.374D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.752 RED 0.545 PRED 0.198 NEXT 0.267 :INFO : DMIXM and Projections 0.200D+00 0.267D+00 :DIRP : |BROYD|= 0.283D-04 |PRATT|= 0.226D-04 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.106D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569246 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336178 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989256 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.855 0.000 0.000 123.855 partial forces TOTAL FORCE 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 0.000 123.855 partial forces TOTAL FORCE WITH 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 123.855000000 partial forces ------- Ba122.scf0 -------- --------- :ITE596:596. 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 = 0.17845E+00 :EFG001: EFG = -8.21459 *10**21 V / m**2 V20 TOT/SRF= -7.11404 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10729 0.00000 0.00000 4.10729 0.00000 0.00000 0.00000 4.10729 0.00000 0.00000 4.10729 0.00000 0.00000 0.00000 -8.21459 0.00000 0.00000 -8.21459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02948 *10**21 V / m**2 V20 TOT/SRF= 0.89156 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51474 0.00000 0.00000 -0.51474 0.00000 0.00000 0.00000 -0.51474 0.00000 0.00000 -0.51474 0.00000 0.00000 0.00000 1.02948 0.00000 0.00000 1.02948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32579 *10**21 V / m**2 V20 TOT/SRF= -0.28214 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16290 0.00000 0.00000 0.16290 0.00000 0.00000 0.00000 0.16290 0.00000 0.00000 0.16290 0.00000 0.00000 0.00000 -0.32579 0.00000 0.00000 -0.32579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.888 0.000 0.000 579.888 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111273E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111273E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038257E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851473E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851473E-03 :DEN : DENSITY INTEGRALS = -12241.286148 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84212 -1.07970 -0.76242 v5,v5c,v5x -1.84212 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857799 -3.3857799 -3.3807787 -3.3807787 -3.3776293 :EIG00006: -3.3765480 -2.0031897 -2.0031751 -2.0031751 -2.0031653 :EIG00011: -2.0031653 -2.0031273 -2.0022952 -2.0022351 -2.0021681 :EIG00016: -2.0020877 -1.4604490 -0.4015081 -0.3573848 -0.3573848 :EIG00021: -0.3151924 -0.1766829 0.1963984 0.2976760 0.3110399 :EIG00026: 0.3110399 0.3510148 0.3776997 0.3776997 0.4536121 :EIG00031: 0.4573388 0.4961350 0.5168320 0.5168320 0.5400446 :EIG00036: 0.6202572 0.7190186 0.7254830 0.7254830 0.7897354 :EIG00041: 0.8523480 0.8793555 0.9018217 0.9597232 0.9597232 :EIG00046: 0.9787498 1.1287191 1.1335080 1.1335080 1.1680302 :EIG00051: 1.1897496 1.1955455 1.1962700 1.1962700 1.2328893 :EIG00056: 1.2328893 1.2871890 1.4078989 1.4078989 1.4770898 :EIG00061: 1.5351332 1.5642623 1.5782030 1.5905759 1.5905759 :EIG00066: 1.6493887 1.8968435 1.9005910 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302805 0.344783 2.00000000 :BAN00027: 27 0.318139 0.361437 2.00000000 :BAN00028: 28 0.334422 0.393555 2.00000000 :BAN00029: 29 0.367367 0.419296 2.00000000 :BAN00030: 30 0.401893 0.456675 2.00000000 :BAN00031: 31 0.411133 0.496228 2.00000000 :BAN00032: 32 0.425244 0.502703 2.00000000 :BAN00033: 33 0.448911 0.530821 1.94137093 :BAN00034: 34 0.461467 0.531570 1.86468138 :BAN00035: 35 0.478285 0.605801 0.12682526 :BAN00036: 36 0.485400 0.632771 0.06712243 :BAN00037: 37 0.560433 0.719019 0.00000000 :BAN00038: 38 0.567782 0.725483 0.00000000 :BAN00039: 39 0.688687 0.842876 0.00000000 :BAN00040: 40 0.754970 0.907532 0.00000000 :BAN00041: 41 0.839487 0.960920 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00765 :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 = 0.60107 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072322 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3056 0.1876 0.3109 0.1990 0.3786 0.0239 0.4483 :VZZ001: EFG INSIDE SPHERE 1 = -8.169417 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4336 6.1740 0.0268 2.1250 4.3085 0.0000 1.2794 1.2614 1.1834 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: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3699 0.3151 6.0976 0.4386 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.087104 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803776 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5305 1.0601 0.0000 2.0041 2.0046 2.0036 4.0046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3127 1.5728 0.3159 0.0572 0.4205 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.312620 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.445988970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2470191208 = 26.1916894737 sum_i Sigma_oo(i)*n(i)/2= 82.0307007582 *n/2= 82.0645661228 :EORB -0.708166409584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325550644 Ry :2S 001: 2S -431.308333861 Ry :2PP001: 2P* -406.200968810 Ry :2P 001: 2P -378.143047781 Ry :3S 001: 3S -90.232719211 Ry :3PP001: 3P* -79.699865605 Ry :3P 001: 3P -74.276437305 Ry :3DD001: 3D* -55.807042074 Ry :3D 001: 3D -54.651034826 Ry :4S 001: 4S -16.878000247 Ry :4PP001: 4P* -13.049909284 Ry :4P 001: 4P -11.919754471 Ry :4DD001: 4D* -5.670017126 Ry :4D 001: 4D -5.477950960 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281421175 Ry :2S 002: 2S -59.206177927 Ry :2PP002: 2P* -50.908329253 Ry :2P 002: 2P -49.990911736 Ry :3S 002: 3S -5.874981514 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.040 0.000 0.000 -456.040 :1S 003: 1S -860.106998461 Ry :2S 003: 2S -108.239672793 Ry :2PP003: 2P* -96.596200153 Ry :2P 003: 2P -93.908918800 Ry :3S 003: 3S -12.996877438 Ry :3PP003: 3P* -9.085849501 Ry :3P 003: 3P -8.716808685 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906409 0.000000 485343.551217 485746.457626 :RTO002: 2 6.075088 0.000000 15302.946733 15309.021821 :RTO003: 3 40.990956 0.000000 36570.166825 36611.157781 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2511029 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336014 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336178 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029578 :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 = 0.0000121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0000121 for atom 2 spin 1) 0.0000093 :BIG check (qbig,qrms,qtot) 0.405D-05 0.682D-05 0.932D-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 15.66610 DISTAN 0.0000051 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0000095 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.8670 Expected 0.2671 Next 0.1742 All 0.8426 :INFO : Bounds 0.237D+00 0.200D+00 0.574D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.720 RED 0.867 PRED 0.267 NEXT 0.174 :INFO : DMIXM and Projections 0.200D+00 0.174D+00 :DIRP : |BROYD|= 0.499D-04 |PRATT|= 0.200D-04 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.204D-03 |PRATT|= 0.893D-04 ANGLE= 17.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989255 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.848 0.000 0.000 123.848 partial forces TOTAL FORCE 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 0.000 123.848 partial forces TOTAL FORCE WITH 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 123.848000000 partial forces ------- Ba122.scf0 -------- --------- :ITE597:597. 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 = 0.17845E+00 :EFG001: EFG = -8.21437 *10**21 V / m**2 V20 TOT/SRF= -7.11386 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10719 0.00000 0.00000 4.10719 0.00000 0.00000 0.00000 4.10719 0.00000 0.00000 4.10719 0.00000 0.00000 0.00000 -8.21437 0.00000 0.00000 -8.21437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02869 *10**21 V / m**2 V20 TOT/SRF= 0.89087 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51434 0.00000 0.00000 -0.51434 0.00000 0.00000 0.00000 -0.51434 0.00000 0.00000 -0.51434 0.00000 0.00000 0.00000 1.02869 0.00000 0.00000 1.02869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32584 *10**21 V / m**2 V20 TOT/SRF= -0.28218 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16292 0.00000 0.00000 0.16292 0.00000 0.00000 0.00000 0.16292 0.00000 0.00000 0.16292 0.00000 0.00000 0.00000 -0.32584 0.00000 0.00000 -0.32584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.752 0.000 0.000 579.752 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111309E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111309E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038174E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851241E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851241E-03 :DEN : DENSITY INTEGRALS = -12241.286082 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84213 -1.07970 -0.76242 v5,v5c,v5x -1.84213 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857818 -3.3857818 -3.3807806 -3.3807806 -3.3776295 :EIG00006: -3.3765483 -2.0031891 -2.0031747 -2.0031747 -2.0031648 :EIG00011: -2.0031648 -2.0031267 -2.0022946 -2.0022346 -2.0021676 :EIG00016: -2.0020872 -1.4604482 -0.4015074 -0.3573841 -0.3573841 :EIG00021: -0.3151921 -0.1766825 0.1963980 0.2976752 0.3110396 :EIG00026: 0.3110396 0.3510135 0.3776997 0.3776997 0.4536117 :EIG00031: 0.4573386 0.4961331 0.5168316 0.5168316 0.5400430 :EIG00036: 0.6202577 0.7190181 0.7254826 0.7254826 0.7897359 :EIG00041: 0.8523482 0.8793559 0.9018214 0.9597237 0.9597237 :EIG00046: 0.9787501 1.1287196 1.1335083 1.1335083 1.1680307 :EIG00051: 1.1897501 1.1955458 1.1962705 1.1962705 1.2328894 :EIG00056: 1.2328894 1.2871885 1.4078992 1.4078992 1.4770905 :EIG00061: 1.5351335 1.5642628 1.5782031 1.5905759 1.5905759 :EIG00066: 1.6493891 1.8968438 1.9005908 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302805 0.344783 2.00000000 :BAN00027: 27 0.318139 0.361437 2.00000000 :BAN00028: 28 0.334421 0.393554 2.00000000 :BAN00029: 29 0.367367 0.419295 2.00000000 :BAN00030: 30 0.401892 0.456675 2.00000000 :BAN00031: 31 0.411133 0.496226 2.00000000 :BAN00032: 32 0.425243 0.502703 2.00000000 :BAN00033: 33 0.448910 0.530820 1.94137138 :BAN00034: 34 0.461466 0.531569 1.86467968 :BAN00035: 35 0.478284 0.605801 0.12682563 :BAN00036: 36 0.485399 0.632771 0.06712332 :BAN00037: 37 0.560432 0.719018 0.00000000 :BAN00038: 38 0.567782 0.725483 0.00000000 :BAN00039: 39 0.688687 0.842876 0.00000000 :BAN00040: 40 0.754970 0.907533 0.00000000 :BAN00041: 41 0.839487 0.960921 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00764 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071524 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2037 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0254 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1875 0.3108 0.1984 0.3779 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.216626 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037480 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4332 6.1773 0.0268 2.1248 4.3084 0.0000 1.2817 1.2650 1.1806 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2814 0.3695 0.3148 6.1009 0.4385 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.052643 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3123 1.5721 0.3157 0.0572 0.4203 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.304575 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.449058551 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2993858463 = 26.1981981471 sum_i Sigma_oo(i)*n(i)/2= 82.0715050103 *n/2= 82.077673478 :EORB -0.702395388084 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325553302 Ry :2S 001: 2S -431.308336040 Ry :2PP001: 2P* -406.200971089 Ry :2P 001: 2P -378.143050025 Ry :3S 001: 3S -90.232720475 Ry :3PP001: 3P* -79.699866914 Ry :3P 001: 3P -74.276438566 Ry :3DD001: 3D* -55.807043462 Ry :3D 001: 3D -54.651036197 Ry :4S 001: 4S -16.878000387 Ry :4PP001: 4P* -13.049909381 Ry :4P 001: 4P -11.919754511 Ry :4DD001: 4D* -5.670017051 Ry :4D 001: 4D -5.477950868 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281422954 Ry :2S 002: 2S -59.206178981 Ry :2PP002: 2P* -50.908330370 Ry :2P 002: 2P -49.990912848 Ry :3S 002: 3S -5.874982894 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.958 0.000 0.000 -455.958 :1S 003: 1S -860.106997810 Ry :2S 003: 2S -108.239672109 Ry :2PP003: 2P* -96.596199469 Ry :2P 003: 2P -93.908918116 Ry :3S 003: 3S -12.996876917 Ry :3PP003: 3P* -9.085848984 Ry :3P 003: 3P -8.716808173 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.888190 0.000000 485343.551465 485746.439655 :RTO002: 2 6.075602 0.000000 15302.946739 15309.022341 :RTO003: 3 40.989341 0.000000 36570.166814 36611.156155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2472934 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691292 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0365948 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006497 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021523 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006259 :DIS : CHARGE DISTANCE ( 0.0021523 for atom 2 spin 1) 0.0012412 :BIG check (qbig,qrms,qtot) 0.717D-03 0.102D-02 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66609 DISTAN 0.0001918 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0005183 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 46.6384 Expected 0.1742 Next 0.0142 All 53.5771 :INFO : Bounds 0.100D+00 0.200D+00 0.703D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.832 RED 46.638 PRED 0.174 NEXT 0.014 :INFO : DMIXM and Projections 0.100D+00 0.142D-01 :DIRP : |BROYD|= 0.817D-04 |PRATT|= 0.386D-03 ANGLE= 107.2 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.240D-02 ANGLE= 117.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699183 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336015 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986543 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.794 0.000 0.000 123.794 partial forces TOTAL FORCE 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 0.000 123.794 partial forces TOTAL FORCE WITH 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 123.794000000 partial forces ------- Ba122.scf0 -------- --------- :ITE598:598. 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 = 0.17845E+00 :EFG001: EFG = -8.21219 *10**21 V / m**2 V20 TOT/SRF= -7.11197 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10610 0.00000 0.00000 4.10610 0.00000 0.00000 0.00000 4.10610 0.00000 0.00000 4.10610 0.00000 0.00000 0.00000 -8.21219 0.00000 0.00000 -8.21219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02924 *10**21 V / m**2 V20 TOT/SRF= 0.89135 -0.03032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51462 0.00000 0.00000 -0.51462 0.00000 0.00000 0.00000 -0.51462 0.00000 0.00000 -0.51462 0.00000 0.00000 0.00000 1.02924 0.00000 0.00000 1.02924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32610 *10**21 V / m**2 V20 TOT/SRF= -0.28241 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16305 0.00000 0.00000 0.16305 0.00000 0.00000 0.00000 0.16305 0.00000 0.00000 0.16305 0.00000 0.00000 0.00000 -0.32610 0.00000 0.00000 -0.32610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.795 0.000 0.000 579.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111341E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111341E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038209E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851149E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851149E-03 :DEN : DENSITY INTEGRALS = -12241.286371 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84213 -1.07970 -0.76242 v5,v5c,v5x -1.84213 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857827 -3.3857827 -3.3807816 -3.3807816 -3.3776330 :EIG00006: -3.3765517 -2.0031829 -2.0031685 -2.0031685 -2.0031587 :EIG00011: -2.0031587 -2.0031205 -2.0022884 -2.0022285 -2.0021613 :EIG00016: -2.0020811 -1.4604523 -0.4015095 -0.3573876 -0.3573876 :EIG00021: -0.3151898 -0.1766806 0.1963985 0.2976753 0.3110393 :EIG00026: 0.3110393 0.3510129 0.3777004 0.3777004 0.4536101 :EIG00031: 0.4573365 0.4961323 0.5168305 0.5168305 0.5400423 :EIG00036: 0.6202563 0.7190197 0.7254834 0.7254834 0.7897368 :EIG00041: 0.8523472 0.8793553 0.9018218 0.9597227 0.9597227 :EIG00046: 0.9787482 1.1287196 1.1335048 1.1335048 1.1680270 :EIG00051: 1.1897466 1.1955424 1.1962671 1.1962671 1.2328904 :EIG00056: 1.2328904 1.2871890 1.4078976 1.4078976 1.4770904 :EIG00061: 1.5351324 1.5642630 1.5782040 1.5905741 1.5905741 :EIG00066: 1.6493872 1.8968450 1.9005910 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302805 0.344784 2.00000000 :BAN00027: 27 0.318138 0.361438 2.00000000 :BAN00028: 28 0.334421 0.393553 2.00000000 :BAN00029: 29 0.367367 0.419294 2.00000000 :BAN00030: 30 0.401892 0.456673 2.00000000 :BAN00031: 31 0.411131 0.496225 2.00000000 :BAN00032: 32 0.425243 0.502703 2.00000000 :BAN00033: 33 0.448909 0.530820 1.94137377 :BAN00034: 34 0.461464 0.531568 1.86468167 :BAN00035: 35 0.478282 0.605800 0.12682506 :BAN00036: 36 0.485398 0.632771 0.06711949 :BAN00037: 37 0.560431 0.719020 0.00000000 :BAN00038: 38 0.567780 0.725483 0.00000000 :BAN00039: 39 0.688686 0.842875 0.00000000 :BAN00040: 40 0.754969 0.907531 0.00000000 :BAN00041: 41 0.839486 0.960920 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00764 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2037 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0254 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1875 0.3108 0.1984 0.3779 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.216474 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037501 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4332 6.1774 0.0268 2.1248 4.3084 0.0000 1.2817 1.2650 1.1806 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2814 0.3695 0.3148 6.1009 0.4385 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.051845 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803072 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589810.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3123 1.5721 0.3157 0.0572 0.4203 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.304527 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.448982469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2993858463 = 26.1981981471 sum_i Sigma_oo(i)*n(i)/2= 82.0715050103 *n/2= 82.077673478 :EORB -0.702395388084 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325553062 Ry :2S 001: 2S -431.308337139 Ry :2PP001: 2P* -406.200971886 Ry :2P 001: 2P -378.143050924 Ry :3S 001: 3S -90.232724159 Ry :3PP001: 3P* -79.699870477 Ry :3P 001: 3P -74.276442245 Ry :3DD001: 3D* -55.807046807 Ry :3D 001: 3D -54.651039585 Ry :4S 001: 4S -16.878005804 Ry :4PP001: 4P* -13.049914800 Ry :4P 001: 4P -11.919759957 Ry :4DD001: 4D* -5.670022474 Ry :4D 001: 4D -5.477956293 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281412566 Ry :2S 002: 2S -59.206174416 Ry :2PP002: 2P* -50.908324988 Ry :2P 002: 2P -49.990907540 Ry :3S 002: 3S -5.874984654 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.987 0.000 0.000 -455.987 :1S 003: 1S -860.106989228 Ry :2S 003: 2S -108.239664505 Ry :2PP003: 2P* -96.596191714 Ry :2P 003: 2P -93.908910381 Ry :3S 003: 3S -12.996870589 Ry :3PP003: 3P* -9.085842665 Ry :3P 003: 3P -8.716801876 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.888499 0.000000 485343.551001 485746.439501 :RTO002: 2 6.075617 0.000000 15302.946587 15309.022204 :RTO003: 3 40.989236 0.000000 36570.166737 36611.155973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2472768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0366157 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699183 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336015 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029667 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006416 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021759 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006469 :DIS : CHARGE DISTANCE ( 0.0021759 for atom 2 spin 1) 0.0012574 :BIG check (qbig,qrms,qtot) 0.725D-03 0.104D-02 0.126D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66611 DISTAN 0.0001937 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0005232 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 1.0099 Expected 0.0142 Next 0.0050 All 1.0095 :INFO : Bounds 0.991D-01 0.200D+00 0.199D+02 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 3.947 RED 1.010 PRED 0.014 NEXT 0.005 :INFO : DMIXM and Projections 0.991D-01 0.503D-02 :DIRP : |BROYD|= 0.737D-04 |PRATT|= 0.398D-03 ANGLE= 79.6 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.240D-02 ANGLE= 74.0 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986548 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.808 0.000 0.000 123.808 partial forces TOTAL FORCE 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 0.000 123.808 partial forces TOTAL FORCE WITH 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 123.808000000 partial forces ------- Ba122.scf0 -------- --------- :ITE599:599. 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 = 0.17845E+00 :EFG001: EFG = -8.21393 *10**21 V / m**2 V20 TOT/SRF= -7.11347 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10697 0.00000 0.00000 4.10697 0.00000 0.00000 0.00000 4.10697 0.00000 0.00000 4.10697 0.00000 0.00000 0.00000 -8.21393 0.00000 0.00000 -8.21393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02792 *10**21 V / m**2 V20 TOT/SRF= 0.89021 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51396 0.00000 0.00000 -0.51396 0.00000 0.00000 0.00000 -0.51396 0.00000 0.00000 -0.51396 0.00000 0.00000 0.00000 1.02792 0.00000 0.00000 1.02792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32591 *10**21 V / m**2 V20 TOT/SRF= -0.28225 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16296 0.00000 0.00000 0.16296 0.00000 0.00000 0.00000 0.16296 0.00000 0.00000 0.16296 0.00000 0.00000 0.00000 -0.32591 0.00000 0.00000 -0.32591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.655 0.000 0.000 579.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111362E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038171E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038171E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851057E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851057E-03 :DEN : DENSITY INTEGRALS = -12241.286120 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84213 -1.07970 -0.76242 v5,v5c,v5x -1.84213 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857815 -3.3857815 -3.3807803 -3.3807803 -3.3776278 :EIG00006: -3.3765465 -2.0031873 -2.0031729 -2.0031729 -2.0031630 :EIG00011: -2.0031630 -2.0031249 -2.0022928 -2.0022328 -2.0021658 :EIG00016: -2.0020854 -1.4604484 -0.4015075 -0.3573844 -0.3573844 :EIG00021: -0.3151911 -0.1766818 0.1963983 0.2976756 0.3110406 :EIG00026: 0.3110406 0.3510140 0.3777005 0.3777005 0.4536126 :EIG00031: 0.4573400 0.4961333 0.5168324 0.5168324 0.5400433 :EIG00036: 0.6202575 0.7190183 0.7254830 0.7254830 0.7897365 :EIG00041: 0.8523483 0.8793567 0.9018221 0.9597239 0.9597239 :EIG00046: 0.9787496 1.1287202 1.1335077 1.1335077 1.1680302 :EIG00051: 1.1897501 1.1955454 1.1962704 1.1962704 1.2328897 :EIG00056: 1.2328897 1.2871882 1.4078995 1.4078995 1.4770914 :EIG00061: 1.5351336 1.5642631 1.5782037 1.5905757 1.5905757 :EIG00066: 1.6493891 1.8968444 1.9005910 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302806 0.344784 2.00000000 :BAN00027: 27 0.318139 0.361437 2.00000000 :BAN00028: 28 0.334422 0.393555 2.00000000 :BAN00029: 29 0.367367 0.419296 2.00000000 :BAN00030: 30 0.401893 0.456676 2.00000000 :BAN00031: 31 0.411134 0.496226 2.00000000 :BAN00032: 32 0.425244 0.502703 2.00000000 :BAN00033: 33 0.448911 0.530821 1.94137276 :BAN00034: 34 0.461467 0.531570 1.86468268 :BAN00035: 35 0.478285 0.605801 0.12682923 :BAN00036: 36 0.485400 0.632771 0.06712700 :BAN00037: 37 0.560433 0.719018 0.00000000 :BAN00038: 38 0.567782 0.725483 0.00000000 :BAN00039: 39 0.688687 0.842876 0.00000000 :BAN00040: 40 0.754970 0.907532 0.00000000 :BAN00041: 41 0.839487 0.960921 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00765 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071526 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2037 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0254 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1875 0.3108 0.1984 0.3779 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.216636 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4332 6.1773 0.0268 2.1248 4.3084 0.0000 1.2817 1.2650 1.1806 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2814 0.3695 0.3148 6.1009 0.4385 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.053115 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3123 1.5721 0.3157 0.0572 0.4203 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.304556 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.448993301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2993858463 = 26.1981981471 sum_i Sigma_oo(i)*n(i)/2= 82.0715050103 *n/2= 82.077673478 :EORB -0.702395388084 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325558285 Ry :2S 001: 2S -431.308340389 Ry :2PP001: 2P* -406.200975580 Ry :2P 001: 2P -378.143054468 Ry :3S 001: 3S -90.232723476 Ry :3PP001: 3P* -79.699869980 Ry :3P 001: 3P -74.276441563 Ry :3DD001: 3D* -55.807046648 Ry :3D 001: 3D -54.651039359 Ry :4S 001: 4S -16.878001747 Ry :4PP001: 4P* -13.049910684 Ry :4P 001: 4P -11.919755736 Ry :4DD001: 4D* -5.670018128 Ry :4D 001: 4D -5.477951920 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281422998 Ry :2S 002: 2S -59.206178259 Ry :2PP002: 2P* -50.908329719 Ry :2P 002: 2P -49.990912191 Ry :3S 002: 3S -5.874982111 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.900 0.000 0.000 -455.900 :1S 003: 1S -860.106995142 Ry :2S 003: 2S -108.239669515 Ry :2PP003: 2P* -96.596196853 Ry :2P 003: 2P -93.908915502 Ry :3S 003: 3S -12.996875006 Ry :3PP003: 3P* -9.085847086 Ry :3P 003: 3P -8.716806292 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.888236 0.000000 485343.551818 485746.440055 :RTO002: 2 6.075596 0.000000 15302.946744 15309.022339 :RTO003: 3 40.989321 0.000000 36570.166781 36611.156102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2473015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691311 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0365900 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006504 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006272 :DIS : CHARGE DISTANCE ( 0.0021505 for atom 2 spin 1) 0.0012412 :BIG check (qbig,qrms,qtot) 0.717D-03 0.102D-02 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66609 DISTAN 0.0001923 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0005183 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 0.9916 Expected 0.0050 Next 0.0047 All 0.9906 :INFO : Bounds 0.100D+00 0.200D+00 0.213D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 0.992 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.469D-02 :DIRP : |BROYD|= 0.286D-04 |PRATT|= 0.416D-03 ANGLE= 79.4 DEGREES :DIRB : |BROYD|= 0.544D-04 |PRATT|= 0.240D-02 ANGLE= 90.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569347 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986541 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.755 0.000 0.000 123.755 partial forces TOTAL FORCE 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 0.000 123.755 partial forces TOTAL FORCE WITH 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 123.755000000 partial forces ------- Ba122.scf0 -------- --------- :ITE600:600. 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 = 0.17845E+00 :EFG001: EFG = -8.21464 *10**21 V / m**2 V20 TOT/SRF= -7.11409 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10732 0.00000 0.00000 4.10732 0.00000 0.00000 0.00000 4.10732 0.00000 0.00000 4.10732 0.00000 0.00000 0.00000 -8.21464 0.00000 0.00000 -8.21464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02797 *10**21 V / m**2 V20 TOT/SRF= 0.89025 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51398 0.00000 0.00000 -0.51398 0.00000 0.00000 0.00000 -0.51398 0.00000 0.00000 -0.51398 0.00000 0.00000 0.00000 1.02797 0.00000 0.00000 1.02797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32591 *10**21 V / m**2 V20 TOT/SRF= -0.28224 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16295 0.00000 0.00000 0.16295 0.00000 0.00000 0.00000 0.16295 0.00000 0.00000 0.16295 0.00000 0.00000 0.00000 -0.32591 0.00000 0.00000 -0.32591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.594 0.000 0.000 579.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111371E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038169E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038169E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851031E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851031E-03 :DEN : DENSITY INTEGRALS = -12241.285994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84213 -1.07970 -0.76242 v5,v5c,v5x -1.84213 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857820 -3.3857820 -3.3807809 -3.3807809 -3.3776284 :EIG00006: -3.3765471 -2.0031868 -2.0031724 -2.0031724 -2.0031625 :EIG00011: -2.0031625 -2.0031244 -2.0022923 -2.0022323 -2.0021653 :EIG00016: -2.0020849 -1.4604496 -0.4015082 -0.3573855 -0.3573855 :EIG00021: -0.3151905 -0.1766814 0.1963982 0.2976758 0.3110407 :EIG00026: 0.3110407 0.3510141 0.3777008 0.3777008 0.4536122 :EIG00031: 0.4573398 0.4961331 0.5168324 0.5168324 0.5400430 :EIG00036: 0.6202568 0.7190181 0.7254828 0.7254828 0.7897366 :EIG00041: 0.8523478 0.8793568 0.9018222 0.9597235 0.9597235 :EIG00046: 0.9787485 1.1287202 1.1335066 1.1335066 1.1680291 :EIG00051: 1.1897493 1.1955443 1.1962695 1.1962695 1.2328897 :EIG00056: 1.2328897 1.2871877 1.4078992 1.4078992 1.4770917 :EIG00061: 1.5351336 1.5642632 1.5782040 1.5905751 1.5905751 :EIG00066: 1.6493886 1.8968443 1.9005910 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302806 0.344784 2.00000000 :BAN00027: 27 0.318140 0.361437 2.00000000 :BAN00028: 28 0.334422 0.393556 2.00000000 :BAN00029: 29 0.367368 0.419296 2.00000000 :BAN00030: 30 0.401893 0.456676 2.00000000 :BAN00031: 31 0.411134 0.496226 2.00000000 :BAN00032: 32 0.425243 0.502703 2.00000000 :BAN00033: 33 0.448911 0.530821 1.94137218 :BAN00034: 34 0.461467 0.531570 1.86468258 :BAN00035: 35 0.478284 0.605801 0.12682921 :BAN00036: 36 0.485399 0.632771 0.06712650 :BAN00037: 37 0.560432 0.719018 0.00000000 :BAN00038: 38 0.567782 0.725483 0.00000000 :BAN00039: 39 0.688687 0.842876 0.00000000 :BAN00040: 40 0.754969 0.907532 0.00000000 :BAN00041: 41 0.839486 0.960920 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00765 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071527 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2037 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0254 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1875 0.3108 0.1984 0.3779 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.216738 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037477 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4332 6.1773 0.0268 2.1248 4.3084 0.0000 1.2817 1.2650 1.1806 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2814 0.3695 0.3148 6.1009 0.4385 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.053112 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3123 1.5721 0.3157 0.0572 0.4203 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.304564 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.448995712 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2993858463 = 26.1981981471 sum_i Sigma_oo(i)*n(i)/2= 82.0715050103 *n/2= 82.077673478 :EORB -0.702395388084 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325560183 Ry :2S 001: 2S -431.308342181 Ry :2PP001: 2P* -406.200977390 Ry :2P 001: 2P -378.143056271 Ry :3S 001: 3S -90.232725136 Ry :3PP001: 3P* -79.699871647 Ry :3P 001: 3P -74.276443222 Ry :3DD001: 3D* -55.807048324 Ry :3D 001: 3D -54.651041032 Ry :4S 001: 4S -16.878003236 Ry :4PP001: 4P* -13.049912164 Ry :4P 001: 4P -11.919757205 Ry :4DD001: 4D* -5.670019568 Ry :4D 001: 4D -5.477953356 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281427087 Ry :2S 002: 2S -59.206181011 Ry :2PP002: 2P* -50.908332667 Ry :2P 002: 2P -49.990915121 Ry :3S 002: 3S -5.874982758 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.866 0.000 0.000 -455.866 :1S 003: 1S -860.106994799 Ry :2S 003: 2S -108.239669119 Ry :2PP003: 2P* -96.596196467 Ry :2P 003: 2P -93.908915115 Ry :3S 003: 3S -12.996874508 Ry :3PP003: 3P* -9.085846591 Ry :3P 003: 3P -8.716805797 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.888293 0.000000 485343.551861 485746.440154 :RTO002: 2 6.075589 0.000000 15302.946797 15309.022386 :RTO003: 3 40.989308 0.000000 36570.166792 36611.156100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2473005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0365912 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021526 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006286 :DIS : CHARGE DISTANCE ( 0.0021526 for atom 2 spin 1) 0.0012424 :BIG check (qbig,qrms,qtot) 0.718D-03 0.102D-02 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66607 DISTAN 0.0001921 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0005189 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 0.9999 Expected 0.0047 Next 0.0050 All 1.0011 :INFO : Bounds 0.999D-01 0.200D+00 0.201D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 4.305 RED 1.000 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.999D-01 0.497D-02 :DIRP : |BROYD|= 0.181D-04 |PRATT|= 0.434D-03 ANGLE= 107.6 DEGREES :DIRB : |BROYD|= 0.263D-04 |PRATT|= 0.240D-02 ANGLE= 99.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569370 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336070 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986542 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.728 0.000 0.000 123.728 partial forces TOTAL FORCE 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 0.000 123.728 partial forces TOTAL FORCE WITH 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 123.728000000 partial forces ------- Ba122.scf0 -------- --------- :ITE601:601. 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 = 0.17845E+00 :EFG001: EFG = -8.21408 *10**21 V / m**2 V20 TOT/SRF= -7.11360 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10704 0.00000 0.00000 4.10704 0.00000 0.00000 0.00000 4.10704 0.00000 0.00000 4.10704 0.00000 0.00000 0.00000 -8.21408 0.00000 0.00000 -8.21408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02785 *10**21 V / m**2 V20 TOT/SRF= 0.89014 -0.03031 V22 TOT/SRF= 0.00000 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 1.02785 0.00000 0.00000 1.02785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32578 *10**21 V / m**2 V20 TOT/SRF= -0.28214 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16289 0.00000 0.00000 0.16289 0.00000 0.00000 0.00000 0.16289 0.00000 0.00000 0.16289 0.00000 0.00000 0.00000 -0.32578 0.00000 0.00000 -0.32578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.596 0.000 0.000 579.596 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111359E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038141E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851040E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851040E-03 :DEN : DENSITY INTEGRALS = -12241.286028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84213 -1.07970 -0.76242 v5,v5c,v5x -1.84213 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857821 -3.3857821 -3.3807810 -3.3807810 -3.3776283 :EIG00006: -3.3765470 -2.0031872 -2.0031728 -2.0031728 -2.0031630 :EIG00011: -2.0031630 -2.0031248 -2.0022927 -2.0022328 -2.0021657 :EIG00016: -2.0020854 -1.4604489 -0.4015078 -0.3573848 -0.3573848 :EIG00021: -0.3151908 -0.1766816 0.1963981 0.2976755 0.3110406 :EIG00026: 0.3110406 0.3510138 0.3777006 0.3777006 0.4536122 :EIG00031: 0.4573398 0.4961329 0.5168323 0.5168323 0.5400428 :EIG00036: 0.6202571 0.7190180 0.7254827 0.7254827 0.7897366 :EIG00041: 0.8523480 0.8793567 0.9018221 0.9597238 0.9597238 :EIG00046: 0.9787490 1.1287202 1.1335072 1.1335072 1.1680297 :EIG00051: 1.1897497 1.1955448 1.1962700 1.1962700 1.2328897 :EIG00056: 1.2328897 1.2871877 1.4078994 1.4078994 1.4770916 :EIG00061: 1.5351336 1.5642632 1.5782038 1.5905753 1.5905753 :EIG00066: 1.6493888 1.8968445 1.9005910 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302806 0.344784 2.00000000 :BAN00027: 27 0.318139 0.361437 2.00000000 :BAN00028: 28 0.334422 0.393555 2.00000000 :BAN00029: 29 0.367367 0.419295 2.00000000 :BAN00030: 30 0.401893 0.456676 2.00000000 :BAN00031: 31 0.411134 0.496226 2.00000000 :BAN00032: 32 0.425243 0.502703 2.00000000 :BAN00033: 33 0.448911 0.530821 1.94137282 :BAN00034: 34 0.461467 0.531570 1.86468332 :BAN00035: 35 0.478284 0.605801 0.12682955 :BAN00036: 36 0.485399 0.632771 0.06712703 :BAN00037: 37 0.560432 0.719018 0.00000000 :BAN00038: 38 0.567782 0.725483 0.00000000 :BAN00039: 39 0.688687 0.842876 0.00000000 :BAN00040: 40 0.754969 0.907532 0.00000000 :BAN00041: 41 0.839487 0.960920 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00765 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071526 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2037 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0254 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1875 0.3108 0.1984 0.3779 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.216699 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037478 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4332 6.1773 0.0268 2.1248 4.3084 0.0000 1.2817 1.2650 1.1806 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2814 0.3695 0.3148 6.1009 0.4385 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.053158 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3123 1.5721 0.3157 0.0572 0.4203 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.304580 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.449005463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2993858463 = 26.1981981471 sum_i Sigma_oo(i)*n(i)/2= 82.0715050103 *n/2= 82.077673478 :EORB -0.702395388084 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325559319 Ry :2S 001: 2S -431.308341348 Ry :2PP001: 2P* -406.200976552 Ry :2P 001: 2P -378.143055435 Ry :3S 001: 3S -90.232724339 Ry :3PP001: 3P* -79.699870848 Ry :3P 001: 3P -74.276442425 Ry :3DD001: 3D* -55.807047523 Ry :3D 001: 3D -54.651040232 Ry :4S 001: 4S -16.878002472 Ry :4PP001: 4P* -13.049911401 Ry :4P 001: 4P -11.919756444 Ry :4DD001: 4D* -5.670018812 Ry :4D 001: 4D -5.477952601 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281425424 Ry :2S 002: 2S -59.206179976 Ry :2PP002: 2P* -50.908331537 Ry :2P 002: 2P -49.990913999 Ry :3S 002: 3S -5.874982770 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.866 0.000 0.000 -455.866 :1S 003: 1S -860.106995297 Ry :2S 003: 2S -108.239669612 Ry :2PP003: 2P* -96.596196960 Ry :2P 003: 2P -93.908915608 Ry :3S 003: 3S -12.996874975 Ry :3PP003: 3P* -9.085847055 Ry :3P 003: 3P -8.716806259 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.888262 0.000000 485343.551851 485746.440113 :RTO002: 2 6.075592 0.000000 15302.946772 15309.022364 :RTO003: 3 40.989317 0.000000 36570.166788 36611.156105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2472987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0365922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336070 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021535 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006280 :DIS : CHARGE DISTANCE ( 0.0021535 for atom 2 spin 1) 0.0012427 :BIG check (qbig,qrms,qtot) 0.718D-03 0.102D-02 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66608 DISTAN 0.0001923 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0005190 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 1.0008 Expected 0.0050 Next 0.0043 All 1.0002 :INFO : Bounds 0.999D-01 0.200D+00 0.234D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 4.429 RED 1.001 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.999D-01 0.427D-02 :DIRP : |BROYD|= 0.629D-04 |PRATT|= 0.447D-03 ANGLE= 63.5 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.241D-02 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569203 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336139 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986542 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.730 0.000 0.000 123.730 partial forces TOTAL FORCE 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 0.000 123.730 partial forces TOTAL FORCE WITH 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 123.730000000 partial forces ------- Ba122.scf0 -------- --------- :ITE602:602. 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 = 0.17845E+00 :EFG001: EFG = -8.21593 *10**21 V / m**2 V20 TOT/SRF= -7.11520 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10797 0.00000 0.00000 4.10797 0.00000 0.00000 0.00000 4.10797 0.00000 0.00000 4.10797 0.00000 0.00000 0.00000 -8.21593 0.00000 0.00000 -8.21593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02814 *10**21 V / m**2 V20 TOT/SRF= 0.89040 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51407 0.00000 0.00000 -0.51407 0.00000 0.00000 0.00000 -0.51407 0.00000 0.00000 -0.51407 0.00000 0.00000 0.00000 1.02814 0.00000 0.00000 1.02814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32616 *10**21 V / m**2 V20 TOT/SRF= -0.28246 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16308 0.00000 0.00000 0.16308 0.00000 0.00000 0.00000 0.16308 0.00000 0.00000 0.16308 0.00000 0.00000 0.00000 -0.32616 0.00000 0.00000 -0.32616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.697 0.000 0.000 579.697 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111418E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111418E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038308E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851083E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851083E-03 :DEN : DENSITY INTEGRALS = -12241.286160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84212 -1.07970 -0.76242 v5,v5c,v5x -1.84212 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857786 -3.3857786 -3.3807774 -3.3807774 -3.3776248 :EIG00006: -3.3765435 -2.0031853 -2.0031706 -2.0031706 -2.0031607 :EIG00011: -2.0031607 -2.0031229 -2.0022908 -2.0022305 -2.0021638 :EIG00016: -2.0020831 -1.4604506 -0.4015090 -0.3573865 -0.3573865 :EIG00021: -0.3151901 -0.1766811 0.1963995 0.2976777 0.3110425 :EIG00026: 0.3110425 0.3510167 0.3777019 0.3777019 0.4536145 :EIG00031: 0.4573424 0.4961363 0.5168344 0.5168344 0.5400461 :EIG00036: 0.6202563 0.7190194 0.7254840 0.7254840 0.7897365 :EIG00041: 0.8523479 0.8793575 0.9018232 0.9597232 0.9597232 :EIG00046: 0.9787478 1.1287203 1.1335061 1.1335061 1.1680281 :EIG00051: 1.1897488 1.1955436 1.1962687 1.1962687 1.2328901 :EIG00056: 1.2328901 1.2871887 1.4078992 1.4078992 1.4770920 :EIG00061: 1.5351336 1.5642629 1.5782046 1.5905752 1.5905752 :EIG00066: 1.6493885 1.8968437 1.9005914 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302808 0.344784 2.00000000 :BAN00027: 27 0.318141 0.361439 2.00000000 :BAN00028: 28 0.334424 0.393557 2.00000000 :BAN00029: 29 0.367369 0.419298 2.00000000 :BAN00030: 30 0.401895 0.456678 2.00000000 :BAN00031: 31 0.411136 0.496229 2.00000000 :BAN00032: 32 0.425246 0.502704 2.00000000 :BAN00033: 33 0.448914 0.530823 1.94136535 :BAN00034: 34 0.461470 0.531572 1.86467030 :BAN00035: 35 0.478287 0.605802 0.12682393 :BAN00036: 36 0.485402 0.632772 0.06712335 :BAN00037: 37 0.560435 0.719019 0.00000000 :BAN00038: 38 0.567785 0.725484 0.00000000 :BAN00039: 39 0.688687 0.842876 0.00000000 :BAN00040: 40 0.754969 0.907532 0.00000000 :BAN00041: 41 0.839486 0.960920 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00765 :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 = 0.60067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2037 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0254 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1875 0.3108 0.1984 0.3779 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.216704 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4332 6.1773 0.0268 2.1248 4.3084 0.0000 1.2817 1.2650 1.1806 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2814 0.3695 0.3148 6.1009 0.4385 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.053187 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3123 1.5721 0.3157 0.0572 0.4203 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.304470 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.448880664 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2993858463 = 26.1981981471 sum_i Sigma_oo(i)*n(i)/2= 82.0715050103 *n/2= 82.077673478 :EORB -0.702395388084 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325563063 Ry :2S 001: 2S -431.308344742 Ry :2PP001: 2P* -406.200980028 Ry :2P 001: 2P -378.143058883 Ry :3S 001: 3S -90.232726971 Ry :3PP001: 3P* -79.699873518 Ry :3P 001: 3P -74.276445057 Ry :3DD001: 3D* -55.807050260 Ry :3D 001: 3D -54.651042956 Ry :4S 001: 4S -16.878004379 Ry :4PP001: 4P* -13.049913294 Ry :4P 001: 4P -11.919758313 Ry :4DD001: 4D* -5.670020646 Ry :4D 001: 4D -5.477954429 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281425486 Ry :2S 002: 2S -59.206178419 Ry :2PP002: 2P* -50.908330213 Ry :2P 002: 2P -49.990912654 Ry :3S 002: 3S -5.874979177 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.928 0.000 0.000 -455.928 :1S 003: 1S -860.106992337 Ry :2S 003: 2S -108.239666745 Ry :2PP003: 2P* -96.596194071 Ry :2P 003: 2P -93.908912722 Ry :3S 003: 3S -12.996872740 Ry :3PP003: 3P* -9.085844840 Ry :3P 003: 3P -8.716804063 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.888367 0.000000 485343.552013 485746.440381 :RTO002: 2 6.075582 0.000000 15302.946812 15309.022394 :RTO003: 3 40.989294 0.000000 36570.166778 36611.156072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2473293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691379 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0365702 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569203 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336139 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006247 :DIS : CHARGE DISTANCE ( 0.0021309 for atom 2 spin 1) 0.0012314 :BIG check (qbig,qrms,qtot) 0.710D-03 0.101D-02 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0001907 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0005139 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.9908 Expected 0.0043 Next 0.0065 All 0.9903 :INFO : Bounds 0.101D+00 0.200D+00 0.153D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.609 RED 0.991 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.101D+00 0.653D-02 :DIRP : |BROYD|= 0.286D-04 |PRATT|= 0.465D-03 ANGLE= 87.8 DEGREES :DIRB : |BROYD|= 0.754D-04 |PRATT|= 0.241D-02 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699292 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986537 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.769 0.000 0.000 123.769 partial forces TOTAL FORCE 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 0.000 123.769 partial forces TOTAL FORCE WITH 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 123.769000000 partial forces ------- Ba122.scf0 -------- --------- :ITE603:603. 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 = 0.17845E+00 :EFG001: EFG = -8.21525 *10**21 V / m**2 V20 TOT/SRF= -7.11461 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10762 0.00000 0.00000 4.10762 0.00000 0.00000 0.00000 4.10762 0.00000 0.00000 4.10762 0.00000 0.00000 0.00000 -8.21525 0.00000 0.00000 -8.21525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02795 *10**21 V / m**2 V20 TOT/SRF= 0.89023 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51398 0.00000 0.00000 -0.51398 0.00000 0.00000 0.00000 -0.51398 0.00000 0.00000 -0.51398 0.00000 0.00000 0.00000 1.02795 0.00000 0.00000 1.02795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32578 *10**21 V / m**2 V20 TOT/SRF= -0.28214 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16289 0.00000 0.00000 0.16289 0.00000 0.00000 0.00000 0.16289 0.00000 0.00000 0.16289 0.00000 0.00000 0.00000 -0.32578 0.00000 0.00000 -0.32578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.702 0.000 0.000 579.702 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111414E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038314E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851151E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851151E-03 :DEN : DENSITY INTEGRALS = -12241.286180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84212 -1.07970 -0.76242 v5,v5c,v5x -1.84212 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857776 -3.3857776 -3.3807765 -3.3807765 -3.3776236 :EIG00006: -3.3765424 -2.0031851 -2.0031704 -2.0031704 -2.0031605 :EIG00011: -2.0031605 -2.0031227 -2.0022906 -2.0022303 -2.0021636 :EIG00016: -2.0020829 -1.4604506 -0.4015090 -0.3573866 -0.3573866 :EIG00021: -0.3151899 -0.1766809 0.1963998 0.2976783 0.3110430 :EIG00026: 0.3110430 0.3510175 0.3777023 0.3777023 0.4536152 :EIG00031: 0.4573433 0.4961373 0.5168351 0.5168351 0.5400469 :EIG00036: 0.6202560 0.7190196 0.7254843 0.7254843 0.7897366 :EIG00041: 0.8523479 0.8793578 0.9018237 0.9597233 0.9597233 :EIG00046: 0.9787477 1.1287204 1.1335060 1.1335060 1.1680281 :EIG00051: 1.1897489 1.1955436 1.1962687 1.1962687 1.2328903 :EIG00056: 1.2328903 1.2871886 1.4078993 1.4078993 1.4770922 :EIG00061: 1.5351337 1.5642628 1.5782048 1.5905752 1.5905752 :EIG00066: 1.6493885 1.8968441 1.9005918 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302808 0.344784 2.00000000 :BAN00027: 27 0.318142 0.361439 2.00000000 :BAN00028: 28 0.334425 0.393558 2.00000000 :BAN00029: 29 0.367369 0.419299 2.00000000 :BAN00030: 30 0.401896 0.456679 2.00000000 :BAN00031: 31 0.411137 0.496230 2.00000000 :BAN00032: 32 0.425246 0.502704 2.00000000 :BAN00033: 33 0.448915 0.530824 1.94136794 :BAN00034: 34 0.461470 0.531573 1.86467706 :BAN00035: 35 0.478288 0.605802 0.12682809 :BAN00036: 36 0.485403 0.632772 0.06712691 :BAN00037: 37 0.560436 0.719020 0.00000000 :BAN00038: 38 0.567786 0.725484 0.00000000 :BAN00039: 39 0.688686 0.842876 0.00000000 :BAN00040: 40 0.754969 0.907532 0.00000000 :BAN00041: 41 0.839486 0.960920 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00765 :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 = 0.60067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2037 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0254 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1875 0.3108 0.1984 0.3779 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.216642 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4332 6.1773 0.0268 2.1248 4.3084 0.0000 1.2817 1.2650 1.1806 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2814 0.3695 0.3148 6.1009 0.4385 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.053272 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803091 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3123 1.5721 0.3157 0.0572 0.4203 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.304458 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.448849700 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2993858463 = 26.1981981471 sum_i Sigma_oo(i)*n(i)/2= 82.0715050103 *n/2= 82.077673478 :EORB -0.702395388084 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325564381 Ry :2S 001: 2S -431.308345884 Ry :2PP001: 2P* -406.200981215 Ry :2P 001: 2P -378.143060055 Ry :3S 001: 3S -90.232727643 Ry :3PP001: 3P* -79.699874212 Ry :3P 001: 3P -74.276445728 Ry :3DD001: 3D* -55.807050998 Ry :3D 001: 3D -54.651043686 Ry :4S 001: 4S -16.878004521 Ry :4PP001: 4P* -13.049913422 Ry :4P 001: 4P -11.919758420 Ry :4DD001: 4D* -5.670020724 Ry :4D 001: 4D -5.477954501 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281425227 Ry :2S 002: 2S -59.206177933 Ry :2PP002: 2P* -50.908329757 Ry :2P 002: 2P -49.990912196 Ry :3S 002: 3S -5.874978143 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.932 0.000 0.000 -455.932 :1S 003: 1S -860.106992388 Ry :2S 003: 2S -108.239666661 Ry :2PP003: 2P* -96.596194010 Ry :2P 003: 2P -93.908912659 Ry :3S 003: 3S -12.996872529 Ry :3PP003: 3P* -9.085844632 Ry :3P 003: 3P -8.716803855 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.888382 0.000000 485343.552122 485746.440505 :RTO002: 2 6.075578 0.000000 15302.946816 15309.022395 :RTO003: 3 40.989294 0.000000 36570.166775 36611.156070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2473381 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691392 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0365634 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022821 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699292 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021246 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006233 :DIS : CHARGE DISTANCE ( 0.0021246 for atom 2 spin 1) 0.0012280 :BIG check (qbig,qrms,qtot) 0.708D-03 0.101D-02 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66608 DISTAN 0.0001905 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0005122 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.9977 Expected 0.0065 Next 0.0034 All 0.9967 :INFO : Bounds 0.101D+00 0.200D+00 0.291D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.636 RED 0.998 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.343D-02 :DIRP : |BROYD|= 0.519D-04 |PRATT|= 0.469D-03 ANGLE= 89.7 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.241D-02 ANGLE= 110.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699282 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986535 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.770 0.000 0.000 123.770 partial forces TOTAL FORCE 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 0.000 123.770 partial forces TOTAL FORCE WITH 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 123.770000000 partial forces ------- Ba122.scf0 -------- --------- :ITE604:604. 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 = 0.17845E+00 :EFG001: EFG = -8.21642 *10**21 V / m**2 V20 TOT/SRF= -7.11563 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10821 0.00000 0.00000 4.10821 0.00000 0.00000 0.00000 4.10821 0.00000 0.00000 4.10821 0.00000 0.00000 0.00000 -8.21642 0.00000 0.00000 -8.21642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02825 *10**21 V / m**2 V20 TOT/SRF= 0.89049 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51412 0.00000 0.00000 -0.51412 0.00000 0.00000 0.00000 -0.51412 0.00000 0.00000 -0.51412 0.00000 0.00000 0.00000 1.02825 0.00000 0.00000 1.02825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32623 *10**21 V / m**2 V20 TOT/SRF= -0.28253 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16312 0.00000 0.00000 0.16312 0.00000 0.00000 0.00000 0.16312 0.00000 0.00000 0.16312 0.00000 0.00000 0.00000 -0.32623 0.00000 0.00000 -0.32623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.658 0.000 0.000 579.658 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111406E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111406E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038265E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851064E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851064E-03 :DEN : DENSITY INTEGRALS = -12241.286119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84212 -1.07970 -0.76242 v5,v5c,v5x -1.84212 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857788 -3.3857788 -3.3807777 -3.3807777 -3.3776251 :EIG00006: -3.3765439 -2.0031854 -2.0031708 -2.0031708 -2.0031609 :EIG00011: -2.0031609 -2.0031230 -2.0022910 -2.0022307 -2.0021639 :EIG00016: -2.0020833 -1.4604511 -0.4015094 -0.3573871 -0.3573871 :EIG00021: -0.3151900 -0.1766811 0.1963992 0.2976775 0.3110424 :EIG00026: 0.3110424 0.3510166 0.3777019 0.3777019 0.4536142 :EIG00031: 0.4573422 0.4961361 0.5168343 0.5168343 0.5400460 :EIG00036: 0.6202561 0.7190191 0.7254839 0.7254839 0.7897365 :EIG00041: 0.8523476 0.8793574 0.9018231 0.9597230 0.9597230 :EIG00046: 0.9787473 1.1287203 1.1335055 1.1335055 1.1680276 :EIG00051: 1.1897483 1.1955430 1.1962682 1.1962682 1.2328900 :EIG00056: 1.2328900 1.2871883 1.4078989 1.4078989 1.4770920 :EIG00061: 1.5351335 1.5642629 1.5782047 1.5905749 1.5905749 :EIG00066: 1.6493882 1.8968434 1.9005912 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302808 0.344784 2.00000000 :BAN00027: 27 0.318141 0.361439 2.00000000 :BAN00028: 28 0.334424 0.393557 2.00000000 :BAN00029: 29 0.367369 0.419298 2.00000000 :BAN00030: 30 0.401895 0.456678 2.00000000 :BAN00031: 31 0.411136 0.496229 2.00000000 :BAN00032: 32 0.425245 0.502703 2.00000000 :BAN00033: 33 0.448914 0.530823 1.94136551 :BAN00034: 34 0.461469 0.531572 1.86467151 :BAN00035: 35 0.478287 0.605801 0.12682435 :BAN00036: 36 0.485402 0.632772 0.06712363 :BAN00037: 37 0.560435 0.719019 0.00000000 :BAN00038: 38 0.567785 0.725484 0.00000000 :BAN00039: 39 0.688686 0.842876 0.00000000 :BAN00040: 40 0.754969 0.907531 0.00000000 :BAN00041: 41 0.839486 0.960920 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00765 :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 = 0.60067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2037 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0254 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1875 0.3108 0.1984 0.3779 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.216779 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4332 6.1773 0.0268 2.1248 4.3084 0.0000 1.2817 1.2650 1.1806 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2814 0.3695 0.3148 6.1009 0.4385 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.053165 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3123 1.5721 0.3157 0.0572 0.4203 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.304510 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.448894532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2993858463 = 26.1981981471 sum_i Sigma_oo(i)*n(i)/2= 82.0715050103 *n/2= 82.077673478 :EORB -0.702395388084 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325563043 Ry :2S 001: 2S -431.308344799 Ry :2PP001: 2P* -406.200980060 Ry :2P 001: 2P -378.143058923 Ry :3S 001: 3S -90.232727310 Ry :3PP001: 3P* -79.699873842 Ry :3P 001: 3P -74.276445396 Ry :3DD001: 3D* -55.807050556 Ry :3D 001: 3D -54.651043257 Ry :4S 001: 4S -16.878005040 Ry :4PP001: 4P* -13.049913963 Ry :4P 001: 4P -11.919758994 Ry :4DD001: 4D* -5.670021336 Ry :4D 001: 4D -5.477955121 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281425780 Ry :2S 002: 2S -59.206178632 Ry :2PP002: 2P* -50.908330440 Ry :2P 002: 2P -49.990912880 Ry :3S 002: 3S -5.874979499 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.905 0.000 0.000 -455.905 :1S 003: 1S -860.106992315 Ry :2S 003: 2S -108.239666820 Ry :2PP003: 2P* -96.596194129 Ry :2P 003: 2P -93.908912782 Ry :3S 003: 3S -12.996872930 Ry :3PP003: 3P* -9.085845028 Ry :3P 003: 3P -8.716804251 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.888401 0.000000 485343.551952 485746.440354 :RTO002: 2 6.075581 0.000000 15302.946815 15309.022397 :RTO003: 3 40.989295 0.000000 36570.166782 36611.156076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2473279 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0365709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022801 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336137 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021326 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006245 :DIS : CHARGE DISTANCE ( 0.0021326 for atom 2 spin 1) 0.0012318 :BIG check (qbig,qrms,qtot) 0.711D-03 0.101D-02 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66605 DISTAN 0.0001907 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0005144 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 1.0027 Expected 0.0034 Next 0.0039 All 1.0042 :INFO : Bounds 0.101D+00 0.200D+00 0.257D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.725 RED 1.003 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.101D+00 0.390D-02 :DIRP : |BROYD|= 0.184D-04 |PRATT|= 0.477D-03 ANGLE= 51.0 DEGREES :DIRB : |BROYD|= 0.665D-04 |PRATT|= 0.241D-02 ANGLE= 55.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2569177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336164 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986538 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.753 0.000 0.000 123.753 partial forces TOTAL FORCE 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 0.000 123.753 partial forces TOTAL FORCE WITH 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 123.753000000 partial forces ------- Ba122.scf0 -------- --------- :ITE605:605. 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 = 0.17845E+00 :EFG001: EFG = -8.21669 *10**21 V / m**2 V20 TOT/SRF= -7.11586 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10834 0.00000 0.00000 4.10834 0.00000 0.00000 0.00000 4.10834 0.00000 0.00000 4.10834 0.00000 0.00000 0.00000 -8.21669 0.00000 0.00000 -8.21669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50999E+00 :EFG002: EFG = 1.02821 *10**21 V / m**2 V20 TOT/SRF= 0.89045 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51410 0.00000 0.00000 -0.51410 0.00000 0.00000 0.00000 -0.51410 0.00000 0.00000 -0.51410 0.00000 0.00000 0.00000 1.02821 0.00000 0.00000 1.02821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32608 *10**21 V / m**2 V20 TOT/SRF= -0.28239 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16304 0.00000 0.00000 0.16304 0.00000 0.00000 0.00000 0.16304 0.00000 0.00000 0.16304 0.00000 0.00000 0.00000 -0.32608 0.00000 0.00000 -0.32608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.643 0.000 0.000 579.643 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111410E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111410E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038289E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851117E-03 :DEN : DENSITY INTEGRALS = -12241.286116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77925 -0.77925 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51936 -0.77925 -0.74011 v5,v5c,v5x -1.51936 -0.77925 -0.74011 :VZERY:v0,v0c,v0x -1.84212 -1.07970 -0.76242 v5,v5c,v5x -1.84212 -1.07970 -0.76242 :VZERX:v0,v0c,v0x -0.73110 0.00000 -0.73110 v5,v5c,v5x -0.73110 0.00000 -0.73110 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3857769 -3.3857769 -3.3807758 -3.3807758 -3.3776230 :EIG00006: -3.3765418 -2.0031851 -2.0031704 -2.0031704 -2.0031606 :EIG00011: -2.0031606 -2.0031227 -2.0022906 -2.0022304 -2.0021636 :EIG00016: -2.0020829 -1.4604524 -0.4015103 -0.3573884 -0.3573884 :EIG00021: -0.3151894 -0.1766808 0.1963996 0.2976788 0.3110437 :EIG00026: 0.3110437 0.3510184 0.3777029 0.3777029 0.4536154 :EIG00031: 0.4573439 0.4961381 0.5168357 0.5168357 0.5400478 :EIG00036: 0.6202551 0.7190195 0.7254844 0.7254844 0.7897366 :EIG00041: 0.8523472 0.8793580 0.9018241 0.9597226 0.9597226 :EIG00046: 0.9787461 1.1287205 1.1335043 1.1335043 1.1680263 :EIG00051: 1.1897476 1.1955418 1.1962673 1.1962673 1.2328901 :EIG00056: 1.2328901 1.2871880 1.4078988 1.4078988 1.4770924 :EIG00061: 1.5351335 1.5642629 1.5782054 1.5905745 1.5905745 :EIG00066: 1.6493877 1.8968436 1.9005916 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302809 0.344785 2.00000000 :BAN00027: 27 0.318142 0.361440 2.00000000 :BAN00028: 28 0.334425 0.393559 2.00000000 :BAN00029: 29 0.367370 0.419300 2.00000000 :BAN00030: 30 0.401897 0.456680 2.00000000 :BAN00031: 31 0.411137 0.496231 2.00000000 :BAN00032: 32 0.425247 0.502703 2.00000000 :BAN00033: 33 0.448916 0.530825 1.94136662 :BAN00034: 34 0.461471 0.531573 1.86467741 :BAN00035: 35 0.478289 0.605802 0.12682849 :BAN00036: 36 0.485403 0.632772 0.06712748 :BAN00037: 37 0.560437 0.719019 0.00000000 :BAN00038: 38 0.567786 0.725484 0.00000000 :BAN00039: 39 0.688686 0.842876 0.00000000 :BAN00040: 40 0.754969 0.907531 0.00000000 :BAN00041: 41 0.839485 0.960919 0.00000000 Energy to separate low and high energystates: 0.12937 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00765 :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 = 0.60067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9555 0.2037 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0254 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7681 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1875 0.3108 0.1984 0.3779 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.216798 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037442 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4332 6.1773 0.0268 2.1248 4.3084 0.0000 1.2817 1.2650 1.1806 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0637 -3.3419 0.0765 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2814 0.3695 0.3148 6.1009 0.4385 0.0205 0.3556 :VZZ002: EFG INSIDE SPHERE 2 = 1.053288 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803092 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1057 -0.2323 0.0177 -0.3570 9.9596 -2.0027 0.0004 -1.5161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3123 1.5721 0.3157 0.0572 0.4203 0.0098 0.4394 :VZZ003: EFG INSIDE SPHERE 3 = -0.304507 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.448841566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2993858463 = 26.1981981471 sum_i Sigma_oo(i)*n(i)/2= 82.0715050103 *n/2= 82.077673478 :EORB -0.702395388084 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325565415 Ry :2S 001: 2S -431.308347018 Ry :2PP001: 2P* -406.200982315 Ry :2P 001: 2P -378.143061166 Ry :3S 001: 3S -90.232729188 Ry :3PP001: 3P* -79.699875737 Ry :3P 001: 3P -74.276447275 Ry :3DD001: 3D* -55.807052482 Ry :3D 001: 3D -54.651045177 Ry :4S 001: 4S -16.878006564 Ry :4PP001: 4P* -13.049915477 Ry :4P 001: 4P -11.919760493 Ry :4DD001: 4D* -5.670022812 Ry :4D 001: 4D -5.477956592 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281425707 Ry :2S 002: 2S -59.206177836 Ry :2PP002: 2P* -50.908329752 Ry :2P 002: 2P -49.990912182 Ry :3S 002: 3S -5.874977538 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.898 0.000 0.000 -455.898 :1S 003: 1S -860.106992072 Ry :2S 003: 2S -108.239666495 Ry :2PP003: 2P* -96.596193816 Ry :2P 003: 2P -93.908912469 Ry :3S 003: 3S -12.996872565 Ry :3PP003: 3P* -9.085844667 Ry :3P 003: 3P -8.716803891 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.888492 0.000000 485343.552029 485746.440521 :RTO002: 2 6.075571 0.000000 15302.946837 15309.022408 :RTO003: 3 40.989291 0.000000 36570.166785 36611.156076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2473466 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0365563 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022832 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2569177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336164 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006213 :DIS : CHARGE DISTANCE ( 0.0021197 for atom 2 spin 1) 0.0012247 :BIG check (qbig,qrms,qtot) 0.707D-03 0.101D-02 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66604 DISTAN 0.0001898 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0005115 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.9949 Expected 0.0039 Next 0.1529 All 0.9944 :INFO : Bounds 0.101D+00 0.200D+00 0.654D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.841 RED 0.995 PRED 0.004 NEXT 0.153 :INFO : DMIXM and Projections 0.101D+00 0.153D+00 :DIRP : |BROYD|= 0.299D-02 |PRATT|= 0.489D-03 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.113D-01 |PRATT|= 0.242D-02 ANGLE= 55.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561920 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698544 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340395 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986534 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.745 0.000 0.000 123.745 partial forces TOTAL FORCE 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 0.000 123.745 partial forces TOTAL FORCE WITH 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 123.745000000 partial forces ------- Ba122.scf0 -------- --------- :ITE606:606. 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 = 0.17822E+00 :EFG001: EFG = -8.25429 *10**21 V / m**2 V20 TOT/SRF= -7.14842 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12715 0.00000 0.00000 4.12715 0.00000 0.00000 0.00000 4.12715 0.00000 0.00000 4.12715 0.00000 0.00000 0.00000 -8.25429 0.00000 0.00000 -8.25429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.02051 *10**21 V / m**2 V20 TOT/SRF= 0.88379 -0.02994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51026 0.00000 0.00000 -0.51026 0.00000 0.00000 0.00000 -0.51026 0.00000 0.00000 -0.51026 0.00000 0.00000 0.00000 1.02051 0.00000 0.00000 1.02051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.29994 *10**21 V / m**2 V20 TOT/SRF= -0.25976 -0.00705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14997 0.00000 0.00000 0.14997 0.00000 0.00000 0.00000 0.14997 0.00000 0.00000 0.14997 0.00000 0.00000 0.00000 -0.29994 0.00000 0.00000 -0.29994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.202 0.000 0.000 576.202 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112141E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112141E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043132E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859830E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859830E-03 :DEN : DENSITY INTEGRALS = -12241.283937 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77955 -0.77955 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51960 -0.77955 -0.74006 v5,v5c,v5x -1.51960 -0.77955 -0.74006 :VZERY:v0,v0c,v0x -1.84208 -1.07965 -0.76244 v5,v5c,v5x -1.84208 -1.07965 -0.76244 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854700 -3.3854700 -3.3804687 -3.3804687 -3.3772649 :EIG00006: -3.3761835 -2.0031459 -2.0031304 -2.0031304 -2.0031206 :EIG00011: -2.0031206 -2.0030835 -2.0022515 -2.0021913 -2.0021244 :EIG00016: -2.0020438 -1.4606995 -0.4016757 -0.3576467 -0.3576467 :EIG00021: -0.3150798 -0.1766280 0.1964645 0.2978881 0.3112694 :EIG00026: 0.3112694 0.3513175 0.3778729 0.3778729 0.4538094 :EIG00031: 0.4576342 0.4964572 0.5170724 0.5170724 0.5403412 :EIG00036: 0.6200599 0.7190766 0.7255664 0.7255664 0.7897603 :EIG00041: 0.8522653 0.8794582 0.9019968 0.9596597 0.9596597 :EIG00046: 0.9785077 1.1287547 1.1332747 1.1332747 1.1677856 :EIG00051: 1.1896128 1.1953213 1.1960918 1.1960918 1.2329216 :EIG00056: 1.2329216 1.2871264 1.4078664 1.4078664 1.4771596 :EIG00061: 1.5351197 1.5642545 1.5783218 1.5904936 1.5904936 :EIG00066: 1.6492986 1.8968819 1.9006713 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303024 0.344855 2.00000000 :BAN00027: 27 0.318353 0.361593 2.00000000 :BAN00028: 28 0.334651 0.393824 2.00000000 :BAN00029: 29 0.367551 0.419597 2.00000000 :BAN00030: 30 0.402142 0.456895 2.00000000 :BAN00031: 31 0.411420 0.496551 2.00000000 :BAN00032: 32 0.425460 0.502718 2.00000000 :BAN00033: 33 0.449210 0.531063 1.94106760 :BAN00034: 34 0.461763 0.531812 1.86462571 :BAN00035: 35 0.478609 0.605840 0.12696109 :BAN00036: 36 0.485652 0.632808 0.06734560 :BAN00037: 37 0.560712 0.719077 0.00000000 :BAN00038: 38 0.568062 0.725566 0.00000000 :BAN00039: 39 0.688548 0.842897 0.00000000 :BAN00040: 40 0.754870 0.907390 0.00000000 :BAN00041: 41 0.839357 0.960837 0.00000000 Energy to separate low and high energystates: 0.12951 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00787 :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 = 0.60091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1875 0.3110 0.1989 0.3782 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.220798 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4332 6.1750 0.0268 2.1248 4.3084 0.0000 1.2811 1.2645 1.1806 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2816 0.3695 0.3150 6.0986 0.4388 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 1.076809 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803610 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0026 0.0004 -1.5163 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5727 0.3159 0.0572 0.4206 0.0098 0.4397 :VZZ003: EFG INSIDE SPHERE 3 = -0.304848 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.440533179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2993858463 = 26.1981981471 sum_i Sigma_oo(i)*n(i)/2= 82.0715050103 *n/2= 82.077673478 :EORB -0.702395388084 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325927251 Ry :2S 001: 2S -431.308694905 Ry :2PP001: 2P* -406.201333532 Ry :2P 001: 2P -378.143411264 Ry :3S 001: 3S -90.233044618 Ry :3PP001: 3P* -79.700192751 Ry :3P 001: 3P -74.276762618 Ry :3DD001: 3D* -55.807372443 Ry :3D 001: 3D -54.651364555 Ry :4S 001: 4S -16.878284941 Ry :4PP001: 4P* -13.050192749 Ry :4P 001: 4P -11.920036190 Ry :4DD001: 4D* -5.670295592 Ry :4D 001: 4D -5.478228886 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281394826 Ry :2S 002: 2S -59.206046519 Ry :2PP002: 2P* -50.908213793 Ry :2P 002: 2P -49.990794818 Ry :3S 002: 3S -5.874655916 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.188 0.000 0.000 -454.188 :1S 003: 1S -860.106987665 Ry :2S 003: 2S -108.239646788 Ry :2PP003: 2P* -96.596176687 Ry :2P 003: 2P -93.908895002 Ry :3S 003: 3S -12.996832938 Ry :3PP003: 3P* -9.085805263 Ry :3P 003: 3P -8.716764305 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905104 0.000000 485343.559841 485746.464946 :RTO002: 2 6.073628 0.000000 15302.950311 15309.023939 :RTO003: 3 40.988679 0.000000 36570.167611 36611.156290 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504950 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699212 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340746 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561920 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698544 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340395 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029373 :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 = 0.0001205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001168 :DIS : CHARGE DISTANCE ( 0.0001205 for atom 2 spin 1) 0.0001114 :BIG check (qbig,qrms,qtot) 0.402D-04 0.794D-04 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0000799 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000560 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.3074 Expected 0.1529 Next 0.9578 All 0.1311 :INFO : Bounds 0.200D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.225 RED 0.307 PRED 0.153 NEXT 0.958 :INFO : DMIXM and Projections 0.104D+00 0.958D+00 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.185D-03 ANGLE= 25.3 DEGREES :DIRB : |BROYD|= 0.567D-03 |PRATT|= 0.325D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698609 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340474 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029247 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985955 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.014 0.000 0.000 122.014 partial forces TOTAL FORCE 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 0.000 122.014 partial forces TOTAL FORCE WITH 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 122.014000000 partial forces ------- Ba122.scf0 -------- --------- :ITE607:607. 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 = 0.17822E+00 :EFG001: EFG = -8.25669 *10**21 V / m**2 V20 TOT/SRF= -7.15051 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12835 0.00000 0.00000 4.12835 0.00000 0.00000 0.00000 4.12835 0.00000 0.00000 4.12835 0.00000 0.00000 0.00000 -8.25669 0.00000 0.00000 -8.25669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.02012 *10**21 V / m**2 V20 TOT/SRF= 0.88345 -0.02995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51006 0.00000 0.00000 -0.51006 0.00000 0.00000 0.00000 -0.51006 0.00000 0.00000 -0.51006 0.00000 0.00000 0.00000 1.02012 0.00000 0.00000 1.02012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.30093 *10**21 V / m**2 V20 TOT/SRF= -0.26061 -0.00705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15046 0.00000 0.00000 0.15046 0.00000 0.00000 0.00000 0.15046 0.00000 0.00000 0.15046 0.00000 0.00000 0.00000 -0.30093 0.00000 0.00000 -0.30093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.452 0.000 0.000 576.452 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112132E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112132E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043960E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860010E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860010E-03 :DEN : DENSITY INTEGRALS = -12241.283935 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77955 -0.77955 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51960 -0.77955 -0.74006 v5,v5c,v5x -1.51960 -0.77955 -0.74006 :VZERY:v0,v0c,v0x -1.84208 -1.07964 -0.76244 v5,v5c,v5x -1.84208 -1.07964 -0.76244 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854739 -3.3854739 -3.3804727 -3.3804727 -3.3772611 :EIG00006: -3.3761797 -2.0031569 -2.0031411 -2.0031411 -2.0031313 :EIG00011: -2.0031313 -2.0030945 -2.0022626 -2.0022018 -2.0021355 :EIG00016: -2.0020543 -1.4606957 -0.4016730 -0.3576440 -0.3576440 :EIG00021: -0.3150832 -0.1766311 0.1964635 0.2978855 0.3112686 :EIG00026: 0.3112686 0.3513132 0.3778709 0.3778709 0.4538113 :EIG00031: 0.4576366 0.4964534 0.5170723 0.5170723 0.5403360 :EIG00036: 0.6200605 0.7190743 0.7255647 0.7255647 0.7897591 :EIG00041: 0.8522661 0.8794592 0.9019954 0.9596602 0.9596602 :EIG00046: 0.9785089 1.1287559 1.1332783 1.1332783 1.1677900 :EIG00051: 1.1896166 1.1953262 1.1960958 1.1960958 1.2329202 :EIG00056: 1.2329202 1.2871266 1.4078679 1.4078679 1.4771589 :EIG00061: 1.5351210 1.5642546 1.5783192 1.5904959 1.5904959 :EIG00066: 1.6493011 1.8968824 1.9006716 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303023 0.344853 2.00000000 :BAN00027: 27 0.318351 0.361590 2.00000000 :BAN00028: 28 0.334649 0.393825 2.00000000 :BAN00029: 29 0.367549 0.419594 2.00000000 :BAN00030: 30 0.402141 0.456897 2.00000000 :BAN00031: 31 0.411420 0.496547 2.00000000 :BAN00032: 32 0.425459 0.502717 2.00000000 :BAN00033: 33 0.449210 0.531062 1.94106981 :BAN00034: 34 0.461763 0.531811 1.86461562 :BAN00035: 35 0.478610 0.605840 0.12696248 :BAN00036: 36 0.485651 0.632807 0.06735209 :BAN00037: 37 0.560710 0.719074 0.00000000 :BAN00038: 38 0.568060 0.725565 0.00000000 :BAN00039: 39 0.688549 0.842898 0.00000000 :BAN00040: 40 0.754870 0.907390 0.00000000 :BAN00041: 41 0.839357 0.960837 0.00000000 Energy to separate low and high energystates: 0.12951 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00787 :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 = 0.60106 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0249 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3057 0.1875 0.3110 0.1992 0.3785 0.0240 0.4481 :VZZ001: EFG INSIDE SPHERE 1 = -8.186490 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033147 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4333 6.1730 0.0268 2.1250 4.3084 0.0000 1.2807 1.2592 1.1830 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3697 0.3153 6.0966 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.992216 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804506 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591210.0167 0.0102 0.5308 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0026 0.0004 -1.5163 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3129 1.5735 0.3161 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.332677 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.437002723 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2265029998 = 26.1892574159 sum_i Sigma_oo(i)*n(i)/2= 82.015342409 *n/2= 82.0127538205 :EORB -0.70356595538 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325902067 Ry :2S 001: 2S -431.308672581 Ry :2PP001: 2P* -406.201310565 Ry :2P 001: 2P -378.143388515 Ry :3S 001: 3S -90.233028187 Ry :3PP001: 3P* -79.700176033 Ry :3P 001: 3P -74.276746198 Ry :3DD001: 3D* -55.807355210 Ry :3D 001: 3D -54.651347427 Ry :4S 001: 4S -16.878275116 Ry :4PP001: 4P* -13.050183138 Ry :4P 001: 4P -11.920026877 Ry :4DD001: 4D* -5.670286872 Ry :4D 001: 4D -5.478220261 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281395093 Ry :2S 002: 2S -59.206048451 Ry :2PP002: 2P* -50.908215511 Ry :2P 002: 2P -49.990796556 Ry :3S 002: 3S -5.874657446 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.343 0.000 0.000 -454.343 :1S 003: 1S -860.106999001 Ry :2S 003: 2S -108.239658403 Ry :2PP003: 2P* -96.596188238 Ry :2P 003: 2P -93.908906560 Ry :3S 003: 3S -12.996844248 Ry :3PP003: 3P* -9.085816491 Ry :3P 003: 3P -8.716775493 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.914247 0.000000 485343.558385 485746.472632 :RTO002: 2 6.074517 0.000000 15302.950331 15309.024848 :RTO003: 3 40.994887 0.000000 36570.167623 36611.162510 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2519832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702680 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0322613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8036973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698609 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340474 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029247 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013380 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007251 :DIS : CHARGE DISTANCE ( 0.0013380 for atom 2 spin 1) 0.0008907 :BIG check (qbig,qrms,qtot) 0.446D-03 0.688D-03 0.891D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66602 DISTAN 0.0002116 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003907 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 5.2770 Expected 0.9578 Next 0.1543 All 5.9580 :INFO : Bounds 0.522D-01 0.200D+00 0.648D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.145 RED 5.277 PRED 0.958 NEXT 0.154 :INFO : DMIXM and Projections 0.522D-01 0.154D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.240D-03 ANGLE= 54.7 DEGREES :DIRB : |BROYD|= 0.552D-03 |PRATT|= 0.961D-03 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698598 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340333 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029326 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983340 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.109 0.000 0.000 122.109 partial forces TOTAL FORCE 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 0.000 122.109 partial forces TOTAL FORCE WITH 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 122.109000000 partial forces ------- Ba122.scf0 -------- --------- :ITE608:608. 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 = 0.17822E+00 :EFG001: EFG = -8.25476 *10**21 V / m**2 V20 TOT/SRF= -7.14884 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12738 0.00000 0.00000 4.12738 0.00000 0.00000 0.00000 4.12738 0.00000 0.00000 4.12738 0.00000 0.00000 0.00000 -8.25476 0.00000 0.00000 -8.25476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.02008 *10**21 V / m**2 V20 TOT/SRF= 0.88341 -0.02996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51004 0.00000 0.00000 -0.51004 0.00000 0.00000 0.00000 -0.51004 0.00000 0.00000 -0.51004 0.00000 0.00000 0.00000 1.02008 0.00000 0.00000 1.02008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.30127 *10**21 V / m**2 V20 TOT/SRF= -0.26091 -0.00705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15064 0.00000 0.00000 0.15064 0.00000 0.00000 0.00000 0.15064 0.00000 0.00000 0.15064 0.00000 0.00000 0.00000 -0.30127 0.00000 0.00000 -0.30127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.469 0.000 0.000 576.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112142E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043469E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859662E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859662E-03 :DEN : DENSITY INTEGRALS = -12241.284152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77954 -0.77954 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51960 -0.77954 -0.74006 v5,v5c,v5x -1.51960 -0.77954 -0.74006 :VZERY:v0,v0c,v0x -1.84208 -1.07965 -0.76244 v5,v5c,v5x -1.84208 -1.07965 -0.76244 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854794 -3.3854794 -3.3804782 -3.3804782 -3.3772696 :EIG00006: -3.3761882 -2.0031519 -2.0031362 -2.0031362 -2.0031264 :EIG00011: -2.0031264 -2.0030895 -2.0022575 -2.0021970 -2.0021304 :EIG00016: -2.0020495 -1.4606906 -0.4016697 -0.3576380 -0.3576380 :EIG00021: -0.3150846 -0.1766309 0.1964626 0.2978810 0.3112637 :EIG00026: 0.3112637 0.3513072 0.3778677 0.3778677 0.4538068 :EIG00031: 0.4576295 0.4964469 0.5170670 0.5170670 0.5403310 :EIG00036: 0.6200660 0.7190742 0.7255643 0.7255643 0.7897590 :EIG00041: 0.8522684 0.8794566 0.9019913 0.9596616 0.9596616 :EIG00046: 0.9785152 1.1287549 1.1332832 1.1332832 1.1677946 :EIG00051: 1.1896186 1.1953302 1.1960987 1.1960987 1.2329201 :EIG00056: 1.2329201 1.2871288 1.4078680 1.4078680 1.4771574 :EIG00061: 1.5351207 1.5642548 1.5783173 1.5904973 1.5904973 :EIG00066: 1.6493027 1.8968810 1.9006691 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303018 0.344852 2.00000000 :BAN00027: 27 0.318347 0.361587 2.00000000 :BAN00028: 28 0.334644 0.393818 2.00000000 :BAN00029: 29 0.367546 0.419588 2.00000000 :BAN00030: 30 0.402136 0.456892 2.00000000 :BAN00031: 31 0.411413 0.496541 2.00000000 :BAN00032: 32 0.425455 0.502717 2.00000000 :BAN00033: 33 0.449203 0.531057 1.94107691 :BAN00034: 34 0.461757 0.531806 1.86461844 :BAN00035: 35 0.478603 0.605840 0.12695892 :BAN00036: 36 0.485646 0.632808 0.06734574 :BAN00037: 37 0.560705 0.719074 0.00000000 :BAN00038: 38 0.568055 0.725564 0.00000000 :BAN00039: 39 0.688553 0.842897 0.00000000 :BAN00040: 40 0.754873 0.907394 0.00000000 :BAN00041: 41 0.839360 0.960839 0.00000000 Energy to separate low and high energystates: 0.12951 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00787 :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 = 0.60105 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3057 0.1875 0.3110 0.1992 0.3785 0.0240 0.4481 :VZZ001: EFG INSIDE SPHERE 1 = -8.186290 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033209 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4333 6.1730 0.0268 2.1250 4.3084 0.0000 1.2807 1.2592 1.1830 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3697 0.3153 6.0966 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.991132 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804486 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591210.0167 0.0102 0.5308 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0026 0.0004 -1.5163 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3129 1.5735 0.3161 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.332714 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.437051907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2265029998 = 26.1892574159 sum_i Sigma_oo(i)*n(i)/2= 82.015342409 *n/2= 82.0127538205 :EORB -0.70356595538 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325904499 Ry :2S 001: 2S -431.308673954 Ry :2PP001: 2P* -406.201312171 Ry :2P 001: 2P -378.143390042 Ry :3S 001: 3S -90.233027477 Ry :3PP001: 3P* -79.700175424 Ry :3P 001: 3P -74.276745485 Ry :3DD001: 3D* -55.807354780 Ry :3D 001: 3D -54.651346960 Ry :4S 001: 4S -16.878272122 Ry :4PP001: 4P* -13.050180070 Ry :4P 001: 4P -11.920023705 Ry :4DD001: 4D* -5.670283488 Ry :4D 001: 4D -5.478216843 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281392943 Ry :2S 002: 2S -59.206048067 Ry :2PP002: 2P* -50.908214810 Ry :2P 002: 2P -49.990795884 Ry :3S 002: 3S -5.874663690 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.341 0.000 0.000 -454.341 :1S 003: 1S -860.106992514 Ry :2S 003: 2S -108.239652309 Ry :2PP003: 2P* -96.596182087 Ry :2P 003: 2P -93.908900417 Ry :3S 003: 3S -12.996839037 Ry :3PP003: 3P* -9.085811317 Ry :3P 003: 3P -8.716770348 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.914021 0.000000 485343.558900 485746.472921 :RTO002: 2 6.074585 0.000000 15302.950200 15309.024785 :RTO003: 3 40.994820 0.000000 36570.167587 36611.162407 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2519148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0323233 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8036778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698598 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340333 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029326 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012864 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007018 :DIS : CHARGE DISTANCE ( 0.0012864 for atom 2 spin 1) 0.0008580 :BIG check (qbig,qrms,qtot) 0.429D-03 0.663D-03 0.858D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66600 DISTAN 0.0002060 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003768 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.9689 Expected 0.1543 Next 0.1274 All 0.9651 :INFO : Bounds 0.541D-01 0.200D+00 0.785D+00 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.067 RED 0.969 PRED 0.154 NEXT 0.127 :INFO : DMIXM and Projections 0.541D-01 0.127D+00 :DIRP : |BROYD|= 0.885D-03 |PRATT|= 0.238D-03 ANGLE= 119.8 DEGREES :DIRB : |BROYD|= 0.328D-02 |PRATT|= 0.960D-03 ANGLE= 138.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698755 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341023 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983354 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.128 0.000 0.000 122.128 partial forces TOTAL FORCE 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 0.000 122.128 partial forces TOTAL FORCE WITH 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 122.128000000 partial forces ------- Ba122.scf0 -------- --------- :ITE609:609. 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 = 0.17820E+00 :EFG001: EFG = -8.26607 *10**21 V / m**2 V20 TOT/SRF= -7.15863 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13304 0.00000 0.00000 4.13304 0.00000 0.00000 0.00000 4.13304 0.00000 0.00000 4.13304 0.00000 0.00000 0.00000 -8.26607 0.00000 0.00000 -8.26607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51029E+00 :EFG002: EFG = 1.02256 *10**21 V / m**2 V20 TOT/SRF= 0.88556 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51128 0.00000 0.00000 -0.51128 0.00000 0.00000 0.00000 -0.51128 0.00000 0.00000 -0.51128 0.00000 0.00000 0.00000 1.02256 0.00000 0.00000 1.02256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29702E+00 :EFG003: EFG = -0.30110 *10**21 V / m**2 V20 TOT/SRF= -0.26076 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15055 0.00000 0.00000 0.15055 0.00000 0.00000 0.00000 0.15055 0.00000 0.00000 0.15055 0.00000 0.00000 0.00000 -0.30110 0.00000 0.00000 -0.30110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.541 0.000 0.000 576.541 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111940E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111940E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046813E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861573E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861573E-03 :DEN : DENSITY INTEGRALS = -12241.282672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77958 -0.77958 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51963 -0.77958 -0.74006 v5,v5c,v5x -1.51963 -0.77958 -0.74006 :VZERY:v0,v0c,v0x -1.84208 -1.07963 -0.76244 v5,v5c,v5x -1.84208 -1.07963 -0.76244 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854608 -3.3854608 -3.3804596 -3.3804596 -3.3772385 :EIG00006: -3.3761571 -2.0031957 -2.0031790 -2.0031790 -2.0031692 :EIG00011: -2.0031692 -2.0031333 -2.0023014 -2.0022395 -2.0021743 :EIG00016: -2.0020920 -1.4607085 -0.4016811 -0.3576619 -0.3576619 :EIG00021: -0.3150835 -0.1766372 0.1964631 0.2978988 0.3112812 :EIG00026: 0.3112812 0.3513309 0.3778776 0.3778776 0.4538228 :EIG00031: 0.4576571 0.4964724 0.5170872 0.5170872 0.5403480 :EIG00036: 0.6200395 0.7190696 0.7255596 0.7255596 0.7897579 :EIG00041: 0.8522579 0.8794671 0.9020089 0.9596566 0.9596566 :EIG00046: 0.9784870 1.1287589 1.1332646 1.1332646 1.1677790 :EIG00051: 1.1896146 1.1953186 1.1960917 1.1960917 1.2329178 :EIG00056: 1.2329178 1.2871156 1.4078703 1.4078703 1.4771629 :EIG00061: 1.5351240 1.5642542 1.5783228 1.5904932 1.5904932 :EIG00066: 1.6492982 1.8968889 1.9006819 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303035 0.344853 2.00000000 :BAN00027: 27 0.318362 0.361595 2.00000000 :BAN00028: 28 0.334660 0.393846 2.00000000 :BAN00029: 29 0.367556 0.419612 2.00000000 :BAN00030: 30 0.402159 0.456908 2.00000000 :BAN00031: 31 0.411442 0.496566 2.00000000 :BAN00032: 32 0.425469 0.502714 2.00000000 :BAN00033: 33 0.449229 0.531077 1.94104534 :BAN00034: 34 0.461782 0.531826 1.86461089 :BAN00035: 35 0.478630 0.605836 0.12680846 :BAN00036: 36 0.485666 0.632800 0.06753530 :BAN00037: 37 0.560724 0.719070 0.00000000 :BAN00038: 38 0.568073 0.725560 0.00000000 :BAN00039: 39 0.688533 0.842899 0.00000000 :BAN00040: 40 0.754858 0.907374 0.00000000 :BAN00041: 41 0.839342 0.960828 0.00000000 Energy to separate low and high energystates: 0.12952 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00788 :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 = 0.60107 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072705 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0249 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3057 0.1875 0.3110 0.1992 0.3785 0.0240 0.4481 :VZZ001: EFG INSIDE SPHERE 1 = -8.187574 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4333 6.1728 0.0268 2.1249 4.3084 0.0000 1.2806 1.2592 1.1831 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3697 0.3153 6.0964 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.995447 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804597 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591310.0167 0.0102 0.5308 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5163 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3129 1.5736 0.3161 0.0571 0.4208 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.332526 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.437412394 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2265029998 = 26.1892574159 sum_i Sigma_oo(i)*n(i)/2= 82.015342409 *n/2= 82.0127538205 :EORB -0.70356595538 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325854977 Ry :2S 001: 2S -431.308633719 Ry :2PP001: 2P* -406.201269864 Ry :2P 001: 2P -378.143348438 Ry :3S 001: 3S -90.233006049 Ry :3PP001: 3P* -79.700153083 Ry :3P 001: 3P -74.276724089 Ry :3DD001: 3D* -55.807330807 Ry :3D 001: 3D -54.651323319 Ry :4S 001: 4S -16.878271422 Ry :4PP001: 4P* -13.050180037 Ry :4P 001: 4P -11.920024602 Ry :4DD001: 4D* -5.670286234 Ry :4D 001: 4D -5.478219886 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281406461 Ry :2S 002: 2S -59.206058810 Ry :2PP002: 2P* -50.908226367 Ry :2P 002: 2P -49.990807360 Ry :3S 002: 3S -5.874642675 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.449 0.000 0.000 -454.449 :1S 003: 1S -860.107043312 Ry :2S 003: 2S -108.239701666 Ry :2PP003: 2P* -96.596231588 Ry :2P 003: 2P -93.908949895 Ry :3S 003: 3S -12.996884357 Ry :3PP003: 3P* -9.085856323 Ry :3P 003: 3P -8.716815165 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.914329 0.000000 485343.554279 485746.468608 :RTO002: 2 6.074224 0.000000 15302.950853 15309.025077 :RTO003: 3 40.995429 0.000000 36570.167765 36611.163193 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2521744 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320529 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8037887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698755 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341023 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008449 :DIS : CHARGE DISTANCE ( 0.0015329 for atom 2 spin 1) 0.0010227 :BIG check (qbig,qrms,qtot) 0.511D-03 0.791D-03 0.102D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66615 DISTAN 0.0002414 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004534 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 1.1876 Expected 0.1274 Next 0.0959 All 1.2014 :INFO : Bounds 0.450D-01 0.200D+00 0.104D+01 0.450D-01 :DIRM : MEMORY 8/8 RESCALE 3.999 RED 1.188 PRED 0.127 NEXT 0.096 :INFO : DMIXM and Projections 0.450D-01 0.959D-01 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.228D-03 ANGLE= 130.1 DEGREES :DIRB : |BROYD|= 0.839D-03 |PRATT|= 0.959D-03 ANGLE= 143.4 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341173 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983290 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.092 0.000 0.000 122.092 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 0.000 122.092 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 122.092000000 partial forces ------- Ba122.scf0 -------- --------- :ITE610:610. 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 = 0.17819E+00 :EFG001: EFG = -8.26865 *10**21 V / m**2 V20 TOT/SRF= -7.16086 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13432 0.00000 0.00000 4.13432 0.00000 0.00000 0.00000 4.13432 0.00000 0.00000 4.13432 0.00000 0.00000 0.00000 -8.26865 0.00000 0.00000 -8.26865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51030E+00 :EFG002: EFG = 1.02559 *10**21 V / m**2 V20 TOT/SRF= 0.88819 -0.02990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51279 0.00000 0.00000 -0.51279 0.00000 0.00000 0.00000 -0.51279 0.00000 0.00000 -0.51279 0.00000 0.00000 0.00000 1.02559 0.00000 0.00000 1.02559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29701E+00 :EFG003: EFG = -0.30124 *10**21 V / m**2 V20 TOT/SRF= -0.26088 -0.00708 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15062 0.00000 0.00000 0.15062 0.00000 0.00000 0.00000 0.15062 0.00000 0.00000 0.15062 0.00000 0.00000 0.00000 -0.30124 0.00000 0.00000 -0.30124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.385 0.000 0.000 576.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111780E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047641E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862087E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862087E-03 :DEN : DENSITY INTEGRALS = -12241.282184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51965 -0.77959 -0.74006 v5,v5c,v5x -1.51965 -0.77959 -0.74006 :VZERY:v0,v0c,v0x -1.84208 -1.07963 -0.76245 v5,v5c,v5x -1.84208 -1.07963 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854515 -3.3854515 -3.3804504 -3.3804504 -3.3772361 :EIG00006: -3.3761547 -2.0032096 -2.0031926 -2.0031926 -2.0031827 :EIG00011: -2.0031827 -2.0031472 -2.0023152 -2.0022530 -2.0021881 :EIG00016: -2.0021055 -1.4607144 -0.4016851 -0.3576694 -0.3576694 :EIG00021: -0.3150829 -0.1766392 0.1964624 0.2979067 0.3112853 :EIG00026: 0.3112853 0.3513426 0.3778802 0.3778802 0.4538239 :EIG00031: 0.4576613 0.4964847 0.5170922 0.5170922 0.5403582 :EIG00036: 0.6200305 0.7190680 0.7255566 0.7255566 0.7897577 :EIG00041: 0.8522539 0.8794687 0.9020160 0.9596555 0.9596555 :EIG00046: 0.9784780 1.1287584 1.1332580 1.1332580 1.1677733 :EIG00051: 1.1896127 1.1953137 1.1960890 1.1960890 1.2329171 :EIG00056: 1.2329171 1.2871101 1.4078712 1.4078712 1.4771645 :EIG00061: 1.5351249 1.5642538 1.5783260 1.5904911 1.5904911 :EIG00066: 1.6492959 1.8968912 1.9006860 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303038 0.344853 2.00000000 :BAN00027: 27 0.318367 0.361598 2.00000000 :BAN00028: 28 0.334666 0.393854 2.00000000 :BAN00029: 29 0.367560 0.419621 2.00000000 :BAN00030: 30 0.402166 0.456910 2.00000000 :BAN00031: 31 0.411451 0.496579 2.00000000 :BAN00032: 32 0.425473 0.502713 2.00000000 :BAN00033: 33 0.449236 0.531082 1.94103370 :BAN00034: 34 0.461787 0.531831 1.86462803 :BAN00035: 35 0.478636 0.605833 0.12697623 :BAN00036: 36 0.485672 0.632797 0.06737005 :BAN00037: 37 0.560730 0.719068 0.00000000 :BAN00038: 38 0.568080 0.725557 0.00000000 :BAN00039: 39 0.688527 0.842900 0.00000000 :BAN00040: 40 0.754854 0.907368 0.00000000 :BAN00041: 41 0.839336 0.960824 0.00000000 Energy to separate low and high energystates: 0.12953 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00789 :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 = 0.60108 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0249 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3057 0.1875 0.3110 0.1992 0.3786 0.0240 0.4481 :VZZ001: EFG INSIDE SPHERE 1 = -8.188092 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032854 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4333 6.1727 0.0268 2.1249 4.3084 0.0000 1.2806 1.2591 1.1831 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: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3697 0.3153 6.0964 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.993402 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804634 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591310.0167 0.0102 0.5308 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5163 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3129 1.5737 0.3161 0.0571 0.4208 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.332664 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.437536491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2265029998 = 26.1892574159 sum_i Sigma_oo(i)*n(i)/2= 82.015342409 *n/2= 82.0127538205 :EORB -0.70356595538 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325844892 Ry :2S 001: 2S -431.308625811 Ry :2PP001: 2P* -406.201261459 Ry :2P 001: 2P -378.143340201 Ry :3S 001: 3S -90.233002758 Ry :3PP001: 3P* -79.700149567 Ry :3P 001: 3P -74.276720806 Ry :3DD001: 3D* -55.807326885 Ry :3D 001: 3D -54.651319478 Ry :4S 001: 4S -16.878273175 Ry :4PP001: 4P* -13.050181943 Ry :4P 001: 4P -11.920026725 Ry :4DD001: 4D* -5.670288769 Ry :4D 001: 4D -5.478222490 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281403728 Ry :2S 002: 2S -59.206058102 Ry :2PP002: 2P* -50.908225500 Ry :2P 002: 2P -49.990806505 Ry :3S 002: 3S -5.874636256 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.372 0.000 0.000 -454.372 :1S 003: 1S -860.107057256 Ry :2S 003: 2S -108.239715527 Ry :2PP003: 2P* -96.596245402 Ry :2P 003: 2P -93.908963714 Ry :3S 003: 3S -12.996898623 Ry :3PP003: 3P* -9.085870504 Ry :3P 003: 3P -8.716829318 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.914487 0.000000 485343.553170 485746.467657 :RTO002: 2 6.074112 0.000000 15302.950977 15309.025089 :RTO003: 3 40.995642 0.000000 36570.167772 36611.163413 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2522515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8038256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341173 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016031 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008951 :DIS : CHARGE DISTANCE ( 0.0016031 for atom 2 spin 1) 0.0010732 :BIG check (qbig,qrms,qtot) 0.534D-03 0.829D-03 0.107D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66619 DISTAN 0.0002536 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004758 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 1.0501 Expected 0.0959 Next 0.0423 All 1.0494 :INFO : Bounds 0.429D-01 0.200D+00 0.236D+01 0.429D-01 :DIRM : MEMORY 8/8 RESCALE 3.934 RED 1.050 PRED 0.096 NEXT 0.042 :INFO : DMIXM and Projections 0.429D-01 0.423D-01 :DIRP : |BROYD|= 0.142D-02 |PRATT|= 0.225D-03 ANGLE= 134.5 DEGREES :DIRB : |BROYD|= 0.498D-02 |PRATT|= 0.958D-03 ANGLE= 144.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699038 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342001 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983271 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.013 0.000 0.000 122.013 partial forces TOTAL FORCE 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 0.000 122.013 partial forces TOTAL FORCE WITH 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 122.013000000 partial forces ------- Ba122.scf0 -------- --------- :ITE611:611. 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 = 0.17814E+00 :EFG001: EFG = -8.28226 *10**21 V / m**2 V20 TOT/SRF= -7.17265 -0.04186 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14113 0.00000 0.00000 4.14113 0.00000 0.00000 0.00000 4.14113 0.00000 0.00000 4.14113 0.00000 0.00000 0.00000 -8.28226 0.00000 0.00000 -8.28226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51041E+00 :EFG002: EFG = 1.05170 *10**21 V / m**2 V20 TOT/SRF= 0.91080 -0.02969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52585 0.00000 0.00000 -0.52585 0.00000 0.00000 0.00000 -0.52585 0.00000 0.00000 -0.52585 0.00000 0.00000 0.00000 1.05170 0.00000 0.00000 1.05170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.30126 *10**21 V / m**2 V20 TOT/SRF= -0.26090 -0.00711 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15063 0.00000 0.00000 0.15063 0.00000 0.00000 0.00000 0.15063 0.00000 0.00000 0.15063 0.00000 0.00000 0.00000 -0.30126 0.00000 0.00000 -0.30126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.612 0.000 0.000 574.612 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110441E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051982E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865381E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865381E-03 :DEN : DENSITY INTEGRALS = -12241.278632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51974 -0.77968 -0.74006 v5,v5c,v5x -1.51974 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84208 -1.07963 -0.76245 v5,v5c,v5x -1.84208 -1.07963 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3853745 -3.3853745 -3.3803736 -3.3803736 -3.3772395 :EIG00006: -3.3761582 -2.0032912 -2.0032728 -2.0032728 -2.0032630 :EIG00011: -2.0032630 -2.0032288 -2.0023966 -2.0023332 -2.0022695 :EIG00016: -2.0021857 -1.4607622 -0.4017191 -0.3577264 -0.3577264 :EIG00021: -0.3150741 -0.1766493 0.1964568 0.2979704 0.3113125 :EIG00026: 0.3113125 0.3514390 0.3778997 0.3778997 0.4538214 :EIG00031: 0.4576787 0.4965844 0.5171244 0.5171244 0.5404462 :EIG00036: 0.6199647 0.7190597 0.7255347 0.7255347 0.7897577 :EIG00041: 0.8522229 0.8794754 0.9020717 0.9596481 0.9596481 :EIG00046: 0.9784120 1.1287490 1.1332043 1.1332043 1.1677253 :EIG00051: 1.1895925 1.1952695 1.1960636 1.1960636 1.2329141 :EIG00056: 1.2329141 1.2870678 1.4078758 1.4078758 1.4771774 :EIG00061: 1.5351297 1.5642504 1.5783543 1.5904715 1.5904715 :EIG00066: 1.6492745 1.8969061 1.9007155 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303064 0.344854 2.00000000 :BAN00027: 27 0.318400 0.361629 2.00000000 :BAN00028: 28 0.334707 0.393910 2.00000000 :BAN00029: 29 0.367586 0.419696 2.00000000 :BAN00030: 30 0.402221 0.456907 2.00000000 :BAN00031: 31 0.411512 0.496679 2.00000000 :BAN00032: 32 0.425499 0.502705 2.00000000 :BAN00033: 33 0.449289 0.531117 1.94093038 :BAN00034: 34 0.461817 0.531866 1.86476756 :BAN00035: 35 0.478675 0.605815 0.12697493 :BAN00036: 36 0.485718 0.632776 0.06732713 :BAN00037: 37 0.560780 0.719060 0.00000000 :BAN00038: 38 0.568134 0.725535 0.00000000 :BAN00039: 39 0.688478 0.842901 0.00000000 :BAN00040: 40 0.754821 0.907321 0.00000000 :BAN00041: 41 0.839293 0.960797 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00792 :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 = 0.60112 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0249 1.6594 3.2964 0.0000 0.0390 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7682 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3057 0.1876 0.3111 0.1993 0.3786 0.0240 0.4481 :VZZ001: EFG INSIDE SPHERE 1 = -8.191889 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4333 6.1722 0.0268 2.1249 4.3083 0.0000 1.2807 1.2587 1.1829 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3415 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3697 0.3153 6.0959 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.969162 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591610.0167 0.0102 0.5309 1.0607 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5163 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3130 1.5739 0.3161 0.0571 0.4209 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.334111 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.438079132 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2265029998 = 26.1892574159 sum_i Sigma_oo(i)*n(i)/2= 82.015342409 *n/2= 82.0127538205 :EORB -0.70356595538 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325822909 Ry :2S 001: 2S -431.308613254 Ry :2PP001: 2P* -406.201246688 Ry :2P 001: 2P -378.143326174 Ry :3S 001: 3S -90.233011169 Ry :3PP001: 3P* -79.700156960 Ry :3P 001: 3P -74.276729257 Ry :3DD001: 3D* -55.807332402 Ry :3D 001: 3D -54.651325368 Ry :4S 001: 4S -16.878304240 Ry :4PP001: 4P* -13.050213644 Ry :4P 001: 4P -11.920059353 Ry :4DD001: 4D* -5.670323074 Ry :4D 001: 4D -5.478257078 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281372230 Ry :2S 002: 2S -59.206043951 Ry :2PP002: 2P* -50.908209761 Ry :2P 002: 2P -49.990790894 Ry :3S 002: 3S -5.874589841 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.416 0.000 0.000 -453.416 :1S 003: 1S -860.107133841 Ry :2S 003: 2S -108.239792043 Ry :2PP003: 2P* -96.596321454 Ry :2P 003: 2P -93.909039821 Ry :3S 003: 3S -12.996982782 Ry :3PP003: 3P* -9.085954221 Ry :3P 003: 3P -8.716912983 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.916390 0.000000 485343.548266 485746.464656 :RTO002: 2 6.073349 0.000000 15302.951697 15309.025046 :RTO003: 3 40.996972 0.000000 36570.167668 36611.164640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2528018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0313861 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8040698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699038 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342001 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020704 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012340 :DIS : CHARGE DISTANCE ( 0.0020704 for atom 2 spin 1) 0.0014138 :BIG check (qbig,qrms,qtot) 0.690D-03 0.109D-02 0.141D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0003392 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0006206 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 1.3209 Expected 0.0423 Next 0.0342 All 1.3061 :INFO : Bounds 0.328D-01 0.200D+00 0.292D+01 0.328D-01 :DIRM : MEMORY 8/8 RESCALE 3.867 RED 1.321 PRED 0.042 NEXT 0.034 :INFO : DMIXM and Projections 0.328D-01 0.342D-01 :DIRP : |BROYD|= 0.545D-04 |PRATT|= 0.226D-03 ANGLE= 139.4 DEGREES :DIRB : |BROYD|= 0.249D-03 |PRATT|= 0.957D-03 ANGLE= 142.3 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342051 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983141 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.196 0.000 0.000 121.196 partial forces TOTAL FORCE 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 0.000 121.196 partial forces TOTAL FORCE WITH 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 121.196000000 partial forces ------- Ba122.scf0 -------- --------- :ITE612:612. 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 = 0.17813E+00 :EFG001: EFG = -8.28254 *10**21 V / m**2 V20 TOT/SRF= -7.17289 -0.04187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14127 0.00000 0.00000 4.14127 0.00000 0.00000 0.00000 4.14127 0.00000 0.00000 4.14127 0.00000 0.00000 0.00000 -8.28254 0.00000 0.00000 -8.28254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05261 *10**21 V / m**2 V20 TOT/SRF= 0.91159 -0.02967 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52631 0.00000 0.00000 -0.52631 0.00000 0.00000 0.00000 -0.52631 0.00000 0.00000 -0.52631 0.00000 0.00000 0.00000 1.05261 0.00000 0.00000 1.05261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.30032 *10**21 V / m**2 V20 TOT/SRF= -0.26008 -0.00712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15016 0.00000 0.00000 0.15016 0.00000 0.00000 0.00000 0.15016 0.00000 0.00000 0.15016 0.00000 0.00000 0.00000 -0.30032 0.00000 0.00000 -0.30032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.415 0.000 0.000 574.415 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110362E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051924E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865648E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865648E-03 :DEN : DENSITY INTEGRALS = -12241.278173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51975 -0.77968 -0.74006 v5,v5c,v5x -1.51975 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84209 -1.07963 -0.76245 v5,v5c,v5x -1.84209 -1.07963 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3853701 -3.3853701 -3.3803691 -3.3803691 -3.3772402 :EIG00006: -3.3761589 -2.0032905 -2.0032722 -2.0032722 -2.0032623 :EIG00011: -2.0032623 -2.0032281 -2.0023959 -2.0023327 -2.0022688 :EIG00016: -2.0021851 -1.4607684 -0.4017234 -0.3577327 -0.3577327 :EIG00021: -0.3150713 -0.1766481 0.1964574 0.2979752 0.3113150 :EIG00026: 0.3113150 0.3514456 0.3779023 0.3779023 0.4538209 :EIG00031: 0.4576795 0.4965907 0.5171266 0.5171266 0.5404517 :EIG00036: 0.6199592 0.7190602 0.7255340 0.7255340 0.7897584 :EIG00041: 0.8522200 0.8794757 0.9020756 0.9596468 0.9596468 :EIG00046: 0.9784058 1.1287482 1.1331979 1.1331979 1.1677189 :EIG00051: 1.1895885 1.1952633 1.1960591 1.1960591 1.2329146 :EIG00056: 1.2329146 1.2870649 1.4078750 1.4078750 1.4771789 :EIG00061: 1.5351292 1.5642501 1.5783568 1.5904686 1.5904686 :EIG00066: 1.6492714 1.8969070 1.9007177 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303066 0.344855 2.00000000 :BAN00027: 27 0.318402 0.361632 2.00000000 :BAN00028: 28 0.334711 0.393914 2.00000000 :BAN00029: 29 0.367589 0.419701 2.00000000 :BAN00030: 30 0.402225 0.456908 2.00000000 :BAN00031: 31 0.411516 0.496685 2.00000000 :BAN00032: 32 0.425501 0.502704 2.00000000 :BAN00033: 33 0.449293 0.531119 1.94092382 :BAN00034: 34 0.461819 0.531869 1.86477650 :BAN00035: 35 0.478677 0.605814 0.12697577 :BAN00036: 36 0.485721 0.632774 0.06732392 :BAN00037: 37 0.560783 0.719060 0.00000000 :BAN00038: 38 0.568137 0.725534 0.00000000 :BAN00039: 39 0.688473 0.842901 0.00000000 :BAN00040: 40 0.754818 0.907316 0.00000000 :BAN00041: 41 0.839289 0.960795 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00792 :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 = 0.60112 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0249 1.6594 3.2964 0.0000 0.0390 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7682 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3057 0.1876 0.3111 0.1993 0.3786 0.0240 0.4481 :VZZ001: EFG INSIDE SPHERE 1 = -8.192107 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4333 6.1722 0.0268 2.1249 4.3083 0.0000 1.2807 1.2586 1.1829 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3415 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3697 0.3153 6.0959 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.967706 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804884 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591610.0167 0.0102 0.5309 1.0607 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5163 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3130 1.5739 0.3161 0.0571 0.4209 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.334169 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.438003028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2265029998 = 26.1892574159 sum_i Sigma_oo(i)*n(i)/2= 82.015342409 *n/2= 82.0127538205 :EORB -0.70356595538 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325835846 Ry :2S 001: 2S -431.308625293 Ry :2PP001: 2P* -406.201258927 Ry :2P 001: 2P -378.143338346 Ry :3S 001: 3S -90.233021375 Ry :3PP001: 3P* -79.700167256 Ry :3P 001: 3P -74.276739459 Ry :3DD001: 3D* -55.807342858 Ry :3D 001: 3D -54.651335791 Ry :4S 001: 4S -16.878312367 Ry :4PP001: 4P* -13.050221702 Ry :4P 001: 4P -11.920067316 Ry :4DD001: 4D* -5.670330847 Ry :4D 001: 4D -5.478264821 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281378917 Ry :2S 002: 2S -59.206048710 Ry :2PP002: 2P* -50.908214878 Ry :2P 002: 2P -49.990795977 Ry :3S 002: 3S -5.874587473 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.304 0.000 0.000 -453.304 :1S 003: 1S -860.107133735 Ry :2S 003: 2S -108.239791420 Ry :2PP003: 2P* -96.596320903 Ry :2P 003: 2P -93.909039260 Ry :3S 003: 3S -12.996982076 Ry :3PP003: 3P* -9.085953530 Ry :3P 003: 3P -8.716912299 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.916769 0.000000 485343.548724 485746.465492 :RTO002: 2 6.073298 0.000000 15302.951839 15309.025138 :RTO003: 3 40.996961 0.000000 36570.167678 36611.164639 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2528395 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704684 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0313542 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8040761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342051 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004710 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021004 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012432 :DIS : CHARGE DISTANCE ( 0.0021004 for atom 2 spin 1) 0.0014317 :BIG check (qbig,qrms,qtot) 0.700D-03 0.110D-02 0.143D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0003429 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0006280 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 1.0114 Expected 0.0342 Next 0.0300 All 1.0119 :INFO : Bounds 0.325D-01 0.200D+00 0.333D+01 0.325D-01 :DIRM : MEMORY 8/8 RESCALE 3.804 RED 1.011 PRED 0.034 NEXT 0.030 :INFO : DMIXM and Projections 0.325D-01 0.300D-01 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.222D-03 ANGLE= 27.5 DEGREES :DIRB : |BROYD|= 0.664D-02 |PRATT|= 0.957D-03 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562907 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699006 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340719 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983133 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.111 0.000 0.000 121.111 partial forces TOTAL FORCE 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 0.000 121.111 partial forces TOTAL FORCE WITH 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 121.111000000 partial forces ------- Ba122.scf0 -------- --------- :ITE613:613. 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 = 0.17823E+00 :EFG001: EFG = -8.26640 *10**21 V / m**2 V20 TOT/SRF= -7.15891 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13320 0.00000 0.00000 4.13320 0.00000 0.00000 0.00000 4.13320 0.00000 0.00000 4.13320 0.00000 0.00000 0.00000 -8.26640 0.00000 0.00000 -8.26640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51026E+00 :EFG002: EFG = 1.02906 *10**21 V / m**2 V20 TOT/SRF= 0.89119 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51453 0.00000 0.00000 -0.51453 0.00000 0.00000 0.00000 -0.51453 0.00000 0.00000 -0.51453 0.00000 0.00000 0.00000 1.02906 0.00000 0.00000 1.02906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29700E+00 :EFG003: EFG = -0.31057 *10**21 V / m**2 V20 TOT/SRF= -0.26896 -0.00706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15529 0.00000 0.00000 0.15529 0.00000 0.00000 0.00000 0.15529 0.00000 0.00000 0.15529 0.00000 0.00000 0.00000 -0.31057 0.00000 0.00000 -0.31057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.272 0.000 0.000 577.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111961E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048582E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048582E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860086E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860086E-03 :DEN : DENSITY INTEGRALS = -12241.285508 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77954 -0.77954 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51961 -0.77954 -0.74006 v5,v5c,v5x -1.51961 -0.77954 -0.74006 :VZERY:v0,v0c,v0x -1.84208 -1.07963 -0.76244 v5,v5c,v5x -1.84208 -1.07963 -0.76244 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854653 -3.3854653 -3.3804640 -3.3804640 -3.3772503 :EIG00006: -3.3761689 -2.0032330 -2.0032151 -2.0032151 -2.0032052 :EIG00011: -2.0032052 -2.0031706 -2.0023387 -2.0022750 -2.0022116 :EIG00016: -2.0021275 -1.4606711 -0.4016560 -0.3576257 -0.3576257 :EIG00021: -0.3151056 -0.1766521 0.1964540 0.2978836 0.3112655 :EIG00026: 0.3112655 0.3513160 0.3778604 0.3778604 0.4538180 :EIG00031: 0.4576464 0.4964616 0.5170757 0.5170757 0.5403409 :EIG00036: 0.6200630 0.7190615 0.7255545 0.7255545 0.7897519 :EIG00041: 0.8522710 0.8794625 0.9019976 0.9596664 0.9596664 :EIG00046: 0.9785173 1.1287588 1.1333004 1.1333004 1.1678171 :EIG00051: 1.1896409 1.1953553 1.1961223 1.1961223 1.2329118 :EIG00056: 1.2329118 1.2871235 1.4078790 1.4078790 1.4771532 :EIG00061: 1.5351297 1.5642554 1.5783132 1.5905108 1.5905108 :EIG00066: 1.6493166 1.8968855 1.9006730 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303019 0.344843 2.00000000 :BAN00027: 27 0.318347 0.361582 2.00000000 :BAN00028: 28 0.334643 0.393831 2.00000000 :BAN00029: 29 0.367540 0.419598 2.00000000 :BAN00030: 30 0.402143 0.456903 2.00000000 :BAN00031: 31 0.411425 0.496555 2.00000000 :BAN00032: 32 0.425459 0.502717 2.00000000 :BAN00033: 33 0.449217 0.531064 1.94106035 :BAN00034: 34 0.461769 0.531813 1.86461778 :BAN00035: 35 0.478617 0.605839 0.12695859 :BAN00036: 36 0.485657 0.632802 0.06736327 :BAN00037: 37 0.560715 0.719062 0.00000000 :BAN00038: 38 0.568063 0.725554 0.00000000 :BAN00039: 39 0.688552 0.842904 0.00000000 :BAN00040: 40 0.754872 0.907393 0.00000000 :BAN00041: 41 0.839358 0.960837 0.00000000 Energy to separate low and high energystates: 0.12950 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00788 :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 = 0.60106 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2044 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3057 0.1876 0.3110 0.1992 0.3785 0.0240 0.4481 :VZZ001: EFG INSIDE SPHERE 1 = -8.187289 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4333 6.1728 0.0268 2.1250 4.3084 0.0000 1.2806 1.2592 1.1830 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3697 0.3153 6.0965 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.992363 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804635 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591310.0167 0.0102 0.5308 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0027 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3129 1.5736 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.332979 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.438342725 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2265029998 = 26.1892574159 sum_i Sigma_oo(i)*n(i)/2= 82.015342409 *n/2= 82.0127538205 :EORB -0.70356595538 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325739354 Ry :2S 001: 2S -431.308528525 Ry :2PP001: 2P* -406.201162269 Ry :2P 001: 2P -378.143241654 Ry :3S 001: 3S -90.232923361 Ry :3PP001: 3P* -79.700069298 Ry :3P 001: 3P -74.276641447 Ry :3DD001: 3D* -55.807245027 Ry :3D 001: 3D -54.651237940 Ry :4S 001: 4S -16.878213740 Ry :4PP001: 4P* -13.050123113 Ry :4P 001: 4P -11.919968754 Ry :4DD001: 4D* -5.670232417 Ry :4D 001: 4D -5.478166405 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281317056 Ry :2S 002: 2S -59.206000636 Ry :2PP002: 2P* -50.908163313 Ry :2P 002: 2P -49.990744754 Ry :3S 002: 3S -5.874647738 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.862 0.000 0.000 -454.862 :1S 003: 1S -860.107067366 Ry :2S 003: 2S -108.239731636 Ry :2PP003: 2P* -96.596260456 Ry :2P 003: 2P -93.908978905 Ry :3S 003: 3S -12.996922240 Ry :3PP003: 3P* -9.085893925 Ry :3P 003: 3P -8.716852761 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.911741 0.000000 485343.548848 485746.460589 :RTO002: 2 6.074399 0.000000 15302.949630 15309.024030 :RTO003: 3 40.996070 0.000000 36570.167499 36611.163569 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2520237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702323 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0321301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8038262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562907 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699006 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340719 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002837 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014165 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008973 :DIS : CHARGE DISTANCE ( 0.0014165 for atom 2 spin 1) 0.0009822 :BIG check (qbig,qrms,qtot) 0.472D-03 0.755D-03 0.982D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66625 DISTAN 0.0002379 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004346 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.6930 Expected 0.0300 Next 0.0398 All 0.6921 :INFO : Bounds 0.469D-01 0.200D+00 0.251D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 3.743 RED 0.693 PRED 0.030 NEXT 0.040 :INFO : DMIXM and Projections 0.469D-01 0.398D-01 :DIRP : |BROYD|= 0.245D-03 |PRATT|= 0.219D-03 ANGLE= 145.3 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.956D-03 ANGLE= 145.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562926 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340931 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028106 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983308 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.410 0.000 0.000 122.410 partial forces TOTAL FORCE 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 0.000 122.410 partial forces TOTAL FORCE WITH 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 122.410000000 partial forces ------- Ba122.scf0 -------- --------- :ITE614:614. 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 = 0.17821E+00 :EFG001: EFG = -8.26915 *10**21 V / m**2 V20 TOT/SRF= -7.16130 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13458 0.00000 0.00000 4.13458 0.00000 0.00000 0.00000 4.13458 0.00000 0.00000 4.13458 0.00000 0.00000 0.00000 -8.26915 0.00000 0.00000 -8.26915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51029E+00 :EFG002: EFG = 1.03290 *10**21 V / m**2 V20 TOT/SRF= 0.89451 -0.02995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51645 0.00000 0.00000 -0.51645 0.00000 0.00000 0.00000 -0.51645 0.00000 0.00000 -0.51645 0.00000 0.00000 0.00000 1.03290 0.00000 0.00000 1.03290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29700E+00 :EFG003: EFG = -0.30962 *10**21 V / m**2 V20 TOT/SRF= -0.26814 -0.00706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15481 0.00000 0.00000 0.15481 0.00000 0.00000 0.00000 0.15481 0.00000 0.00000 0.15481 0.00000 0.00000 0.00000 -0.30962 0.00000 0.00000 -0.30962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.823 0.000 0.000 576.823 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111729E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111729E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049312E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860883E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860883E-03 :DEN : DENSITY INTEGRALS = -12241.284448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51963 -0.77957 -0.74006 v5,v5c,v5x -1.51963 -0.77957 -0.74006 :VZERY:v0,v0c,v0x -1.84208 -1.07963 -0.76244 v5,v5c,v5x -1.84208 -1.07963 -0.76244 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854497 -3.3854497 -3.3804484 -3.3804484 -3.3772471 :EIG00006: -3.3761657 -2.0032422 -2.0032241 -2.0032241 -2.0032142 :EIG00011: -2.0032142 -2.0031798 -2.0023479 -2.0022840 -2.0022208 :EIG00016: -2.0021365 -1.4606877 -0.4016673 -0.3576439 -0.3576439 :EIG00021: -0.3150999 -0.1766514 0.1964545 0.2978983 0.3112741 :EIG00026: 0.3112741 0.3513369 0.3778676 0.3778676 0.4538194 :EIG00031: 0.4576530 0.4964825 0.5170846 0.5170846 0.5403589 :EIG00036: 0.6200457 0.7190614 0.7255516 0.7255516 0.7897530 :EIG00041: 0.8522625 0.8794651 0.9020104 0.9596629 0.9596629 :EIG00046: 0.9784986 1.1287577 1.1332831 1.1332831 1.1678005 :EIG00051: 1.1896319 1.1953399 1.1961115 1.1961115 1.2329123 :EIG00056: 1.2329123 1.2871141 1.4078780 1.4078780 1.4771573 :EIG00061: 1.5351294 1.5642547 1.5783206 1.5905038 1.5905038 :EIG00066: 1.6493091 1.8968893 1.9006802 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303028 0.344845 2.00000000 :BAN00027: 27 0.318357 0.361590 2.00000000 :BAN00028: 28 0.334654 0.393845 2.00000000 :BAN00029: 29 0.367549 0.419615 2.00000000 :BAN00030: 30 0.402157 0.456905 2.00000000 :BAN00031: 31 0.411441 0.496576 2.00000000 :BAN00032: 32 0.425466 0.502715 2.00000000 :BAN00033: 33 0.449228 0.531073 1.94103866 :BAN00034: 34 0.461778 0.531822 1.86464221 :BAN00035: 35 0.478628 0.605835 0.12696260 :BAN00036: 36 0.485668 0.632798 0.06735916 :BAN00037: 37 0.560726 0.719061 0.00000000 :BAN00038: 38 0.568076 0.725552 0.00000000 :BAN00039: 39 0.688539 0.842903 0.00000000 :BAN00040: 40 0.754863 0.907380 0.00000000 :BAN00041: 41 0.839347 0.960830 0.00000000 Energy to separate low and high energystates: 0.12951 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00788 :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 = 0.60107 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072667 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3057 0.1876 0.3110 0.1992 0.3785 0.0240 0.4481 :VZZ001: EFG INSIDE SPHERE 1 = -8.188076 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4333 6.1727 0.0268 2.1249 4.3084 0.0000 1.2807 1.2591 1.1830 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3697 0.3153 6.0964 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.988835 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804676 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591410.0167 0.0102 0.5308 1.0606 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3129 1.5737 0.3161 0.0571 0.4208 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.333167 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.438271033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2265029998 = 26.1892574159 sum_i Sigma_oo(i)*n(i)/2= 82.015342409 *n/2= 82.0127538205 :EORB -0.70356595538 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325752931 Ry :2S 001: 2S -431.308542597 Ry :2PP001: 2P* -406.201176216 Ry :2P 001: 2P -378.143255642 Ry :3S 001: 3S -90.232938649 Ry :3PP001: 3P* -79.700084528 Ry :3P 001: 3P -74.276656736 Ry :3DD001: 3D* -55.807260145 Ry :3D 001: 3D -54.651253079 Ry :4S 001: 4S -16.878230186 Ry :4PP001: 4P* -13.050139577 Ry :4P 001: 4P -11.919985253 Ry :4DD001: 4D* -5.670248954 Ry :4D 001: 4D -5.478182950 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281323403 Ry :2S 002: 2S -59.206005781 Ry :2PP002: 2P* -50.908168861 Ry :2P 002: 2P -49.990750262 Ry :3S 002: 3S -5.874637273 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.620 0.000 0.000 -454.620 :1S 003: 1S -860.107076292 Ry :2S 003: 2S -108.239740100 Ry :2PP003: 2P* -96.596268918 Ry :2P 003: 2P -93.908987367 Ry :3S 003: 3S -12.996931739 Ry :3PP003: 3P* -9.085903378 Ry :3P 003: 3P -8.716862214 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.912600 0.000000 485343.548600 485746.461200 :RTO002: 2 6.074218 0.000000 15302.949958 15309.024176 :RTO003: 3 40.996212 0.000000 36570.167490 36611.163702 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2521613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0319999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8038672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562926 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340931 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028106 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003165 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015284 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009534 :DIS : CHARGE DISTANCE ( 0.0015284 for atom 2 spin 1) 0.0010560 :BIG check (qbig,qrms,qtot) 0.509D-03 0.812D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66629 DISTAN 0.0002549 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004657 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 1.0714 Expected 0.0398 Next 0.0275 All 1.0715 :INFO : Bounds 0.438D-01 0.200D+00 0.364D+01 0.438D-01 :DIRM : MEMORY 8/8 RESCALE 3.685 RED 1.071 PRED 0.040 NEXT 0.027 :INFO : DMIXM and Projections 0.438D-01 0.275D-01 :DIRP : |BROYD|= 0.562D-03 |PRATT|= 0.216D-03 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.272D-02 |PRATT|= 0.955D-03 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698836 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340381 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983279 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.203 0.000 0.000 122.203 partial forces TOTAL FORCE 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 0.000 122.203 partial forces TOTAL FORCE WITH 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 122.203000000 partial forces ------- Ba122.scf0 -------- --------- :ITE615:615. 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 = 0.17823E+00 :EFG001: EFG = -8.26217 *10**21 V / m**2 V20 TOT/SRF= -7.15525 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13109 0.00000 0.00000 4.13109 0.00000 0.00000 0.00000 4.13109 0.00000 0.00000 4.13109 0.00000 0.00000 0.00000 -8.26217 0.00000 0.00000 -8.26217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.02342 *10**21 V / m**2 V20 TOT/SRF= 0.88630 -0.03007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51171 0.00000 0.00000 -0.51171 0.00000 0.00000 0.00000 -0.51171 0.00000 0.00000 -0.51171 0.00000 0.00000 0.00000 1.02342 0.00000 0.00000 1.02342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29702E+00 :EFG003: EFG = -0.31552 *10**21 V / m**2 V20 TOT/SRF= -0.27325 -0.00704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15776 0.00000 0.00000 0.15776 0.00000 0.00000 0.00000 0.15776 0.00000 0.00000 0.15776 0.00000 0.00000 0.00000 -0.31552 0.00000 0.00000 -0.31552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.594 0.000 0.000 577.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112461E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112461E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048383E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858335E-03 :DEN : DENSITY INTEGRALS = -12241.287054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77953 -0.77953 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51960 -0.77953 -0.74006 v5,v5c,v5x -1.51960 -0.77953 -0.74006 :VZERY:v0,v0c,v0x -1.84207 -1.07963 -0.76244 v5,v5c,v5x -1.84207 -1.07963 -0.76244 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854847 -3.3854847 -3.3804833 -3.3804833 -3.3772468 :EIG00006: -3.3761653 -2.0032021 -2.0031838 -2.0031838 -2.0031740 :EIG00011: -2.0031740 -2.0031397 -2.0023078 -2.0022434 -2.0021808 :EIG00016: -2.0020959 -1.4606693 -0.4016534 -0.3576209 -0.3576209 :EIG00021: -0.3151035 -0.1766464 0.1964555 0.2978676 0.3112618 :EIG00026: 0.3112618 0.3512920 0.3778592 0.3778592 0.4538205 :EIG00031: 0.4576452 0.4964357 0.5170697 0.5170697 0.5403191 :EIG00036: 0.6200748 0.7190656 0.7255626 0.7255626 0.7897534 :EIG00041: 0.8522756 0.8794623 0.9019851 0.9596650 0.9596650 :EIG00046: 0.9785274 1.1287640 1.1333052 1.1333052 1.1678198 :EIG00051: 1.1896383 1.1953574 1.1961205 1.1961205 1.2329135 :EIG00056: 1.2329135 1.2871342 1.4078741 1.4078741 1.4771503 :EIG00061: 1.5351259 1.5642571 1.5783094 1.5905118 1.5905118 :EIG00066: 1.6493179 1.8968841 1.9006652 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303016 0.344846 2.00000000 :BAN00027: 27 0.318342 0.361577 2.00000000 :BAN00028: 28 0.334635 0.393818 2.00000000 :BAN00029: 29 0.367537 0.419581 2.00000000 :BAN00030: 30 0.402131 0.456906 2.00000000 :BAN00031: 31 0.411411 0.496529 2.00000000 :BAN00032: 32 0.425454 0.502719 2.00000000 :BAN00033: 33 0.449207 0.531057 1.94108619 :BAN00034: 34 0.461764 0.531806 1.86457496 :BAN00035: 35 0.478610 0.605843 0.12696111 :BAN00036: 36 0.485646 0.632808 0.06737774 :BAN00037: 37 0.560703 0.719066 0.00000000 :BAN00038: 38 0.568051 0.725563 0.00000000 :BAN00039: 39 0.688559 0.842903 0.00000000 :BAN00040: 40 0.754877 0.907400 0.00000000 :BAN00041: 41 0.839366 0.960842 0.00000000 Energy to separate low and high energystates: 0.12950 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00787 :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 = 0.60105 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2044 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3057 0.1875 0.3110 0.1991 0.3785 0.0240 0.4481 :VZZ001: EFG INSIDE SPHERE 1 = -8.186401 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033162 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4333 6.1730 0.0268 2.1249 4.3084 0.0000 1.2806 1.2593 1.1831 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3697 0.3152 6.0966 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.999308 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804557 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591310.0167 0.0102 0.5308 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0027 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3129 1.5736 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.332546 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.437986477 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2265029998 = 26.1892574159 sum_i Sigma_oo(i)*n(i)/2= 82.015342409 *n/2= 82.0127538205 :EORB -0.70356595538 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325751608 Ry :2S 001: 2S -431.308539307 Ry :2PP001: 2P* -406.201173350 Ry :2P 001: 2P -378.143252631 Ry :3S 001: 3S -90.232931598 Ry :3PP001: 3P* -79.700077660 Ry :3P 001: 3P -74.276649679 Ry :3DD001: 3D* -55.807253596 Ry :3D 001: 3D -54.651246464 Ry :4S 001: 4S -16.878218746 Ry :4PP001: 4P* -13.050127959 Ry :4P 001: 4P -11.919973402 Ry :4DD001: 4D* -5.670236566 Ry :4D 001: 4D -5.478170481 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281305138 Ry :2S 002: 2S -59.205990955 Ry :2PP002: 2P* -50.908153001 Ry :2P 002: 2P -49.990734504 Ry :3S 002: 3S -5.874658427 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.044 0.000 0.000 -455.044 :1S 003: 1S -860.107023084 Ry :2S 003: 2S -108.239692076 Ry :2PP003: 2P* -96.596220161 Ry :2P 003: 2P -93.908938709 Ry :3S 003: 3S -12.996889902 Ry :3PP003: 3P* -9.085861701 Ry :3P 003: 3P -8.716820686 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.911986 0.000000 485343.549604 485746.461590 :RTO002: 2 6.074589 0.000000 15302.949279 15309.023869 :RTO003: 3 40.995584 0.000000 36570.167189 36611.162772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2518998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0322762 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8037487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698836 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340381 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012851 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007891 :DIS : CHARGE DISTANCE ( 0.0012851 for atom 2 spin 1) 0.0008855 :BIG check (qbig,qrms,qtot) 0.428D-03 0.680D-03 0.886D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0002121 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003878 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.8326 Expected 0.0275 Next 0.0476 All 0.8328 :INFO : Bounds 0.526D-01 0.200D+00 0.210D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 0.833 PRED 0.027 NEXT 0.048 :INFO : DMIXM and Projections 0.526D-01 0.476D-01 :DIRP : |BROYD|= 0.298D-02 |PRATT|= 0.234D-03 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.133D-01 |PRATT|= 0.959D-03 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983341 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.550 0.000 0.000 122.550 partial forces TOTAL FORCE 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 0.000 122.550 partial forces TOTAL FORCE WITH 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 122.550000000 partial forces ------- Ba122.scf0 -------- --------- :ITE616:616. 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 = 0.17838E+00 :EFG001: EFG = -8.22798 *10**21 V / m**2 V20 TOT/SRF= -7.12564 -0.04151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11399 0.00000 0.00000 4.11399 0.00000 0.00000 0.00000 4.11399 0.00000 0.00000 4.11399 0.00000 0.00000 0.00000 -8.22798 0.00000 0.00000 -8.22798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50996E+00 :EFG002: EFG = 0.97816 *10**21 V / m**2 V20 TOT/SRF= 0.84711 -0.03070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48908 0.00000 0.00000 -0.48908 0.00000 0.00000 0.00000 -0.48908 0.00000 0.00000 -0.48908 0.00000 0.00000 0.00000 0.97816 0.00000 0.00000 0.97816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.34116 *10**21 V / m**2 V20 TOT/SRF= -0.29545 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17058 0.00000 0.00000 0.17058 0.00000 0.00000 0.00000 0.17058 0.00000 0.00000 0.17058 0.00000 0.00000 0.00000 -0.34116 0.00000 0.00000 -0.34116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 582.107 0.000 0.000 582.107 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115827E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115827E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042999E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042999E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3846466E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3846466E-03 :DEN : DENSITY INTEGRALS = -12241.300023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77931 -0.77931 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51938 -0.77931 -0.74007 v5,v5c,v5x -1.51938 -0.77931 -0.74007 :VZERY:v0,v0c,v0x -1.84205 -1.07964 -0.76242 v5,v5c,v5x -1.84205 -1.07964 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856715 -3.3856715 -3.3806695 -3.3806695 -3.3772677 :EIG00006: -3.3761860 -2.0030419 -2.0030235 -2.0030235 -2.0030136 :EIG00011: -2.0030136 -2.0029795 -2.0021482 -2.0020815 -2.0020212 :EIG00016: -2.0019340 -1.4605344 -0.4015564 -0.3574648 -0.3574648 :EIG00021: -0.3151429 -0.1766362 0.1964540 0.2977012 0.3111802 :EIG00026: 0.3111802 0.3510513 0.3777970 0.3777970 0.4538139 :EIG00031: 0.4575864 0.4961890 0.5169787 0.5169787 0.5401072 :EIG00036: 0.6202444 0.7190771 0.7256071 0.7256071 0.7897490 :EIG00041: 0.8523548 0.8794402 0.9018459 0.9596879 0.9596879 :EIG00046: 0.9787033 1.1287892 1.1334542 1.1334542 1.1679578 :EIG00051: 1.1897005 1.1954853 1.1962000 1.1962000 1.2329143 :EIG00056: 1.2329143 1.2872392 1.4078665 1.4078665 1.4771083 :EIG00061: 1.5351161 1.5642687 1.5782395 1.5905692 1.5905692 :EIG00066: 1.6493803 1.8968515 1.9005850 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302941 0.344836 2.00000000 :BAN00027: 27 0.318249 0.361494 2.00000000 :BAN00028: 28 0.334520 0.393668 2.00000000 :BAN00029: 29 0.367459 0.419391 2.00000000 :BAN00030: 30 0.401984 0.456898 2.00000000 :BAN00031: 31 0.411247 0.496282 2.00000000 :BAN00032: 32 0.425378 0.502739 2.00000000 :BAN00033: 33 0.449089 0.530960 1.94134213 :BAN00034: 34 0.461674 0.531708 1.86426281 :BAN00035: 35 0.478498 0.605884 0.12694115 :BAN00036: 36 0.485526 0.632858 0.06745391 :BAN00037: 37 0.560573 0.719077 0.00000000 :BAN00038: 38 0.567911 0.725607 0.00000000 :BAN00039: 39 0.688684 0.842904 0.00000000 :BAN00040: 40 0.754962 0.907521 0.00000000 :BAN00041: 41 0.839477 0.960909 0.00000000 Energy to separate low and high energystates: 0.12941 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00778 :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 = 0.60094 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4527 4.7682 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1875 0.3109 0.1989 0.3784 0.0239 0.4482 :VZZ001: EFG INSIDE SPHERE 1 = -8.177764 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4334 6.1742 0.0268 2.1249 4.3085 0.0000 1.2805 1.2604 1.1834 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2718 6.0637 -3.3417 0.0765 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3039 0.2812 0.3698 0.3152 6.0978 0.4389 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.047785 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803998 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590710.0167 0.0102 0.5306 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2322 0.0178 -0.3569 9.9596 -2.0025 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3127 1.5730 0.3160 0.0571 0.4206 0.0098 0.4397 :VZZ003: EFG INSIDE SPHERE 3 = -0.329695 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.437722769 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2265029998 = 26.1892574159 sum_i Sigma_oo(i)*n(i)/2= 82.015342409 *n/2= 82.0127538205 :EORB -0.70356595538 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325664948 Ry :2S 001: 2S -431.308446908 Ry :2PP001: 2P* -406.201082224 Ry :2P 001: 2P -378.143161073 Ry :3S 001: 3S -90.232827742 Ry :3PP001: 3P* -79.699974356 Ry :3P 001: 3P -74.276545808 Ry :3DD001: 3D* -55.807151279 Ry :3D 001: 3D -54.651143945 Ry :4S 001: 4S -16.878102236 Ry :4PP001: 4P* -13.050010979 Ry :4P 001: 4P -11.919855795 Ry :4DD001: 4D* -5.670117561 Ry :4D 001: 4D -5.478051261 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281215566 Ry :2S 002: 2S -59.205922948 Ry :2PP002: 2P* -50.908079171 Ry :2P 002: 2P -49.990661249 Ry :3S 002: 3S -5.874779078 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.510 0.000 0.000 -457.510 :1S 003: 1S -860.106819071 Ry :2S 003: 2S -108.239508104 Ry :2PP003: 2P* -96.596033583 Ry :2P 003: 2P -93.908752485 Ry :3S 003: 3S -12.996722933 Ry :3PP003: 3P* -9.085695363 Ry :3P 003: 3P -8.716654810 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905935 0.000000 485343.552499 485746.458433 :RTO002: 2 6.076570 0.000000 15302.945609 15309.022179 :RTO003: 3 40.993058 0.000000 36570.166199 36611.159257 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337654 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031892 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000228 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000514 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000294 :DIS : CHARGE DISTANCE ( 0.0000514 for atom 2 spin 1) 0.0000369 :BIG check (qbig,qrms,qtot) 0.171D-04 0.274D-04 0.369D-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 15.66594 DISTAN 0.0000134 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000165 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.0538 Expected 0.0476 Next 0.9925 All 0.0439 :INFO : Bounds 0.105D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.894 RED 0.054 PRED 0.048 NEXT 0.992 :INFO : DMIXM and Projections 0.101D+00 0.992D+00 :DIRP : |BROYD|= 0.436D-04 |PRATT|= 0.276D-04 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.925D-04 |PRATT|= 0.806D-04 ANGLE= 18.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337627 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983679 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.597 0.000 0.000 124.597 partial forces TOTAL FORCE 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 0.000 124.597 partial forces TOTAL FORCE WITH 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 124.597000000 partial forces ------- Ba122.scf0 -------- --------- :ITE617:617. 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 = 0.17838E+00 :EFG001: EFG = -8.22762 *10**21 V / m**2 V20 TOT/SRF= -7.12533 -0.04151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11381 0.00000 0.00000 4.11381 0.00000 0.00000 0.00000 4.11381 0.00000 0.00000 4.11381 0.00000 0.00000 0.00000 -8.22762 0.00000 0.00000 -8.22762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50996E+00 :EFG002: EFG = 0.97921 *10**21 V / m**2 V20 TOT/SRF= 0.84802 -0.03070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48960 0.00000 0.00000 -0.48960 0.00000 0.00000 0.00000 -0.48960 0.00000 0.00000 -0.48960 0.00000 0.00000 0.00000 0.97921 0.00000 0.00000 0.97921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.34163 *10**21 V / m**2 V20 TOT/SRF= -0.29586 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17081 0.00000 0.00000 0.17081 0.00000 0.00000 0.00000 0.17081 0.00000 0.00000 0.17081 0.00000 0.00000 0.00000 -0.34163 0.00000 0.00000 -0.34163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 582.103 0.000 0.000 582.103 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115910E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115910E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043236E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3846353E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3846353E-03 :DEN : DENSITY INTEGRALS = -12241.299930 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77931 -0.77931 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51938 -0.77931 -0.74007 v5,v5c,v5x -1.51938 -0.77931 -0.74007 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856719 -3.3856719 -3.3806699 -3.3806699 -3.3772697 :EIG00006: -3.3761880 -2.0030442 -2.0030255 -2.0030255 -2.0030157 :EIG00011: -2.0030157 -2.0029818 -2.0021505 -2.0020834 -2.0020235 :EIG00016: -2.0019360 -1.4605333 -0.4015557 -0.3574639 -0.3574639 :EIG00021: -0.3151431 -0.1766363 0.1964538 0.2977011 0.3111795 :EIG00026: 0.3111795 0.3510510 0.3777965 0.3777965 0.4538131 :EIG00031: 0.4575853 0.4961888 0.5169779 0.5169779 0.5401070 :EIG00036: 0.6202447 0.7190771 0.7256066 0.7256066 0.7897489 :EIG00041: 0.8523550 0.8794399 0.9018457 0.9596881 0.9596881 :EIG00046: 0.9787039 1.1287892 1.1334552 1.1334552 1.1679590 :EIG00051: 1.1897014 1.1954866 1.1962011 1.1962011 1.2329142 :EIG00056: 1.2329142 1.2872395 1.4078671 1.4078671 1.4771082 :EIG00061: 1.5351164 1.5642689 1.5782392 1.5905698 1.5905698 :EIG00066: 1.6493810 1.8968517 1.9005849 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302940 0.344836 2.00000000 :BAN00027: 27 0.318248 0.361494 2.00000000 :BAN00028: 28 0.334520 0.393668 2.00000000 :BAN00029: 29 0.367458 0.419391 2.00000000 :BAN00030: 30 0.401984 0.456897 2.00000000 :BAN00031: 31 0.411246 0.496282 2.00000000 :BAN00032: 32 0.425378 0.502739 2.00000000 :BAN00033: 33 0.449088 0.530959 1.94134293 :BAN00034: 34 0.461672 0.531707 1.86426469 :BAN00035: 35 0.478497 0.605884 0.12694043 :BAN00036: 36 0.485525 0.632857 0.06745195 :BAN00037: 37 0.560572 0.719077 0.00000000 :BAN00038: 38 0.567911 0.725607 0.00000000 :BAN00039: 39 0.688684 0.842904 0.00000000 :BAN00040: 40 0.754962 0.907521 0.00000000 :BAN00041: 41 0.839477 0.960910 0.00000000 Energy to separate low and high energystates: 0.12941 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00778 :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 = 0.60073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4527 4.7682 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3108 0.1986 0.3780 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.206008 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4334 6.1763 0.0268 2.1248 4.3086 0.0000 1.2792 1.2650 1.1806 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2718 6.0637 -3.3417 0.0765 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3697 0.3150 6.0998 0.4388 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 1.125670 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803281 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0167 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2322 0.0178 -0.3569 9.9596 -2.0025 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3123 1.5723 0.3159 0.0571 0.4204 0.0098 0.4396 :VZZ003: EFG INSIDE SPHERE 3 = -0.319661 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439935927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2666868045 = 26.1939642947 sum_i Sigma_oo(i)*n(i)/2= 82.0449320009 *n/2= 82.0682846826 :EORB -0.70582193141 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325660172 Ry :2S 001: 2S -431.308442554 Ry :2PP001: 2P* -406.201077780 Ry :2P 001: 2P -378.143156659 Ry :3S 001: 3S -90.232824190 Ry :3PP001: 3P* -79.699970763 Ry :3P 001: 3P -74.276542258 Ry :3DD001: 3D* -55.807147618 Ry :3D 001: 3D -54.651140299 Ry :4S 001: 4S -16.878099742 Ry :4PP001: 4P* -13.050008527 Ry :4P 001: 4P -11.919853396 Ry :4DD001: 4D* -5.670115287 Ry :4D 001: 4D -5.478049005 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281218987 Ry :2S 002: 2S -59.205925393 Ry :2PP002: 2P* -50.908081753 Ry :2P 002: 2P -49.990663819 Ry :3S 002: 3S -5.874780066 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.513 0.000 0.000 -457.513 :1S 003: 1S -860.106823972 Ry :2S 003: 2S -108.239512530 Ry :2PP003: 2P* -96.596038115 Ry :2P 003: 2P -93.908757002 Ry :3S 003: 3S -12.996725285 Ry :3PP003: 3P* -9.085697679 Ry :3P 003: 3P -8.716657079 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895956 0.000000 485343.552274 485746.448229 :RTO002: 2 6.075483 0.000000 15302.945644 15309.021128 :RTO003: 3 40.990420 0.000000 36570.166268 36611.156689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2484268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694105 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356925 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337627 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003501 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013549 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006413 :DIS : CHARGE DISTANCE ( 0.0013549 for atom 2 spin 1) 0.0008685 :BIG check (qbig,qrms,qtot) 0.452D-03 0.679D-03 0.869D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66596 DISTAN 0.0001617 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0004138 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 19.7094 Expected 0.9925 Next 0.0368 All 23.9299 :INFO : Bounds 0.504D-01 0.200D+00 0.271D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.954 RED 19.709 PRED 0.992 NEXT 0.037 :INFO : DMIXM and Projections 0.504D-01 0.368D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.169D-03 ANGLE= 37.0 DEGREES :DIRB : |BROYD|= 0.574D-03 |PRATT|= 0.966D-03 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337756 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031657 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988090 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.590 0.000 0.000 124.590 partial forces TOTAL FORCE 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 0.000 124.590 partial forces TOTAL FORCE WITH 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 124.590000000 partial forces ------- Ba122.scf0 -------- --------- :ITE618:618. 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 = 0.17837E+00 :EFG001: EFG = -8.22931 *10**21 V / m**2 V20 TOT/SRF= -7.12679 -0.04152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11466 0.00000 0.00000 4.11466 0.00000 0.00000 0.00000 4.11466 0.00000 0.00000 4.11466 0.00000 0.00000 0.00000 -8.22931 0.00000 0.00000 -8.22931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50997E+00 :EFG002: EFG = 0.98064 *10**21 V / m**2 V20 TOT/SRF= 0.84926 -0.03068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49032 0.00000 0.00000 -0.49032 0.00000 0.00000 0.00000 -0.49032 0.00000 0.00000 -0.49032 0.00000 0.00000 0.00000 0.98064 0.00000 0.00000 0.98064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.34008 *10**21 V / m**2 V20 TOT/SRF= -0.29452 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17004 0.00000 0.00000 0.17004 0.00000 0.00000 0.00000 0.17004 0.00000 0.00000 0.17004 0.00000 0.00000 0.00000 -0.34008 0.00000 0.00000 -0.34008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 581.943 0.000 0.000 581.943 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115721E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043277E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043277E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3846958E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3846958E-03 :DEN : DENSITY INTEGRALS = -12241.299546 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77932 -0.77932 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51939 -0.77932 -0.74007 v5,v5c,v5x -1.51939 -0.77932 -0.74007 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856620 -3.3856620 -3.3806600 -3.3806600 -3.3772663 :EIG00006: -3.3761847 -2.0030512 -2.0030327 -2.0030327 -2.0030229 :EIG00011: -2.0030229 -2.0029888 -2.0021575 -2.0020907 -2.0020305 :EIG00016: -2.0019433 -1.4605381 -0.4015593 -0.3574695 -0.3574695 :EIG00021: -0.3151421 -0.1766372 0.1964540 0.2977086 0.3111836 :EIG00026: 0.3111836 0.3510623 0.3777992 0.3777992 0.4538146 :EIG00031: 0.4575892 0.4962008 0.5169828 0.5169828 0.5401176 :EIG00036: 0.6202383 0.7190766 0.7256053 0.7256053 0.7897489 :EIG00041: 0.8523522 0.8794411 0.9018519 0.9596875 0.9596875 :EIG00046: 0.9786973 1.1287880 1.1334498 1.1334498 1.1679539 :EIG00051: 1.1896995 1.1954819 1.1961983 1.1961983 1.2329142 :EIG00056: 1.2329142 1.2872353 1.4078676 1.4078676 1.4771098 :EIG00061: 1.5351170 1.5642682 1.5782423 1.5905679 1.5905679 :EIG00066: 1.6493788 1.8968527 1.9005882 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302944 0.344836 2.00000000 :BAN00027: 27 0.318253 0.361498 2.00000000 :BAN00028: 28 0.334525 0.393675 2.00000000 :BAN00029: 29 0.367462 0.419400 2.00000000 :BAN00030: 30 0.401991 0.456899 2.00000000 :BAN00031: 31 0.411254 0.496294 2.00000000 :BAN00032: 32 0.425382 0.502739 2.00000000 :BAN00033: 33 0.449094 0.530964 1.94133093 :BAN00034: 34 0.461678 0.531713 1.86427747 :BAN00035: 35 0.478503 0.605883 0.12694130 :BAN00036: 36 0.485532 0.632856 0.06745030 :BAN00037: 37 0.560579 0.719077 0.00000000 :BAN00038: 38 0.567918 0.725605 0.00000000 :BAN00039: 39 0.688679 0.842905 0.00000000 :BAN00040: 40 0.754959 0.907517 0.00000000 :BAN00041: 41 0.839473 0.960907 0.00000000 Energy to separate low and high energystates: 0.12941 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00778 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071820 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4527 4.7682 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3108 0.1986 0.3780 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.206364 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036503 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4334 6.1762 0.0268 2.1248 4.3086 0.0000 1.2792 1.2649 1.1806 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2718 6.0637 -3.3417 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3697 0.3150 6.0998 0.4388 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 1.123770 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803310 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0167 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2322 0.0177 -0.3569 9.9596 -2.0025 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3123 1.5723 0.3159 0.0571 0.4204 0.0098 0.4396 :VZZ003: EFG INSIDE SPHERE 3 = -0.319850 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439905358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2666868045 = 26.1939642947 sum_i Sigma_oo(i)*n(i)/2= 82.0449320009 *n/2= 82.0682846826 :EORB -0.70582193141 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325663918 Ry :2S 001: 2S -431.308446412 Ry :2PP001: 2P* -406.201081615 Ry :2P 001: 2P -378.143160502 Ry :3S 001: 3S -90.232828238 Ry :3PP001: 3P* -79.699974803 Ry :3P 001: 3P -74.276546306 Ry :3DD001: 3D* -55.807151642 Ry :3D 001: 3D -54.651144326 Ry :4S 001: 4S -16.878103955 Ry :4PP001: 4P* -13.050012749 Ry :4P 001: 4P -11.919857631 Ry :4DD001: 4D* -5.670119553 Ry :4D 001: 4D -5.478053276 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281217385 Ry :2S 002: 2S -59.205923598 Ry :2PP002: 2P* -50.908080084 Ry :2P 002: 2P -49.990662137 Ry :3S 002: 3S -5.874772614 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.422 0.000 0.000 -457.422 :1S 003: 1S -860.106832441 Ry :2S 003: 2S -108.239520127 Ry :2PP003: 2P* -96.596045817 Ry :2P 003: 2P -93.908764690 Ry :3S 003: 3S -12.996732615 Ry :3PP003: 3P* -9.085704998 Ry :3P 003: 3P -8.716664391 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896208 0.000000 485343.552223 485746.448430 :RTO002: 2 6.075404 0.000000 15302.945740 15309.021144 :RTO003: 3 40.990549 0.000000 36570.166298 36611.156847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485044 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694261 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356170 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337756 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031657 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012943 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006015 :DIS : CHARGE DISTANCE ( 0.0012943 for atom 2 spin 1) 0.0008261 :BIG check (qbig,qrms,qtot) 0.431D-03 0.647D-03 0.826D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66596 DISTAN 0.0001533 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003966 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.9532 Expected 0.0368 Next 0.0373 All 0.9581 :INFO : Bounds 0.526D-01 0.200D+00 0.268D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.013 RED 0.953 PRED 0.037 NEXT 0.037 :INFO : DMIXM and Projections 0.526D-01 0.373D-01 :DIRP : |BROYD|= 0.766D-04 |PRATT|= 0.170D-03 ANGLE= 121.0 DEGREES :DIRB : |BROYD|= 0.262D-03 |PRATT|= 0.967D-03 ANGLE= 137.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337693 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031712 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988073 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.521 0.000 0.000 124.521 partial forces TOTAL FORCE 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 0.000 124.521 partial forces TOTAL FORCE WITH 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 124.521000000 partial forces ------- Ba122.scf0 -------- --------- :ITE619:619. 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 = 0.17838E+00 :EFG001: EFG = -8.22845 *10**21 V / m**2 V20 TOT/SRF= -7.12605 -0.04151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11423 0.00000 0.00000 4.11423 0.00000 0.00000 0.00000 4.11423 0.00000 0.00000 4.11423 0.00000 0.00000 0.00000 -8.22845 0.00000 0.00000 -8.22845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50997E+00 :EFG002: EFG = 0.98069 *10**21 V / m**2 V20 TOT/SRF= 0.84930 -0.03069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49034 0.00000 0.00000 -0.49034 0.00000 0.00000 0.00000 -0.49034 0.00000 0.00000 -0.49034 0.00000 0.00000 0.00000 0.98069 0.00000 0.00000 0.98069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.34122 *10**21 V / m**2 V20 TOT/SRF= -0.29551 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17061 0.00000 0.00000 0.17061 0.00000 0.00000 0.00000 0.17061 0.00000 0.00000 0.17061 0.00000 0.00000 0.00000 -0.34122 0.00000 0.00000 -0.34122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 581.999 0.000 0.000 581.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115832E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043464E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043464E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3846610E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3846610E-03 :DEN : DENSITY INTEGRALS = -12241.299629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77931 -0.77931 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51938 -0.77931 -0.74007 v5,v5c,v5x -1.51938 -0.77931 -0.74007 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856673 -3.3856673 -3.3806653 -3.3806653 -3.3772698 :EIG00006: -3.3761881 -2.0030498 -2.0030311 -2.0030311 -2.0030212 :EIG00011: -2.0030212 -2.0029874 -2.0021561 -2.0020890 -2.0020290 :EIG00016: -2.0019415 -1.4605358 -0.4015576 -0.3574670 -0.3574670 :EIG00021: -0.3151426 -0.1766369 0.1964536 0.2977051 0.3111811 :EIG00026: 0.3111811 0.3510570 0.3777976 0.3777976 0.4538130 :EIG00031: 0.4575864 0.4961949 0.5169798 0.5169798 0.5401123 :EIG00036: 0.6202407 0.7190766 0.7256051 0.7256051 0.7897488 :EIG00041: 0.8523532 0.8794403 0.9018491 0.9596878 0.9596878 :EIG00046: 0.9787000 1.1287885 1.1334523 1.1334523 1.1679565 :EIG00051: 1.1897006 1.1954844 1.1962000 1.1962000 1.2329141 :EIG00056: 1.2329141 1.2872370 1.4078676 1.4078676 1.4771091 :EIG00061: 1.5351169 1.5642687 1.5782408 1.5905688 1.5905688 :EIG00066: 1.6493799 1.8968525 1.9005868 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302941 0.344836 2.00000000 :BAN00027: 27 0.318250 0.361496 2.00000000 :BAN00028: 28 0.334522 0.393671 2.00000000 :BAN00029: 29 0.367460 0.419395 2.00000000 :BAN00030: 30 0.401987 0.456897 2.00000000 :BAN00031: 31 0.411250 0.496288 2.00000000 :BAN00032: 32 0.425379 0.502738 2.00000000 :BAN00033: 33 0.449091 0.530961 1.94133663 :BAN00034: 34 0.461674 0.531710 1.86427330 :BAN00035: 35 0.478499 0.605883 0.12694054 :BAN00036: 36 0.485528 0.632856 0.06744953 :BAN00037: 37 0.560575 0.719077 0.00000000 :BAN00038: 38 0.567914 0.725605 0.00000000 :BAN00039: 39 0.688681 0.842904 0.00000000 :BAN00040: 40 0.754960 0.907518 0.00000000 :BAN00041: 41 0.839475 0.960908 0.00000000 Energy to separate low and high energystates: 0.12941 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00778 :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 = 0.60073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071812 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4527 4.7682 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3108 0.1986 0.3780 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.206229 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036542 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4334 6.1762 0.0268 2.1248 4.3086 0.0000 1.2792 1.2649 1.1806 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2718 6.0637 -3.3417 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3697 0.3150 6.0998 0.4388 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 1.124249 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803297 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0167 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2322 0.0178 -0.3569 9.9596 -2.0025 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3123 1.5723 0.3159 0.0571 0.4204 0.0098 0.4396 :VZZ003: EFG INSIDE SPHERE 3 = -0.319738 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439978127 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2666868045 = 26.1939642947 sum_i Sigma_oo(i)*n(i)/2= 82.0449320009 *n/2= 82.0682846826 :EORB -0.70582193141 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325658978 Ry :2S 001: 2S -431.308441811 Ry :2PP001: 2P* -406.201076936 Ry :2P 001: 2P -378.143155850 Ry :3S 001: 3S -90.232824380 Ry :3PP001: 3P* -79.699970908 Ry :3P 001: 3P -74.276542450 Ry :3DD001: 3D* -55.807147681 Ry :3D 001: 3D -54.651140378 Ry :4S 001: 4S -16.878101001 Ry :4PP001: 4P* -13.050009822 Ry :4P 001: 4P -11.919854742 Ry :4DD001: 4D* -5.670116736 Ry :4D 001: 4D -5.478050471 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281220024 Ry :2S 002: 2S -59.205926436 Ry :2PP002: 2P* -50.908082861 Ry :2P 002: 2P -49.990664920 Ry :3S 002: 3S -5.874777254 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.458 0.000 0.000 -457.458 :1S 003: 1S -860.106830831 Ry :2S 003: 2S -108.239518906 Ry :2PP003: 2P* -96.596044553 Ry :2P 003: 2P -93.908763432 Ry :3S 003: 3S -12.996731065 Ry :3PP003: 3P* -9.085703430 Ry :3P 003: 3P -8.716662809 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896029 0.000000 485343.552038 485746.448067 :RTO002: 2 6.075435 0.000000 15302.945721 15309.021156 :RTO003: 3 40.990505 0.000000 36570.166299 36611.156804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2484610 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356562 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337693 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031712 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013265 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006203 :DIS : CHARGE DISTANCE ( 0.0013265 for atom 2 spin 1) 0.0008477 :BIG check (qbig,qrms,qtot) 0.442D-03 0.664D-03 0.848D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0001566 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0004053 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 1.0221 Expected 0.0373 Next 0.0341 All 1.0221 :INFO : Bounds 0.514D-01 0.200D+00 0.293D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 4.075 RED 1.022 PRED 0.037 NEXT 0.034 :INFO : DMIXM and Projections 0.514D-01 0.341D-01 :DIRP : |BROYD|= 0.842D-04 |PRATT|= 0.172D-03 ANGLE= 109.0 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.967D-03 ANGLE= 131.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988082 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.541 0.000 0.000 124.541 partial forces TOTAL FORCE 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 0.000 124.541 partial forces TOTAL FORCE WITH 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 124.541000000 partial forces ------- Ba122.scf0 -------- --------- :ITE620:620. 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 = 0.17838E+00 :EFG001: EFG = -8.22779 *10**21 V / m**2 V20 TOT/SRF= -7.12548 -0.04151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11390 0.00000 0.00000 4.11390 0.00000 0.00000 0.00000 4.11390 0.00000 0.00000 4.11390 0.00000 0.00000 0.00000 -8.22779 0.00000 0.00000 -8.22779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50996E+00 :EFG002: EFG = 0.98117 *10**21 V / m**2 V20 TOT/SRF= 0.84972 -0.03070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49059 0.00000 0.00000 -0.49059 0.00000 0.00000 0.00000 -0.49059 0.00000 0.00000 -0.49059 0.00000 0.00000 0.00000 0.98117 0.00000 0.00000 0.98117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.34239 *10**21 V / m**2 V20 TOT/SRF= -0.29652 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17120 0.00000 0.00000 0.17120 0.00000 0.00000 0.00000 0.17120 0.00000 0.00000 0.17120 0.00000 0.00000 0.00000 -0.34239 0.00000 0.00000 -0.34239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 582.072 0.000 0.000 582.072 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115924E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115924E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043748E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3846288E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3846288E-03 :DEN : DENSITY INTEGRALS = -12241.299804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77931 -0.77931 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51938 -0.77931 -0.74007 v5,v5c,v5x -1.51938 -0.77931 -0.74007 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856706 -3.3856706 -3.3806686 -3.3806686 -3.3772722 :EIG00006: -3.3761906 -2.0030518 -2.0030328 -2.0030328 -2.0030229 :EIG00011: -2.0030229 -2.0029894 -2.0021581 -2.0020906 -2.0020311 :EIG00016: -2.0019431 -1.4605319 -0.4015549 -0.3574632 -0.3574632 :EIG00021: -0.3151442 -0.1766376 0.1964529 0.2977022 0.3111788 :EIG00026: 0.3111788 0.3510531 0.3777957 0.3777957 0.4538120 :EIG00031: 0.4575844 0.4961909 0.5169775 0.5169775 0.5401088 :EIG00036: 0.6202436 0.7190761 0.7256047 0.7256047 0.7897485 :EIG00041: 0.8523546 0.8794396 0.9018468 0.9596887 0.9596887 :EIG00046: 0.9787034 1.1287889 1.1334562 1.1334562 1.1679605 :EIG00051: 1.1897031 1.1954883 1.1962031 1.1962031 1.2329137 :EIG00056: 1.2329137 1.2872385 1.4078684 1.4078684 1.4771083 :EIG00061: 1.5351172 1.5642690 1.5782393 1.5905705 1.5905705 :EIG00066: 1.6493819 1.8968523 1.9005854 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302939 0.344836 2.00000000 :BAN00027: 27 0.318248 0.361494 2.00000000 :BAN00028: 28 0.334519 0.393668 2.00000000 :BAN00029: 29 0.367458 0.419392 2.00000000 :BAN00030: 30 0.401984 0.456896 2.00000000 :BAN00031: 31 0.411247 0.496284 2.00000000 :BAN00032: 32 0.425377 0.502739 2.00000000 :BAN00033: 33 0.449088 0.530959 1.94134079 :BAN00034: 34 0.461672 0.531707 1.86427093 :BAN00035: 35 0.478496 0.605883 0.12693941 :BAN00036: 36 0.485526 0.632856 0.06744887 :BAN00037: 37 0.560572 0.719076 0.00000000 :BAN00038: 38 0.567911 0.725605 0.00000000 :BAN00039: 39 0.688683 0.842904 0.00000000 :BAN00040: 40 0.754961 0.907520 0.00000000 :BAN00041: 41 0.839476 0.960909 0.00000000 Energy to separate low and high energystates: 0.12941 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00778 :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 = 0.60073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071802 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4527 4.7682 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3108 0.1986 0.3780 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.206117 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4334 6.1763 0.0268 2.1248 4.3086 0.0000 1.2792 1.2649 1.1806 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2718 6.0637 -3.3417 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3697 0.3150 6.0998 0.4388 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 1.124399 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803292 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0167 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2322 0.0178 -0.3569 9.9596 -2.0025 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3123 1.5723 0.3159 0.0571 0.4204 0.0098 0.4396 :VZZ003: EFG INSIDE SPHERE 3 = -0.319672 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.440082429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2666868045 = 26.1939642947 sum_i Sigma_oo(i)*n(i)/2= 82.0449320009 *n/2= 82.0682846826 :EORB -0.70582193141 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325648665 Ry :2S 001: 2S -431.308432301 Ry :2PP001: 2P* -406.201067244 Ry :2P 001: 2P -378.143146220 Ry :3S 001: 3S -90.232816566 Ry :3PP001: 3P* -79.699963010 Ry :3P 001: 3P -74.276534641 Ry :3DD001: 3D* -55.807139633 Ry :3D 001: 3D -54.651132361 Ry :4S 001: 4S -16.878095200 Ry :4PP001: 4P* -13.050004087 Ry :4P 001: 4P -11.919849097 Ry :4DD001: 4D* -5.670111276 Ry :4D 001: 4D -5.478045040 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281217855 Ry :2S 002: 2S -59.205925608 Ry :2PP002: 2P* -50.908081802 Ry :2P 002: 2P -49.990663883 Ry :3S 002: 3S -5.874780179 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.504 0.000 0.000 -457.504 :1S 003: 1S -860.106833024 Ry :2S 003: 2S -108.239521405 Ry :2PP003: 2P* -96.596047016 Ry :2P 003: 2P -93.908765899 Ry :3S 003: 3S -12.996733061 Ry :3PP003: 3P* -9.085705390 Ry :3P 003: 3P -8.716664745 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895736 0.000000 485343.551610 485746.447346 :RTO002: 2 6.075462 0.000000 15302.945659 15309.021121 :RTO003: 3 40.990519 0.000000 36570.166309 36611.156828 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2484282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694080 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024833 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006287 :DIS : CHARGE DISTANCE ( 0.0013484 for atom 2 spin 1) 0.0008616 :BIG check (qbig,qrms,qtot) 0.449D-03 0.675D-03 0.862D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66600 DISTAN 0.0001588 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0004117 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 1.0148 Expected 0.0341 Next 0.0282 All 1.0156 :INFO : Bounds 0.507D-01 0.200D+00 0.354D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.147 RED 1.015 PRED 0.034 NEXT 0.028 :INFO : DMIXM and Projections 0.507D-01 0.282D-01 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.175D-03 ANGLE= 127.2 DEGREES :DIRB : |BROYD|= 0.543D-03 |PRATT|= 0.968D-03 ANGLE= 137.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562793 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337561 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031815 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988088 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.568 0.000 0.000 124.568 partial forces TOTAL FORCE 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 0.000 124.568 partial forces TOTAL FORCE WITH 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 124.568000000 partial forces ------- Ba122.scf0 -------- --------- :ITE621:621. 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 = 0.17838E+00 :EFG001: EFG = -8.22608 *10**21 V / m**2 V20 TOT/SRF= -7.12399 -0.04151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11304 0.00000 0.00000 4.11304 0.00000 0.00000 0.00000 4.11304 0.00000 0.00000 4.11304 0.00000 0.00000 0.00000 -8.22608 0.00000 0.00000 -8.22608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50996E+00 :EFG002: EFG = 0.98067 *10**21 V / m**2 V20 TOT/SRF= 0.84928 -0.03072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49033 0.00000 0.00000 -0.49033 0.00000 0.00000 0.00000 -0.49033 0.00000 0.00000 -0.49033 0.00000 0.00000 0.00000 0.98067 0.00000 0.00000 0.98067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.34390 *10**21 V / m**2 V20 TOT/SRF= -0.29783 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17195 0.00000 0.00000 0.17195 0.00000 0.00000 0.00000 0.17195 0.00000 0.00000 0.17195 0.00000 0.00000 0.00000 -0.34390 0.00000 0.00000 -0.34390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 582.193 0.000 0.000 582.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116133E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116133E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044127E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3845657E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3845657E-03 :DEN : DENSITY INTEGRALS = -12241.300058 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77930 -0.77930 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51937 -0.77930 -0.74007 v5,v5c,v5x -1.51937 -0.77930 -0.74007 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856786 -3.3856786 -3.3806767 -3.3806767 -3.3772750 :EIG00006: -3.3761933 -2.0030501 -2.0030307 -2.0030307 -2.0030208 :EIG00011: -2.0030208 -2.0029877 -2.0021564 -2.0020883 -2.0020294 :EIG00016: -2.0019408 -1.4605266 -0.4015512 -0.3574577 -0.3574577 :EIG00021: -0.3151455 -0.1766373 0.1964526 0.2976962 0.3111753 :EIG00026: 0.3111753 0.3510445 0.3777932 0.3777932 0.4538109 :EIG00031: 0.4575817 0.4961814 0.5169735 0.5169735 0.5401004 :EIG00036: 0.6202484 0.7190760 0.7256049 0.7256049 0.7897483 :EIG00041: 0.8523569 0.8794389 0.9018420 0.9596896 0.9596896 :EIG00046: 0.9787089 1.1287900 1.1334618 1.1334618 1.1679661 :EIG00051: 1.1897062 1.1954938 1.1962069 1.1962069 1.2329135 :EIG00056: 1.2329135 1.2872417 1.4078690 1.4078690 1.4771073 :EIG00061: 1.5351173 1.5642697 1.5782367 1.5905727 1.5905727 :EIG00066: 1.6493846 1.8968518 1.9005827 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302936 0.344835 2.00000000 :BAN00027: 27 0.318244 0.361491 2.00000000 :BAN00028: 28 0.334515 0.393663 2.00000000 :BAN00029: 29 0.367455 0.419384 2.00000000 :BAN00030: 30 0.401979 0.456895 2.00000000 :BAN00031: 31 0.411241 0.496275 2.00000000 :BAN00032: 32 0.425373 0.502739 2.00000000 :BAN00033: 33 0.449083 0.530954 1.94134931 :BAN00034: 34 0.461668 0.531703 1.86425958 :BAN00035: 35 0.478491 0.605883 0.12693841 :BAN00036: 36 0.485520 0.632857 0.06744993 :BAN00037: 37 0.560567 0.719076 0.00000000 :BAN00038: 38 0.567905 0.725605 0.00000000 :BAN00039: 39 0.688686 0.842904 0.00000000 :BAN00040: 40 0.754963 0.907524 0.00000000 :BAN00041: 41 0.839480 0.960911 0.00000000 Energy to separate low and high energystates: 0.12940 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00778 :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 = 0.60073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7682 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3108 0.1986 0.3780 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.205836 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4334 6.1763 0.0268 2.1248 4.3086 0.0000 1.2792 1.2650 1.1806 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2718 6.0637 -3.3417 0.0765 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3697 0.3150 6.0999 0.4387 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 1.125877 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803273 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0167 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2322 0.0178 -0.3569 9.9596 -2.0025 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3123 1.5723 0.3159 0.0571 0.4204 0.0098 0.4396 :VZZ003: EFG INSIDE SPHERE 3 = -0.319460 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.440175882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2666868045 = 26.1939642947 sum_i Sigma_oo(i)*n(i)/2= 82.0449320009 *n/2= 82.0682846826 :EORB -0.70582193141 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325639446 Ry :2S 001: 2S -431.308423497 Ry :2PP001: 2P* -406.201058350 Ry :2P 001: 2P -378.143137356 Ry :3S 001: 3S -90.232808594 Ry :3PP001: 3P* -79.699954996 Ry :3P 001: 3P -74.276526673 Ry :3DD001: 3D* -55.807131546 Ry :3D 001: 3D -54.651124290 Ry :4S 001: 4S -16.878088400 Ry :4PP001: 4P* -13.049997331 Ry :4P 001: 4P -11.919842399 Ry :4DD001: 4D* -5.670104707 Ry :4D 001: 4D -5.478038491 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281220438 Ry :2S 002: 2S -59.205928309 Ry :2PP002: 2P* -50.908084426 Ry :2P 002: 2P -49.990666516 Ry :3S 002: 3S -5.874786256 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.586 0.000 0.000 -457.586 :1S 003: 1S -860.106831372 Ry :2S 003: 2S -108.239520214 Ry :2PP003: 2P* -96.596045781 Ry :2P 003: 2P -93.908764669 Ry :3S 003: 3S -12.996731142 Ry :3PP003: 3P* -9.085703441 Ry :3P 003: 3P -8.716662771 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895361 0.000000 485343.551374 485746.446736 :RTO002: 2 6.075515 0.000000 15302.945612 15309.021127 :RTO003: 3 40.990459 0.000000 36570.166313 36611.156772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2483675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0357389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562793 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698456 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337561 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031815 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003657 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013930 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006566 :DIS : CHARGE DISTANCE ( 0.0013930 for atom 2 spin 1) 0.0008930 :BIG check (qbig,qrms,qtot) 0.464D-03 0.698D-03 0.893D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66603 DISTAN 0.0001651 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0004270 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 1.0384 Expected 0.0282 Next 0.0225 All 1.0373 :INFO : Bounds 0.488D-01 0.200D+00 0.444D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.221 RED 1.038 PRED 0.028 NEXT 0.023 :INFO : DMIXM and Projections 0.488D-01 0.225D-01 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.179D-03 ANGLE= 144.0 DEGREES :DIRB : |BROYD|= 0.973D-03 |PRATT|= 0.968D-03 ANGLE= 140.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698465 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337420 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8032020 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988102 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.607 0.000 0.000 124.607 partial forces TOTAL FORCE 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 0.000 124.607 partial forces TOTAL FORCE WITH 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 124.607000000 partial forces ------- Ba122.scf0 -------- --------- :ITE622:622. 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 = 0.17839E+00 :EFG001: EFG = -8.22292 *10**21 V / m**2 V20 TOT/SRF= -7.12126 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11146 0.00000 0.00000 4.11146 0.00000 0.00000 0.00000 4.11146 0.00000 0.00000 4.11146 0.00000 0.00000 0.00000 -8.22292 0.00000 0.00000 -8.22292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50994E+00 :EFG002: EFG = 0.97800 *10**21 V / m**2 V20 TOT/SRF= 0.84697 -0.03076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48900 0.00000 0.00000 -0.48900 0.00000 0.00000 0.00000 -0.48900 0.00000 0.00000 -0.48900 0.00000 0.00000 0.00000 0.97800 0.00000 0.00000 0.97800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29707E+00 :EFG003: EFG = -0.34519 *10**21 V / m**2 V20 TOT/SRF= -0.29894 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17259 0.00000 0.00000 0.17259 0.00000 0.00000 0.00000 0.17259 0.00000 0.00000 0.17259 0.00000 0.00000 0.00000 -0.34519 0.00000 0.00000 -0.34519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 582.375 0.000 0.000 582.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116460E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116460E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044456E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3844688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3844688E-03 :DEN : DENSITY INTEGRALS = -12241.300336 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77929 -0.77929 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51937 -0.77929 -0.74007 v5,v5c,v5x -1.51937 -0.77929 -0.74007 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856945 -3.3856945 -3.3806926 -3.3806926 -3.3772784 :EIG00006: -3.3761967 -2.0030407 -2.0030209 -2.0030209 -2.0030110 :EIG00011: -2.0030110 -2.0029783 -2.0021471 -2.0020782 -2.0020200 :EIG00016: -2.0019308 -1.4605201 -0.4015463 -0.3574504 -0.3574504 :EIG00021: -0.3151459 -0.1766354 0.1964528 0.2976857 0.3111700 :EIG00026: 0.3111700 0.3510284 0.3777898 0.3777898 0.4538095 :EIG00031: 0.4575776 0.4961631 0.5169668 0.5169668 0.5400840 :EIG00036: 0.6202561 0.7190763 0.7256060 0.7256060 0.7897485 :EIG00041: 0.8523602 0.8794379 0.9018332 0.9596906 0.9596906 :EIG00046: 0.9787169 1.1287922 1.1334689 1.1334689 1.1679729 :EIG00051: 1.1897093 1.1955004 1.1962111 1.1962111 1.2329138 :EIG00056: 1.2329138 1.2872471 1.4078689 1.4078689 1.4771063 :EIG00061: 1.5351166 1.5642708 1.5782324 1.5905751 1.5905751 :EIG00066: 1.6493877 1.8968507 1.9005780 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302931 0.344835 2.00000000 :BAN00027: 27 0.318238 0.361486 2.00000000 :BAN00028: 28 0.334508 0.393653 2.00000000 :BAN00029: 29 0.367450 0.419371 2.00000000 :BAN00030: 30 0.401970 0.456894 2.00000000 :BAN00031: 31 0.411231 0.496256 2.00000000 :BAN00032: 32 0.425367 0.502739 2.00000000 :BAN00033: 33 0.449075 0.530948 1.94136624 :BAN00034: 34 0.461661 0.531696 1.86423836 :BAN00035: 35 0.478482 0.605884 0.12694016 :BAN00036: 36 0.485511 0.632857 0.06745524 :BAN00037: 37 0.560557 0.719076 0.00000000 :BAN00038: 38 0.567894 0.725606 0.00000000 :BAN00039: 39 0.688691 0.842903 0.00000000 :BAN00040: 40 0.754966 0.907529 0.00000000 :BAN00041: 41 0.839484 0.960915 0.00000000 Energy to separate low and high energystates: 0.12940 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00777 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071767 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7682 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3108 0.1986 0.3780 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.205343 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4334 6.1764 0.0268 2.1248 4.3086 0.0000 1.2792 1.2650 1.1807 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2718 6.0637 -3.3417 0.0765 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3697 0.3150 6.1000 0.4387 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 1.129563 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803232 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0167 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2322 0.0178 -0.3569 9.9596 -2.0025 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3123 1.5723 0.3159 0.0571 0.4204 0.0098 0.4396 :VZZ003: EFG INSIDE SPHERE 3 = -0.319025 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.440229146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2666868045 = 26.1939642947 sum_i Sigma_oo(i)*n(i)/2= 82.0449320009 *n/2= 82.0682846826 :EORB -0.70582193141 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325637252 Ry :2S 001: 2S -431.308420538 Ry :2PP001: 2P* -406.201055573 Ry :2P 001: 2P -378.143134518 Ry :3S 001: 3S -90.232803945 Ry :3PP001: 3P* -79.699950427 Ry :3P 001: 3P -74.276522025 Ry :3DD001: 3D* -55.807127127 Ry :3D 001: 3D -54.651119842 Ry :4S 001: 4S -16.878082222 Ry :4PP001: 4P* -13.049991116 Ry :4P 001: 4P -11.919836126 Ry :4DD001: 4D* -5.670098353 Ry :4D 001: 4D -5.478032122 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281233228 Ry :2S 002: 2S -59.205938870 Ry :2PP002: 2P* -50.908095240 Ry :2P 002: 2P -49.990677309 Ry :3S 002: 3S -5.874797807 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.712 0.000 0.000 -457.712 :1S 003: 1S -860.106821022 Ry :2S 003: 2S -108.239510547 Ry :2PP003: 2P* -96.596036048 Ry :2P 003: 2P -93.908754945 Ry :3S 003: 3S -12.996721232 Ry :3PP003: 3P* -9.085693538 Ry :3P 003: 3P -8.716652866 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894948 0.000000 485343.551737 485746.446685 :RTO002: 2 6.075605 0.000000 15302.945616 15309.021221 :RTO003: 3 40.990268 0.000000 36570.166280 36611.156548 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2482619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0358433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698465 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337420 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8032020 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014742 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007144 :DIS : CHARGE DISTANCE ( 0.0014742 for atom 2 spin 1) 0.0009520 :BIG check (qbig,qrms,qtot) 0.491D-03 0.743D-03 0.952D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0001774 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0004560 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 1.0712 Expected 0.0225 Next 0.0224 All 1.0682 :INFO : Bounds 0.457D-01 0.200D+00 0.446D+01 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 4.300 RED 1.071 PRED 0.023 NEXT 0.022 :INFO : DMIXM and Projections 0.457D-01 0.224D-01 :DIRP : |BROYD|= 0.308D-04 |PRATT|= 0.183D-03 ANGLE= 35.5 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.969D-03 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698460 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988125 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.663 0.000 0.000 124.663 partial forces TOTAL FORCE 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 0.000 124.663 partial forces TOTAL FORCE WITH 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 124.663000000 partial forces ------- Ba122.scf0 -------- --------- :ITE623:623. 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 = 0.17839E+00 :EFG001: EFG = -8.22342 *10**21 V / m**2 V20 TOT/SRF= -7.12169 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11171 0.00000 0.00000 4.11171 0.00000 0.00000 0.00000 4.11171 0.00000 0.00000 4.11171 0.00000 0.00000 0.00000 -8.22342 0.00000 0.00000 -8.22342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50994E+00 :EFG002: EFG = 0.97823 *10**21 V / m**2 V20 TOT/SRF= 0.84717 -0.03076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48912 0.00000 0.00000 -0.48912 0.00000 0.00000 0.00000 -0.48912 0.00000 0.00000 -0.48912 0.00000 0.00000 0.00000 0.97823 0.00000 0.00000 0.97823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.34501 *10**21 V / m**2 V20 TOT/SRF= -0.29878 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17250 0.00000 0.00000 0.17250 0.00000 0.00000 0.00000 0.17250 0.00000 0.00000 0.17250 0.00000 0.00000 0.00000 -0.34501 0.00000 0.00000 -0.34501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 582.344 0.000 0.000 582.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116393E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116393E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044404E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3844826E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3844826E-03 :DEN : DENSITY INTEGRALS = -12241.300311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77930 -0.77930 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51937 -0.77930 -0.74007 v5,v5c,v5x -1.51937 -0.77930 -0.74007 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856925 -3.3856925 -3.3806905 -3.3806905 -3.3772779 :EIG00006: -3.3761962 -2.0030415 -2.0030217 -2.0030217 -2.0030118 :EIG00011: -2.0030118 -2.0029790 -2.0021478 -2.0020791 -2.0020207 :EIG00016: -2.0019316 -1.4605214 -0.4015473 -0.3574518 -0.3574518 :EIG00021: -0.3151457 -0.1766356 0.1964527 0.2976872 0.3111708 :EIG00026: 0.3111708 0.3510306 0.3777904 0.3777904 0.4538097 :EIG00031: 0.4575781 0.4961656 0.5169677 0.5169677 0.5400862 :EIG00036: 0.6202547 0.7190762 0.7256058 0.7256058 0.7897485 :EIG00041: 0.8523596 0.8794381 0.9018345 0.9596903 0.9596903 :EIG00046: 0.9787154 1.1287919 1.1334674 1.1334674 1.1679715 :EIG00051: 1.1897085 1.1954989 1.1962101 1.1962101 1.2329138 :EIG00056: 1.2329138 1.2872462 1.4078688 1.4078688 1.4771065 :EIG00061: 1.5351166 1.5642706 1.5782331 1.5905745 1.5905745 :EIG00066: 1.6493870 1.8968509 1.9005787 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302932 0.344835 2.00000000 :BAN00027: 27 0.318239 0.361486 2.00000000 :BAN00028: 28 0.334509 0.393654 2.00000000 :BAN00029: 29 0.367451 0.419373 2.00000000 :BAN00030: 30 0.401971 0.456894 2.00000000 :BAN00031: 31 0.411232 0.496259 2.00000000 :BAN00032: 32 0.425368 0.502739 2.00000000 :BAN00033: 33 0.449076 0.530949 1.94136686 :BAN00034: 34 0.461661 0.531697 1.86424806 :BAN00035: 35 0.478483 0.605884 0.12694383 :BAN00036: 36 0.485512 0.632857 0.06745749 :BAN00037: 37 0.560558 0.719076 0.00000000 :BAN00038: 38 0.567896 0.725606 0.00000000 :BAN00039: 39 0.688690 0.842903 0.00000000 :BAN00040: 40 0.754966 0.907528 0.00000000 :BAN00041: 41 0.839483 0.960914 0.00000000 Energy to separate low and high energystates: 0.12940 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00777 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7682 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3108 0.1986 0.3780 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.205435 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4334 6.1764 0.0268 2.1248 4.3086 0.0000 1.2792 1.2650 1.1807 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2718 6.0637 -3.3417 0.0765 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3697 0.3150 6.0999 0.4387 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 1.129105 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803237 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0167 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2322 0.0178 -0.3569 9.9596 -2.0025 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3123 1.5723 0.3159 0.0571 0.4204 0.0098 0.4396 :VZZ003: EFG INSIDE SPHERE 3 = -0.319093 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.440214631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2666868045 = 26.1939642947 sum_i Sigma_oo(i)*n(i)/2= 82.0449320009 *n/2= 82.0682846826 :EORB -0.70582193141 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325638701 Ry :2S 001: 2S -431.308422023 Ry :2PP001: 2P* -406.201057045 Ry :2P 001: 2P -378.143135994 Ry :3S 001: 3S -90.232805566 Ry :3PP001: 3P* -79.699952041 Ry :3P 001: 3P -74.276523645 Ry :3DD001: 3D* -55.807128728 Ry :3D 001: 3D -54.651121445 Ry :4S 001: 4S -16.878083893 Ry :4PP001: 4P* -13.049992783 Ry :4P 001: 4P -11.919837790 Ry :4DD001: 4D* -5.670099999 Ry :4D 001: 4D -5.478033766 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281230630 Ry :2S 002: 2S -59.205937090 Ry :2PP002: 2P* -50.908093357 Ry :2P 002: 2P -49.990675435 Ry :3S 002: 3S -5.874796333 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.691 0.000 0.000 -457.691 :1S 003: 1S -860.106820762 Ry :2S 003: 2S -108.239510444 Ry :2PP003: 2P* -96.596035901 Ry :2P 003: 2P -93.908754804 Ry :3S 003: 3S -12.996722001 Ry :3PP003: 3P* -9.085694314 Ry :3P 003: 3P -8.716653658 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895044 0.000000 485343.551724 485746.446768 :RTO002: 2 6.075590 0.000000 15302.945608 15309.021199 :RTO003: 3 40.990292 0.000000 36570.166257 36611.156549 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2482764 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693763 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0358288 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698460 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014637 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007058 :DIS : CHARGE DISTANCE ( 0.0014637 for atom 2 spin 1) 0.0009438 :BIG check (qbig,qrms,qtot) 0.488D-03 0.737D-03 0.944D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66605 DISTAN 0.0001756 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0004523 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9908 Expected 0.0224 Next 0.0148 All 0.9917 :INFO : Bounds 0.461D-01 0.200D+00 0.674D+01 0.461D-01 :DIRM : MEMORY 8/8 RESCALE 4.383 RED 0.991 PRED 0.022 NEXT 0.015 :INFO : DMIXM and Projections 0.461D-01 0.148D-01 :DIRP : |BROYD|= 0.200D-03 |PRATT|= 0.186D-03 ANGLE= 51.9 DEGREES :DIRB : |BROYD|= 0.870D-03 |PRATT|= 0.970D-03 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698503 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337637 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988122 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.653 0.000 0.000 124.653 partial forces TOTAL FORCE 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 0.000 124.653 partial forces TOTAL FORCE WITH 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 124.653000000 partial forces ------- Ba122.scf0 -------- --------- :ITE624:624. 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 = 0.17838E+00 :EFG001: EFG = -8.22496 *10**21 V / m**2 V20 TOT/SRF= -7.12302 -0.04151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11248 0.00000 0.00000 4.11248 0.00000 0.00000 0.00000 4.11248 0.00000 0.00000 4.11248 0.00000 0.00000 0.00000 -8.22496 0.00000 0.00000 -8.22496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50995E+00 :EFG002: EFG = 0.98146 *10**21 V / m**2 V20 TOT/SRF= 0.84997 -0.03073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49073 0.00000 0.00000 -0.49073 0.00000 0.00000 0.00000 -0.49073 0.00000 0.00000 -0.49073 0.00000 0.00000 0.00000 0.98146 0.00000 0.00000 0.98146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.34338 *10**21 V / m**2 V20 TOT/SRF= -0.29737 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17169 0.00000 0.00000 0.17169 0.00000 0.00000 0.00000 0.17169 0.00000 0.00000 0.17169 0.00000 0.00000 0.00000 -0.34338 0.00000 0.00000 -0.34338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 582.212 0.000 0.000 582.212 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116414E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044268E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3845576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3845576E-03 :DEN : DENSITY INTEGRALS = -12241.299805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77930 -0.77930 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51937 -0.77930 -0.74007 v5,v5c,v5x -1.51937 -0.77930 -0.74007 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856772 -3.3856772 -3.3806753 -3.3806753 -3.3772729 :EIG00006: -3.3761913 -2.0030537 -2.0030339 -2.0030339 -2.0030240 :EIG00011: -2.0030240 -2.0029913 -2.0021600 -2.0020913 -2.0020330 :EIG00016: -2.0019439 -1.4605236 -0.4015493 -0.3574551 -0.3574551 :EIG00021: -0.3151453 -0.1766365 0.1964537 0.2976967 0.3111760 :EIG00026: 0.3111760 0.3510449 0.3777935 0.3777935 0.4538128 :EIG00031: 0.4575833 0.4961825 0.5169741 0.5169741 0.5401014 :EIG00036: 0.6202500 0.7190772 0.7256060 0.7256060 0.7897483 :EIG00041: 0.8523581 0.8794394 0.9018418 0.9596903 0.9596903 :EIG00046: 0.9787108 1.1287905 1.1334652 1.1334652 1.1679696 :EIG00051: 1.1897092 1.1954975 1.1962100 1.1962100 1.2329139 :EIG00056: 1.2329139 1.2872435 1.4078706 1.4078706 1.4771078 :EIG00061: 1.5351182 1.5642700 1.5782361 1.5905748 1.5905748 :EIG00066: 1.6493870 1.8968518 1.9005826 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302937 0.344835 2.00000000 :BAN00027: 27 0.318245 0.361492 2.00000000 :BAN00028: 28 0.334516 0.393663 2.00000000 :BAN00029: 29 0.367455 0.419385 2.00000000 :BAN00030: 30 0.401979 0.456897 2.00000000 :BAN00031: 31 0.411241 0.496276 2.00000000 :BAN00032: 32 0.425375 0.502740 2.00000000 :BAN00033: 33 0.449084 0.530955 1.94134764 :BAN00034: 34 0.461669 0.531704 1.86425107 :BAN00035: 35 0.478492 0.605885 0.12693514 :BAN00036: 36 0.485521 0.632858 0.06744841 :BAN00037: 37 0.560568 0.719077 0.00000000 :BAN00038: 38 0.567906 0.725606 0.00000000 :BAN00039: 39 0.688688 0.842904 0.00000000 :BAN00040: 40 0.754965 0.907525 0.00000000 :BAN00041: 41 0.839481 0.960913 0.00000000 Energy to separate low and high energystates: 0.12940 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00778 :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 = 0.60073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7682 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3108 0.1986 0.3780 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.205558 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036620 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4334 6.1763 0.0268 2.1248 4.3086 0.0000 1.2792 1.2650 1.1806 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2718 6.0637 -3.3417 0.0765 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3697 0.3150 6.0999 0.4387 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 1.126061 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803273 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0167 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2322 0.0178 -0.3569 9.9596 -2.0025 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3123 1.5723 0.3159 0.0571 0.4204 0.0098 0.4396 :VZZ003: EFG INSIDE SPHERE 3 = -0.319289 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.440182244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2666868045 = 26.1939642947 sum_i Sigma_oo(i)*n(i)/2= 82.0449320009 *n/2= 82.0682846826 :EORB -0.70582193141 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325633710 Ry :2S 001: 2S -431.308417817 Ry :2PP001: 2P* -406.201052700 Ry :2P 001: 2P -378.143131699 Ry :3S 001: 3S -90.232802421 Ry :3PP001: 3P* -79.699948844 Ry :3P 001: 3P -74.276520504 Ry :3DD001: 3D* -55.807125454 Ry :3D 001: 3D -54.651118190 Ry :4S 001: 4S -16.878082326 Ry :4PP001: 4P* -13.049991311 Ry :4P 001: 4P -11.919836431 Ry :4DD001: 4D* -5.670098942 Ry :4D 001: 4D -5.478032751 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281235596 Ry :2S 002: 2S -59.205935829 Ry :2PP002: 2P* -50.908093023 Ry :2P 002: 2P -49.990675016 Ry :3S 002: 3S -5.874784577 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.606 0.000 0.000 -457.606 :1S 003: 1S -860.106846973 Ry :2S 003: 2S -108.239532955 Ry :2PP003: 2P* -96.596059121 Ry :2P 003: 2P -93.908777931 Ry :3S 003: 3S -12.996734918 Ry :3PP003: 3P* -9.085707148 Ry :3P 003: 3P -8.716666312 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895058 0.000000 485343.551343 485746.446401 :RTO002: 2 6.075522 0.000000 15302.945779 15309.021301 :RTO003: 3 40.990438 0.000000 36570.166603 36611.157040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2483794 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0357344 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698503 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337637 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003669 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006684 :DIS : CHARGE DISTANCE ( 0.0013792 for atom 2 spin 1) 0.0008924 :BIG check (qbig,qrms,qtot) 0.460D-03 0.695D-03 0.892D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66607 DISTAN 0.0001668 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0004261 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.9459 Expected 0.0148 Next 0.0149 All 0.9425 :INFO : Bounds 0.489D-01 0.200D+00 0.672D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 4.469 RED 0.946 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.489D-01 0.149D-01 :DIRP : |BROYD|= 0.228D-04 |PRATT|= 0.191D-03 ANGLE= 39.0 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.970D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2562399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337667 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988100 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.606 0.000 0.000 124.606 partial forces TOTAL FORCE 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 0.000 124.606 partial forces TOTAL FORCE WITH 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 124.606000000 partial forces ------- Ba122.scf0 -------- --------- :ITE625:625. 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 = 0.17838E+00 :EFG001: EFG = -8.22514 *10**21 V / m**2 V20 TOT/SRF= -7.12318 -0.04151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11257 0.00000 0.00000 4.11257 0.00000 0.00000 0.00000 4.11257 0.00000 0.00000 4.11257 0.00000 0.00000 0.00000 -8.22514 0.00000 0.00000 -8.22514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.50995E+00 :EFG002: EFG = 0.98204 *10**21 V / m**2 V20 TOT/SRF= 0.85047 -0.03073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49102 0.00000 0.00000 -0.49102 0.00000 0.00000 0.00000 -0.49102 0.00000 0.00000 -0.49102 0.00000 0.00000 0.00000 0.98204 0.00000 0.00000 0.98204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.34329 *10**21 V / m**2 V20 TOT/SRF= -0.29730 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17165 0.00000 0.00000 0.17165 0.00000 0.00000 0.00000 0.17165 0.00000 0.00000 0.17165 0.00000 0.00000 0.00000 -0.34329 0.00000 0.00000 -0.34329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 582.178 0.000 0.000 582.178 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116422E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116422E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044282E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044282E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3845658E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3845658E-03 :DEN : DENSITY INTEGRALS = -12241.299809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77930 -0.77930 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51937 -0.77930 -0.74007 v5,v5c,v5x -1.51937 -0.77930 -0.74007 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2550 E(BOTTOM)= -1.112 E(TOP)= 0.602 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856742 -3.3856742 -3.3806722 -3.3806722 -3.3772716 :EIG00006: -3.3761899 -2.0030551 -2.0030352 -2.0030352 -2.0030254 :EIG00011: -2.0030254 -2.0029927 -2.0021614 -2.0020927 -2.0020343 :EIG00016: -2.0019452 -1.4605243 -0.4015499 -0.3574561 -0.3574561 :EIG00021: -0.3151451 -0.1766366 0.1964539 0.2976985 0.3111772 :EIG00026: 0.3111772 0.3510477 0.3777943 0.3777943 0.4538136 :EIG00031: 0.4575846 0.4961857 0.5169756 0.5169756 0.5401044 :EIG00036: 0.6202490 0.7190774 0.7256062 0.7256062 0.7897483 :EIG00041: 0.8523578 0.8794398 0.9018432 0.9596901 0.9596901 :EIG00046: 0.9787098 1.1287905 1.1334644 1.1334644 1.1679688 :EIG00051: 1.1897090 1.1954969 1.1962096 1.1962096 1.2329140 :EIG00056: 1.2329140 1.2872430 1.4078708 1.4078708 1.4771081 :EIG00061: 1.5351184 1.5642700 1.5782368 1.5905747 1.5905747 :EIG00066: 1.6493868 1.8968521 1.9005833 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.302938 0.344836 2.00000000 :BAN00027: 27 0.318246 0.361493 2.00000000 :BAN00028: 28 0.334517 0.393664 2.00000000 :BAN00029: 29 0.367456 0.419388 2.00000000 :BAN00030: 30 0.401981 0.456898 2.00000000 :BAN00031: 31 0.411243 0.496279 2.00000000 :BAN00032: 32 0.425376 0.502740 2.00000000 :BAN00033: 33 0.449086 0.530956 1.94134842 :BAN00034: 34 0.461671 0.531705 1.86426108 :BAN00035: 35 0.478494 0.605885 0.12693915 :BAN00036: 36 0.485523 0.632858 0.06745134 :BAN00037: 37 0.560570 0.719077 0.00000000 :BAN00038: 38 0.567908 0.725606 0.00000000 :BAN00039: 39 0.688687 0.842905 0.00000000 :BAN00040: 40 0.754964 0.907525 0.00000000 :BAN00041: 41 0.839480 0.960912 0.00000000 Energy to separate low and high energystates: 0.12941 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00778 :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 = 0.60073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071789 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4526 4.7682 -0.3748 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3108 0.1986 0.3780 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.205588 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3932 6.4334 6.1763 0.0268 2.1248 4.3086 0.0000 1.2792 1.2650 1.1806 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0894 -0.2718 6.0637 -3.3417 0.0765 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2812 0.3697 0.3150 6.0998 0.4387 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 1.125574 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803279 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0167 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1056 -0.2322 0.0178 -0.3569 9.9596 -2.0025 0.0004 -1.5164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0785 0.3123 1.5723 0.3159 0.0571 0.4204 0.0098 0.4396 :VZZ003: EFG INSIDE SPHERE 3 = -0.319332 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.440152038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2666868045 = 26.1939642947 sum_i Sigma_oo(i)*n(i)/2= 82.0449320009 *n/2= 82.0682846826 :EORB -0.70582193141 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325633372 Ry :2S 001: 2S -431.308417624 Ry :2PP001: 2P* -406.201052477 Ry :2P 001: 2P -378.143131486 Ry :3S 001: 3S -90.232802479 Ry :3PP001: 3P* -79.699948890 Ry :3P 001: 3P -74.276520562 Ry :3DD001: 3D* -55.807125479 Ry :3D 001: 3D -54.651118219 Ry :4S 001: 4S -16.878082679 Ry :4PP001: 4P* -13.049991676 Ry :4P 001: 4P -11.919836811 Ry :4DD001: 4D* -5.670099361 Ry :4D 001: 4D -5.478033175 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281234218 Ry :2S 002: 2S -59.205934037 Ry :2PP002: 2P* -50.908091292 Ry :2P 002: 2P -49.990673280 Ry :3S 002: 3S -5.874782088 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 457.585 0.000 0.000 -457.585 :1S 003: 1S -860.106848989 Ry :2S 003: 2S -108.239534802 Ry :2PP003: 2P* -96.596060998 Ry :2P 003: 2P -93.908779803 Ry :3S 003: 3S -12.996736316 Ry :3PP003: 3P* -9.085708537 Ry :3P 003: 3P -8.716667691 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895099 0.000000 485343.551275 485746.446374 :RTO002: 2 6.075509 0.000000 15302.945788 15309.021297 :RTO003: 3 40.990459 0.000000 36570.166622 36611.157081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2484008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0357155 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2562399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337667 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013633 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006614 :DIS : CHARGE DISTANCE ( 0.0013633 for atom 2 spin 1) 0.0008827 :BIG check (qbig,qrms,qtot) 0.454D-03 0.687D-03 0.883D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66607 DISTAN 0.0001653 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0004218 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.9908 Expected 0.0149 Next 0.0863 All 0.9901 :INFO : Bounds 0.494D-01 0.200D+00 0.116D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.729 RED 0.991 PRED 0.015 NEXT 0.086 :INFO : DMIXM and Projections 0.494D-01 0.863D-01 :DIRP : |BROYD|= 0.289D-02 |PRATT|= 0.203D-03 ANGLE= 32.6 DEGREES :DIRB : |BROYD|= 0.131D-01 |PRATT|= 0.973D-03 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988096 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 124.593 0.000 0.000 124.593 partial forces TOTAL FORCE 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 0.000 124.593 partial forces TOTAL FORCE WITH 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 124.593000000 partial forces ------- Ba122.scf0 -------- --------- :ITE626:626. 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 = 0.17825E+00 :EFG001: EFG = -8.25706 *10**21 V / m**2 V20 TOT/SRF= -7.15082 -0.04166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12853 0.00000 0.00000 4.12853 0.00000 0.00000 0.00000 4.12853 0.00000 0.00000 4.12853 0.00000 0.00000 0.00000 -8.25706 0.00000 0.00000 -8.25706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51017E+00 :EFG002: EFG = 1.02850 *10**21 V / m**2 V20 TOT/SRF= 0.89071 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51425 0.00000 0.00000 -0.51425 0.00000 0.00000 0.00000 -0.51425 0.00000 0.00000 -0.51425 0.00000 0.00000 0.00000 1.02850 0.00000 0.00000 1.02850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.32603 *10**21 V / m**2 V20 TOT/SRF= -0.28235 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16301 0.00000 0.00000 0.16301 0.00000 0.00000 0.00000 0.16301 0.00000 0.00000 0.16301 0.00000 0.00000 0.00000 -0.32603 0.00000 0.00000 -0.32603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.083 0.000 0.000 578.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114272E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114272E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042894E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042894E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857473E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857473E-03 :DEN : DENSITY INTEGRALS = -12241.294626 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77949 -0.77949 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51954 -0.77949 -0.74005 v5,v5c,v5x -1.51954 -0.77949 -0.74005 :VZERY:v0,v0c,v0x -1.84206 -1.07964 -0.76242 v5,v5c,v5x -1.84206 -1.07964 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854211 -3.3854211 -3.3804191 -3.3804191 -3.3771940 :EIG00006: -3.3761124 -2.0031493 -2.0031315 -2.0031315 -2.0031217 :EIG00011: -2.0031217 -2.0030869 -2.0022551 -2.0021909 -2.0021280 :EIG00016: -2.0020434 -1.4606606 -0.4016457 -0.3576055 -0.3576055 :EIG00021: -0.3151056 -0.1766382 0.1964644 0.2978762 0.3112842 :EIG00026: 0.3112842 0.3513112 0.3778722 0.3778722 0.4538539 :EIG00031: 0.4576749 0.4964774 0.5170963 0.5170963 0.5403677 :EIG00036: 0.6201074 0.7190894 0.7256045 0.7256045 0.7897564 :EIG00041: 0.8522948 0.8794672 0.9019912 0.9596644 0.9596644 :EIG00046: 0.9785556 1.1287705 1.1333251 1.1333251 1.1678321 :EIG00051: 1.1896411 1.1953685 1.1961217 1.1961217 1.2329199 :EIG00056: 1.2329199 1.2871632 1.4078679 1.4078679 1.4771396 :EIG00061: 1.5351237 1.5642585 1.5783173 1.5905260 1.5905260 :EIG00066: 1.6493291 1.8968821 1.9006602 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303038 0.344852 2.00000000 :BAN00027: 27 0.318361 0.361595 2.00000000 :BAN00028: 28 0.334653 0.393828 2.00000000 :BAN00029: 29 0.367553 0.419609 2.00000000 :BAN00030: 30 0.402140 0.456940 2.00000000 :BAN00031: 31 0.411421 0.496571 2.00000000 :BAN00032: 32 0.425491 0.502741 2.00000000 :BAN00033: 33 0.449238 0.531080 1.94109183 :BAN00034: 34 0.461800 0.531829 1.86456894 :BAN00035: 35 0.478653 0.605877 0.12694584 :BAN00036: 36 0.485682 0.632850 0.06739934 :BAN00037: 37 0.560742 0.719089 0.00000000 :BAN00038: 38 0.568089 0.725605 0.00000000 :BAN00039: 39 0.688590 0.842918 0.00000000 :BAN00040: 40 0.754902 0.907428 0.00000000 :BAN00041: 41 0.839391 0.960855 0.00000000 Energy to separate low and high energystates: 0.12949 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00790 :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 = 0.60088 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072197 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1875 0.3109 0.1989 0.3781 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.211748 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4333 6.1748 0.0268 2.1248 4.3085 0.0000 1.2793 1.2639 1.1802 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: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3697 0.3151 6.0984 0.4389 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.074498 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803834 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0167 0.0102 0.5305 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0026 0.0004 -1.5165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3125 1.5729 0.3159 0.0572 0.4206 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.324056 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.437750721 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2666868045 = 26.1939642947 sum_i Sigma_oo(i)*n(i)/2= 82.0449320009 *n/2= 82.0682846826 :EORB -0.70582193141 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325747384 Ry :2S 001: 2S -431.308536353 Ry :2PP001: 2P* -406.201170194 Ry :2P 001: 2P -378.143249550 Ry :3S 001: 3S -90.232929701 Ry :3PP001: 3P* -79.700075717 Ry :3P 001: 3P -74.276647764 Ry :3DD001: 3D* -55.807251608 Ry :3D 001: 3D -54.651244488 Ry :4S 001: 4S -16.878216545 Ry :4PP001: 4P* -13.050125724 Ry :4P 001: 4P -11.919971132 Ry :4DD001: 4D* -5.670234135 Ry :4D 001: 4D -5.478168028 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281168686 Ry :2S 002: 2S -59.205847017 Ry :2PP002: 2P* -50.908008592 Ry :2P 002: 2P -49.990590161 Ry :3S 002: 3S -5.874591592 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.068 0.000 0.000 -455.068 :1S 003: 1S -860.106962296 Ry :2S 003: 2S -108.239638103 Ry :2PP003: 2P* -96.596165524 Ry :2P 003: 2P -93.908884164 Ry :3S 003: 3S -12.996835074 Ry :3PP003: 3P* -9.085807096 Ry :3P 003: 3P -8.716766121 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903122 0.000000 485343.549433 485746.452555 :RTO002: 2 6.073979 0.000000 15302.947519 15309.021498 :RTO003: 3 40.992278 0.000000 36570.167282 36611.159560 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000278 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DIS : CHARGE DISTANCE ( 0.0000544 for atom 3 spin 1) 0.0000427 :BIG check (qbig,qrms,qtot) 0.181D-04 0.311D-04 0.427D-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 15.66604 DISTAN 0.0000434 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000255 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.1905 Expected 0.0863 Next 0.9855 All 0.0759 :INFO : Bounds 0.988D-01 0.200D+00 0.101D+00 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 4.042 RED 0.191 PRED 0.086 NEXT 0.986 :INFO : DMIXM and Projections 0.988D-01 0.986D+00 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.911D-04 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.147D-03 ANGLE= 17.9 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987713 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.015 0.000 0.000 123.015 partial forces TOTAL FORCE 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 0.000 123.015 partial forces TOTAL FORCE WITH 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 123.015000000 partial forces ------- Ba122.scf0 -------- --------- :ITE627:627. 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 = 0.17825E+00 :EFG001: EFG = -8.25695 *10**21 V / m**2 V20 TOT/SRF= -7.15073 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12848 0.00000 0.00000 4.12848 0.00000 0.00000 0.00000 4.12848 0.00000 0.00000 4.12848 0.00000 0.00000 0.00000 -8.25695 0.00000 0.00000 -8.25695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51017E+00 :EFG002: EFG = 1.02803 *10**21 V / m**2 V20 TOT/SRF= 0.89030 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51401 0.00000 0.00000 -0.51401 0.00000 0.00000 0.00000 -0.51401 0.00000 0.00000 -0.51401 0.00000 0.00000 0.00000 1.02803 0.00000 0.00000 1.02803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.32763 *10**21 V / m**2 V20 TOT/SRF= -0.28374 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16382 0.00000 0.00000 0.16382 0.00000 0.00000 0.00000 0.16382 0.00000 0.00000 0.16382 0.00000 0.00000 0.00000 -0.32763 0.00000 0.00000 -0.32763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.084 0.000 0.000 578.084 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114420E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114420E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043436E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857265E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857265E-03 :DEN : DENSITY INTEGRALS = -12241.294488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77950 -0.77950 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51955 -0.77950 -0.74005 v5,v5c,v5x -1.51955 -0.77950 -0.74005 :VZERY:v0,v0c,v0x -1.84206 -1.07964 -0.76242 v5,v5c,v5x -1.84206 -1.07964 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854230 -3.3854230 -3.3804210 -3.3804210 -3.3771905 :EIG00006: -3.3761089 -2.0031448 -2.0031265 -2.0031265 -2.0031167 :EIG00011: -2.0031167 -2.0030824 -2.0022506 -2.0021857 -2.0021235 :EIG00016: -2.0020382 -1.4606650 -0.4016484 -0.3576096 -0.3576096 :EIG00021: -0.3151034 -0.1766367 0.1964653 0.2978759 0.3112860 :EIG00026: 0.3112860 0.3513097 0.3778740 0.3778740 0.4538558 :EIG00031: 0.4576775 0.4964754 0.5170976 0.5170976 0.5403653 :EIG00036: 0.6201051 0.7190904 0.7256057 0.7256057 0.7897571 :EIG00041: 0.8522935 0.8794683 0.9019915 0.9596628 0.9596628 :EIG00046: 0.9785527 1.1287721 1.1333213 1.1333213 1.1678277 :EIG00051: 1.1896378 1.1953645 1.1961179 1.1961179 1.2329203 :EIG00056: 1.2329203 1.2871637 1.4078664 1.4078664 1.4771401 :EIG00061: 1.5351226 1.5642584 1.5783176 1.5905241 1.5905241 :EIG00066: 1.6493272 1.8968835 1.9006608 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303040 0.344854 2.00000000 :BAN00027: 27 0.318362 0.361596 2.00000000 :BAN00028: 28 0.334654 0.393829 2.00000000 :BAN00029: 29 0.367555 0.419609 2.00000000 :BAN00030: 30 0.402141 0.456942 2.00000000 :BAN00031: 31 0.411422 0.496569 2.00000000 :BAN00032: 32 0.425492 0.502741 2.00000000 :BAN00033: 33 0.449239 0.531081 1.94109211 :BAN00034: 34 0.461802 0.531830 1.86455776 :BAN00035: 35 0.478655 0.605877 0.12694701 :BAN00036: 36 0.485682 0.632850 0.06740311 :BAN00037: 37 0.560742 0.719090 0.00000000 :BAN00038: 38 0.568088 0.725606 0.00000000 :BAN00039: 39 0.688588 0.842918 0.00000000 :BAN00040: 40 0.754900 0.907426 0.00000000 :BAN00041: 41 0.839389 0.960854 0.00000000 Energy to separate low and high energystates: 0.12950 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00790 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0249 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3107 0.1987 0.3776 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.243562 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4332 6.1752 0.0268 2.1247 4.3084 0.0000 1.2811 1.2628 1.1808 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3695 0.3151 6.0989 0.4388 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.031584 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803608 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0026 0.0004 -1.5165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3122 1.5726 0.3159 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.317330 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439651573 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2742190119 = 26.1941981199 sum_i Sigma_oo(i)*n(i)/2= 82.0463894775 *n/2= 82.0419007695 :EORB -0.700836353212 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325758383 Ry :2S 001: 2S -431.308546404 Ry :2PP001: 2P* -406.201180443 Ry :2P 001: 2P -378.143259730 Ry :3S 001: 3S -90.232938059 Ry :3PP001: 3P* -79.700084155 Ry :3P 001: 3P -74.276656121 Ry :3DD001: 3D* -55.807260186 Ry :3D 001: 3D -54.651253037 Ry :4S 001: 4S -16.878223139 Ry :4PP001: 4P* -13.050132247 Ry :4P 001: 4P -11.919977563 Ry :4DD001: 4D* -5.670240365 Ry :4D 001: 4D -5.478174228 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281174373 Ry :2S 002: 2S -59.205850489 Ry :2PP002: 2P* -50.908012371 Ry :2P 002: 2P -49.990593912 Ry :3S 002: 3S -5.874591860 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.077 0.000 0.000 -455.077 :1S 003: 1S -860.106954404 Ry :2S 003: 2S -108.239631138 Ry :2PP003: 2P* -96.596158389 Ry :2P 003: 2P -93.908877052 Ry :3S 003: 3S -12.996830156 Ry :3PP003: 3P* -9.085802184 Ry :3P 003: 3P -8.716761243 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893546 0.000000 485343.549868 485746.443414 :RTO002: 2 6.073799 0.000000 15302.947624 15309.021424 :RTO003: 3 40.990686 0.000000 36570.167187 36611.157873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343539 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001651 :DIS : CHARGE DISTANCE ( 0.0005593 for atom 2 spin 1) 0.0003170 :BIG check (qbig,qrms,qtot) 0.186D-03 0.264D-03 0.317D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66608 DISTAN 0.0001140 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001562 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 4.7096 Expected 0.9855 Next 0.1933 All 5.1174 :INFO : Bounds 0.494D-01 0.200D+00 0.517D+00 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 3.904 RED 4.710 PRED 0.986 NEXT 0.193 :INFO : DMIXM and Projections 0.494D-01 0.193D+00 :DIRP : |BROYD|= 0.643D-04 |PRATT|= 0.115D-03 ANGLE= 109.6 DEGREES :DIRB : |BROYD|= 0.975D-04 |PRATT|= 0.371D-03 ANGLE= 88.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561668 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698312 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029776 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984720 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.007 0.000 0.000 123.007 partial forces TOTAL FORCE 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 0.000 123.007 partial forces TOTAL FORCE WITH 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 123.007000000 partial forces ------- Ba122.scf0 -------- --------- :ITE628:628. 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 = 0.17825E+00 :EFG001: EFG = -8.25703 *10**21 V / m**2 V20 TOT/SRF= -7.15080 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12851 0.00000 0.00000 4.12851 0.00000 0.00000 0.00000 4.12851 0.00000 0.00000 4.12851 0.00000 0.00000 0.00000 -8.25703 0.00000 0.00000 -8.25703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51017E+00 :EFG002: EFG = 1.02811 *10**21 V / m**2 V20 TOT/SRF= 0.89037 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51406 0.00000 0.00000 -0.51406 0.00000 0.00000 0.00000 -0.51406 0.00000 0.00000 -0.51406 0.00000 0.00000 0.00000 1.02811 0.00000 0.00000 1.02811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.32676 *10**21 V / m**2 V20 TOT/SRF= -0.28298 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16338 0.00000 0.00000 0.16338 0.00000 0.00000 0.00000 0.16338 0.00000 0.00000 0.16338 0.00000 0.00000 0.00000 -0.32676 0.00000 0.00000 -0.32676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.069 0.000 0.000 578.069 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114342E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114342E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043155E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857372E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857372E-03 :DEN : DENSITY INTEGRALS = -12241.294551 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77949 -0.77949 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51955 -0.77949 -0.74005 v5,v5c,v5x -1.51955 -0.77949 -0.74005 :VZERY:v0,v0c,v0x -1.84206 -1.07964 -0.76242 v5,v5c,v5x -1.84206 -1.07964 -0.76242 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854215 -3.3854215 -3.3804195 -3.3804195 -3.3771913 :EIG00006: -3.3761098 -2.0031465 -2.0031285 -2.0031285 -2.0031187 :EIG00011: -2.0031187 -2.0030841 -2.0022523 -2.0021878 -2.0021252 :EIG00016: -2.0020403 -1.4606636 -0.4016476 -0.3576084 -0.3576084 :EIG00021: -0.3151041 -0.1766373 0.1964650 0.2978765 0.3112856 :EIG00026: 0.3112856 0.3513110 0.3778736 0.3778736 0.4538553 :EIG00031: 0.4576769 0.4964769 0.5170975 0.5170975 0.5403671 :EIG00036: 0.6201057 0.7190900 0.7256053 0.7256053 0.7897569 :EIG00041: 0.8522939 0.8794680 0.9019917 0.9596634 0.9596634 :EIG00046: 0.9785534 1.1287714 1.1333224 1.1333224 1.1678291 :EIG00051: 1.1896389 1.1953657 1.1961192 1.1961192 1.2329202 :EIG00056: 1.2329202 1.2871632 1.4078669 1.4078669 1.4771400 :EIG00061: 1.5351231 1.5642584 1.5783177 1.5905247 1.5905247 :EIG00066: 1.6493278 1.8968830 1.9006606 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303040 0.344853 2.00000000 :BAN00027: 27 0.318362 0.361596 2.00000000 :BAN00028: 28 0.334654 0.393829 2.00000000 :BAN00029: 29 0.367554 0.419610 2.00000000 :BAN00030: 30 0.402141 0.456941 2.00000000 :BAN00031: 31 0.411422 0.496571 2.00000000 :BAN00032: 32 0.425492 0.502741 2.00000000 :BAN00033: 33 0.449239 0.531081 1.94109069 :BAN00034: 34 0.461802 0.531830 1.86456165 :BAN00035: 35 0.478655 0.605877 0.12694621 :BAN00036: 36 0.485683 0.632850 0.06740145 :BAN00037: 37 0.560742 0.719090 0.00000000 :BAN00038: 38 0.568089 0.725605 0.00000000 :BAN00039: 39 0.688588 0.842918 0.00000000 :BAN00040: 40 0.754901 0.907427 0.00000000 :BAN00041: 41 0.839389 0.960854 0.00000000 Energy to separate low and high energystates: 0.12950 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00790 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0249 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3107 0.1987 0.3776 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.243607 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035234 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4332 6.1752 0.0268 2.1247 4.3084 0.0000 1.2811 1.2628 1.1808 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3695 0.3151 6.0988 0.4388 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.030850 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803612 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0026 0.0004 -1.5165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3122 1.5726 0.3159 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.317437 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439673166 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2742190119 = 26.1941981199 sum_i Sigma_oo(i)*n(i)/2= 82.0463894775 *n/2= 82.0419007695 :EORB -0.700836353212 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325754696 Ry :2S 001: 2S -431.308543068 Ry :2PP001: 2P* -406.201177035 Ry :2P 001: 2P -378.143256347 Ry :3S 001: 3S -90.232935326 Ry :3PP001: 3P* -79.700081394 Ry :3P 001: 3P -74.276653388 Ry :3DD001: 3D* -55.807257376 Ry :3D 001: 3D -54.651250237 Ry :4S 001: 4S -16.878220997 Ry :4PP001: 4P* -13.050130129 Ry :4P 001: 4P -11.919975477 Ry :4DD001: 4D* -5.670238349 Ry :4D 001: 4D -5.478172222 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281171256 Ry :2S 002: 2S -59.205848412 Ry :2PP002: 2P* -50.908010155 Ry :2P 002: 2P -49.990591709 Ry :3S 002: 3S -5.874591080 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.065 0.000 0.000 -455.065 :1S 003: 1S -860.106957439 Ry :2S 003: 2S -108.239633777 Ry :2PP003: 2P* -96.596161097 Ry :2P 003: 2P -93.908879751 Ry :3S 003: 3S -12.996832096 Ry :3PP003: 3P* -9.085804126 Ry :3P 003: 3P -8.716763176 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893457 0.000000 485343.549715 485746.443172 :RTO002: 2 6.073800 0.000000 15302.947578 15309.021378 :RTO003: 3 40.990721 0.000000 36570.167224 36611.157945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696564 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343487 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698312 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029776 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001382 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005628 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001585 :DIS : CHARGE DISTANCE ( 0.0005628 for atom 2 spin 1) 0.0003162 :BIG check (qbig,qrms,qtot) 0.188D-03 0.265D-03 0.316D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0001151 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001567 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 1.0067 Expected 0.1933 Next 0.0831 All 1.0040 :INFO : Bounds 0.492D-01 0.200D+00 0.120D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 3.778 RED 1.007 PRED 0.193 NEXT 0.083 :INFO : DMIXM and Projections 0.492D-01 0.831D-01 :DIRP : |BROYD|= 0.551D-03 |PRATT|= 0.112D-03 ANGLE= 70.5 DEGREES :DIRB : |BROYD|= 0.988D-03 |PRATT|= 0.369D-03 ANGLE= 99.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561240 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340278 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029975 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984719 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.004 0.000 0.000 123.004 partial forces TOTAL FORCE 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 0.000 123.004 partial forces TOTAL FORCE WITH 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 123.004000000 partial forces ------- Ba122.scf0 -------- --------- :ITE629:629. 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 = 0.17824E+00 :EFG001: EFG = -8.25694 *10**21 V / m**2 V20 TOT/SRF= -7.15072 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12847 0.00000 0.00000 4.12847 0.00000 0.00000 0.00000 4.12847 0.00000 0.00000 4.12847 0.00000 0.00000 0.00000 -8.25694 0.00000 0.00000 -8.25694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51018E+00 :EFG002: EFG = 1.02841 *10**21 V / m**2 V20 TOT/SRF= 0.89063 -0.03026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51421 0.00000 0.00000 -0.51421 0.00000 0.00000 0.00000 -0.51421 0.00000 0.00000 -0.51421 0.00000 0.00000 0.00000 1.02841 0.00000 0.00000 1.02841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29704E+00 :EFG003: EFG = -0.33430 *10**21 V / m**2 V20 TOT/SRF= -0.28951 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16715 0.00000 0.00000 0.16715 0.00000 0.00000 0.00000 0.16715 0.00000 0.00000 0.16715 0.00000 0.00000 0.00000 -0.33430 0.00000 0.00000 -0.33430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.164 0.000 0.000 578.164 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115006E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115006E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045672E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856637E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856637E-03 :DEN : DENSITY INTEGRALS = -12241.293991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77951 -0.77951 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51956 -0.77951 -0.74006 v5,v5c,v5x -1.51956 -0.77951 -0.74006 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854289 -3.3854289 -3.3804269 -3.3804269 -3.3771814 :EIG00006: -3.3760998 -2.0031348 -2.0031145 -2.0031145 -2.0031046 :EIG00011: -2.0031046 -2.0030724 -2.0022406 -2.0021728 -2.0021135 :EIG00016: -2.0020253 -1.4606767 -0.4016558 -0.3576206 -0.3576206 :EIG00021: -0.3150978 -0.1766327 0.1964680 0.2978747 0.3112907 :EIG00026: 0.3112907 0.3513041 0.3778785 0.3778785 0.4538613 :EIG00031: 0.4576845 0.4964700 0.5171007 0.5171007 0.5403576 :EIG00036: 0.6200988 0.7190941 0.7256090 0.7256090 0.7897590 :EIG00041: 0.8522899 0.8794710 0.9019922 0.9596579 0.9596579 :EIG00046: 0.9785453 1.1287766 1.1333117 1.1333117 1.1678164 :EIG00051: 1.1896289 1.1953545 1.1961082 1.1961082 1.2329211 :EIG00056: 1.2329211 1.2871666 1.4078622 1.4078622 1.4771412 :EIG00061: 1.5351198 1.5642578 1.5783175 1.5905198 1.5905198 :EIG00066: 1.6493223 1.8968883 1.9006634 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303045 0.344858 2.00000000 :BAN00027: 27 0.318366 0.361597 2.00000000 :BAN00028: 28 0.334656 0.393832 2.00000000 :BAN00029: 29 0.367558 0.419606 2.00000000 :BAN00030: 30 0.402142 0.456947 2.00000000 :BAN00031: 31 0.411424 0.496564 2.00000000 :BAN00032: 32 0.425494 0.502742 2.00000000 :BAN00033: 33 0.449241 0.531085 1.94109836 :BAN00034: 34 0.461806 0.531833 1.86453322 :BAN00035: 35 0.478659 0.605877 0.12695297 :BAN00036: 36 0.485683 0.632850 0.06741545 :BAN00037: 37 0.560740 0.719094 0.00000000 :BAN00038: 38 0.568086 0.725609 0.00000000 :BAN00039: 39 0.688582 0.842918 0.00000000 :BAN00040: 40 0.754896 0.907420 0.00000000 :BAN00041: 41 0.839384 0.960851 0.00000000 Energy to separate low and high energystates: 0.12950 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00790 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0249 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3107 0.1988 0.3776 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.243269 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4332 6.1753 0.0268 2.1247 4.3084 0.0000 1.2810 1.2629 1.1809 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3695 0.3151 6.0989 0.4388 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.036288 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803585 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0026 0.0004 -1.5165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3122 1.5726 0.3159 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.316580 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439445030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2742190119 = 26.1941981199 sum_i Sigma_oo(i)*n(i)/2= 82.0463894775 *n/2= 82.0419007695 :EORB -0.700836353212 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325786148 Ry :2S 001: 2S -431.308571615 Ry :2PP001: 2P* -406.201206184 Ry :2P 001: 2P -378.143285289 Ry :3S 001: 3S -90.232958908 Ry :3PP001: 3P* -79.700105211 Ry :3P 001: 3P -74.276676976 Ry :3DD001: 3D* -55.807281591 Ry :3D 001: 3D -54.651274369 Ry :4S 001: 4S -16.878239839 Ry :4PP001: 4P* -13.050148778 Ry :4P 001: 4P -11.919993870 Ry :4DD001: 4D* -5.670256190 Ry :4D 001: 4D -5.478189978 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281194488 Ry :2S 002: 2S -59.205862093 Ry :2PP002: 2P* -50.908025111 Ry :2P 002: 2P -49.990606552 Ry :3S 002: 3S -5.874593079 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.145 0.000 0.000 -455.145 :1S 003: 1S -860.106936266 Ry :2S 003: 2S -108.239615489 Ry :2PP003: 2P* -96.596142306 Ry :2P 003: 2P -93.908861026 Ry :3S 003: 3S -12.996818711 Ry :3PP003: 3P* -9.085790706 Ry :3P 003: 3P -8.716749817 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894290 0.000000 485343.550965 485746.445256 :RTO002: 2 6.073771 0.000000 15302.947988 15309.021758 :RTO003: 3 40.990464 0.000000 36570.166951 36611.157415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343572 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561240 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340278 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029975 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001156 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002028 :DIS : CHARGE DISTANCE ( 0.0005337 for atom 2 spin 1) 0.0003177 :BIG check (qbig,qrms,qtot) 0.178D-03 0.258D-03 0.318D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0001082 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001586 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 0.9765 Expected 0.0831 Next 0.0663 All 1.0057 :INFO : Bounds 0.489D-01 0.200D+00 0.151D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.679 RED 0.977 PRED 0.083 NEXT 0.066 :INFO : DMIXM and Projections 0.489D-01 0.663D-01 :DIRP : |BROYD|= 0.650D-04 |PRATT|= 0.102D-03 ANGLE= 88.1 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.369D-03 ANGLE= 120.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561206 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340272 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984720 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.019 0.000 0.000 123.019 partial forces TOTAL FORCE 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 0.000 123.019 partial forces TOTAL FORCE WITH 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 123.019000000 partial forces ------- Ba122.scf0 -------- --------- :ITE630:630. 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 = 0.17824E+00 :EFG001: EFG = -8.25685 *10**21 V / m**2 V20 TOT/SRF= -7.15064 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12843 0.00000 0.00000 4.12843 0.00000 0.00000 0.00000 4.12843 0.00000 0.00000 4.12843 0.00000 0.00000 0.00000 -8.25685 0.00000 0.00000 -8.25685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51017E+00 :EFG002: EFG = 1.02844 *10**21 V / m**2 V20 TOT/SRF= 0.89065 -0.03027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51422 0.00000 0.00000 -0.51422 0.00000 0.00000 0.00000 -0.51422 0.00000 0.00000 -0.51422 0.00000 0.00000 0.00000 1.02844 0.00000 0.00000 1.02844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29704E+00 :EFG003: EFG = -0.33527 *10**21 V / m**2 V20 TOT/SRF= -0.29035 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16763 0.00000 0.00000 0.16763 0.00000 0.00000 0.00000 0.16763 0.00000 0.00000 0.16763 0.00000 0.00000 0.00000 -0.33527 0.00000 0.00000 -0.33527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.238 0.000 0.000 578.238 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115072E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045963E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045963E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856529E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856529E-03 :DEN : DENSITY INTEGRALS = -12241.294115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77950 -0.77950 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51956 -0.77950 -0.74006 v5,v5c,v5x -1.51956 -0.77950 -0.74006 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854290 -3.3854290 -3.3804270 -3.3804270 -3.3771798 :EIG00006: -3.3760982 -2.0031357 -2.0031151 -2.0031151 -2.0031052 :EIG00011: -2.0031052 -2.0030733 -2.0022414 -2.0021733 -2.0021143 :EIG00016: -2.0020258 -1.4606748 -0.4016547 -0.3576185 -0.3576185 :EIG00021: -0.3150987 -0.1766331 0.1964682 0.2978739 0.3112905 :EIG00026: 0.3112905 0.3513029 0.3778780 0.3778780 0.4538623 :EIG00031: 0.4576852 0.4964694 0.5171007 0.5171007 0.5403569 :EIG00036: 0.6201003 0.7190943 0.7256096 0.7256096 0.7897588 :EIG00041: 0.8522908 0.8794711 0.9019915 0.9596582 0.9596582 :EIG00046: 0.9785473 1.1287769 1.1333137 1.1333137 1.1678182 :EIG00051: 1.1896301 1.1953563 1.1961095 1.1961095 1.2329209 :EIG00056: 1.2329209 1.2871680 1.4078625 1.4078625 1.4771408 :EIG00061: 1.5351199 1.5642577 1.5783168 1.5905208 1.5905208 :EIG00066: 1.6493233 1.8968883 1.9006631 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303044 0.344857 2.00000000 :BAN00027: 27 0.318365 0.361597 2.00000000 :BAN00028: 28 0.334655 0.393831 2.00000000 :BAN00029: 29 0.367558 0.419606 2.00000000 :BAN00030: 30 0.402142 0.456949 2.00000000 :BAN00031: 31 0.411424 0.496563 2.00000000 :BAN00032: 32 0.425495 0.502742 2.00000000 :BAN00033: 33 0.449241 0.531085 1.94109996 :BAN00034: 34 0.461807 0.531833 1.86453017 :BAN00035: 35 0.478660 0.605878 0.12695280 :BAN00036: 36 0.485683 0.632851 0.06741707 :BAN00037: 37 0.560740 0.719094 0.00000000 :BAN00038: 38 0.568086 0.725610 0.00000000 :BAN00039: 39 0.688583 0.842919 0.00000000 :BAN00040: 40 0.754897 0.907421 0.00000000 :BAN00041: 41 0.839385 0.960852 0.00000000 Energy to separate low and high energystates: 0.12950 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00790 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0249 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3107 0.1988 0.3776 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.243143 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4332 6.1753 0.0268 2.1247 4.3084 0.0000 1.2810 1.2629 1.1809 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3695 0.3151 6.0989 0.4388 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.036796 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803586 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0026 0.0004 -1.5165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3122 1.5726 0.3159 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.316518 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000008 :SUM : SUM OF EIGENVALUES = -77.439437881 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2742190119 = 26.1941981199 sum_i Sigma_oo(i)*n(i)/2= 82.0463894775 *n/2= 82.0419007695 :EORB -0.700836353212 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325784405 Ry :2S 001: 2S -431.308569705 Ry :2PP001: 2P* -406.201204306 Ry :2P 001: 2P -378.143283399 Ry :3S 001: 3S -90.232956778 Ry :3PP001: 3P* -79.700103090 Ry :3P 001: 3P -74.276674848 Ry :3DD001: 3D* -55.807279485 Ry :3D 001: 3D -54.651272260 Ry :4S 001: 4S -16.878237677 Ry :4PP001: 4P* -13.050146616 Ry :4P 001: 4P -11.919991709 Ry :4DD001: 4D* -5.670254033 Ry :4D 001: 4D -5.478187822 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281191456 Ry :2S 002: 2S -59.205858884 Ry :2PP002: 2P* -50.908021873 Ry :2P 002: 2P -49.990603317 Ry :3S 002: 3S -5.874592393 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.188 0.000 0.000 -455.188 :1S 003: 1S -860.106937707 Ry :2S 003: 2S -108.239616803 Ry :2PP003: 2P* -96.596143648 Ry :2P 003: 2P -93.908862365 Ry :3S 003: 3S -12.996819446 Ry :3PP003: 3P* -9.085791427 Ry :3P 003: 3P -8.716750524 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894197 0.000000 485343.551003 485746.445200 :RTO002: 2 6.073786 0.000000 15302.947956 15309.021741 :RTO003: 3 40.990471 0.000000 36570.166952 36611.157423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696797 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343640 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99418 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561206 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340272 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002046 :DIS : CHARGE DISTANCE ( 0.0005445 for atom 2 spin 1) 0.0003233 :BIG check (qbig,qrms,qtot) 0.181D-03 0.263D-03 0.323D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66628 DISTAN 0.0001084 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001601 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 1.0055 Expected 0.0663 Next 0.0431 All 1.0090 :INFO : Bounds 0.485D-01 0.200D+00 0.232D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 3.590 RED 1.006 PRED 0.066 NEXT 0.043 :INFO : DMIXM and Projections 0.485D-01 0.431D-01 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.991D-04 ANGLE= 94.9 DEGREES :DIRB : |BROYD|= 0.291D-03 |PRATT|= 0.368D-03 ANGLE= 135.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340258 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029999 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984713 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.050 0.000 0.000 123.050 partial forces TOTAL FORCE 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 0.000 123.050 partial forces TOTAL FORCE WITH 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 123.050000000 partial forces ------- Ba122.scf0 -------- --------- :ITE631:631. 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 = 0.17824E+00 :EFG001: EFG = -8.25670 *10**21 V / m**2 V20 TOT/SRF= -7.15051 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12835 0.00000 0.00000 4.12835 0.00000 0.00000 0.00000 4.12835 0.00000 0.00000 4.12835 0.00000 0.00000 0.00000 -8.25670 0.00000 0.00000 -8.25670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51017E+00 :EFG002: EFG = 1.02892 *10**21 V / m**2 V20 TOT/SRF= 0.89107 -0.03028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51446 0.00000 0.00000 -0.51446 0.00000 0.00000 0.00000 -0.51446 0.00000 0.00000 -0.51446 0.00000 0.00000 0.00000 1.02892 0.00000 0.00000 1.02892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29704E+00 :EFG003: EFG = -0.33739 *10**21 V / m**2 V20 TOT/SRF= -0.29219 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16869 0.00000 0.00000 0.16869 0.00000 0.00000 0.00000 0.16869 0.00000 0.00000 0.16869 0.00000 0.00000 0.00000 -0.33739 0.00000 0.00000 -0.33739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.438 0.000 0.000 578.438 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115173E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115173E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046586E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046586E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856360E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856360E-03 :DEN : DENSITY INTEGRALS = -12241.294651 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77949 -0.77949 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51955 -0.77949 -0.74006 v5,v5c,v5x -1.51955 -0.77949 -0.74006 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854259 -3.3854259 -3.3804238 -3.3804238 -3.3771754 :EIG00006: -3.3760938 -2.0031404 -2.0031192 -2.0031192 -2.0031093 :EIG00011: -2.0031093 -2.0030780 -2.0022461 -2.0021772 -2.0021190 :EIG00016: -2.0020297 -1.4606673 -0.4016503 -0.3576107 -0.3576107 :EIG00021: -0.3151021 -0.1766349 0.1964685 0.2978727 0.3112900 :EIG00026: 0.3112900 0.3513018 0.3778763 0.3778763 0.4538651 :EIG00031: 0.4576871 0.4964706 0.5171014 0.5171014 0.5403582 :EIG00036: 0.6201054 0.7190948 0.7256113 0.7256113 0.7897577 :EIG00041: 0.8522940 0.8794712 0.9019903 0.9596600 0.9596600 :EIG00046: 0.9785544 1.1287771 1.1333213 1.1333213 1.1678254 :EIG00051: 1.1896352 1.1953631 1.1961151 1.1961151 1.2329203 :EIG00056: 1.2329203 1.2871715 1.4078643 1.4078643 1.4771394 :EIG00061: 1.5351209 1.5642571 1.5783150 1.5905246 1.5905246 :EIG00066: 1.6493269 1.8968876 1.9006621 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303044 0.344856 2.00000000 :BAN00027: 27 0.318364 0.361596 2.00000000 :BAN00028: 28 0.334654 0.393831 2.00000000 :BAN00029: 29 0.367556 0.419606 2.00000000 :BAN00030: 30 0.402141 0.456951 2.00000000 :BAN00031: 31 0.411423 0.496564 2.00000000 :BAN00032: 32 0.425496 0.502744 2.00000000 :BAN00033: 33 0.449243 0.531085 1.94110221 :BAN00034: 34 0.461809 0.531833 1.86452726 :BAN00035: 35 0.478662 0.605880 0.12695101 :BAN00036: 36 0.485685 0.632853 0.06741952 :BAN00037: 37 0.560741 0.719095 0.00000000 :BAN00038: 38 0.568087 0.725611 0.00000000 :BAN00039: 39 0.688588 0.842920 0.00000000 :BAN00040: 40 0.754901 0.907425 0.00000000 :BAN00041: 41 0.839389 0.960855 0.00000000 Energy to separate low and high energystates: 0.12950 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00791 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0249 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3107 0.1988 0.3776 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.242840 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4332 6.1752 0.0268 2.1247 4.3084 0.0000 1.2810 1.2629 1.1809 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3695 0.3151 6.0988 0.4388 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.037091 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803594 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0026 0.0004 -1.5165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3122 1.5726 0.3159 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.316450 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439446780 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2742190119 = 26.1941981199 sum_i Sigma_oo(i)*n(i)/2= 82.0463894775 *n/2= 82.0419007695 :EORB -0.700836353212 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325774679 Ry :2S 001: 2S -431.308559866 Ry :2PP001: 2P* -406.201194480 Ry :2P 001: 2P -378.143273568 Ry :3S 001: 3S -90.232947003 Ry :3PP001: 3P* -79.700093309 Ry :3P 001: 3P -74.276665080 Ry :3DD001: 3D* -55.807269688 Ry :3D 001: 3D -54.651262466 Ry :4S 001: 4S -16.878228542 Ry :4PP001: 4P* -13.050137513 Ry :4P 001: 4P -11.919982644 Ry :4DD001: 4D* -5.670245064 Ry :4D 001: 4D -5.478178868 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281175997 Ry :2S 002: 2S -59.205844327 Ry :2PP002: 2P* -50.908007014 Ry :2P 002: 2P -49.990588489 Ry :3S 002: 3S -5.874588191 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.297 0.000 0.000 -455.297 :1S 003: 1S -860.106945230 Ry :2S 003: 2S -108.239623566 Ry :2PP003: 2P* -96.596150560 Ry :2P 003: 2P -93.908869257 Ry :3S 003: 3S -12.996823966 Ry :3PP003: 3P* -9.085795910 Ry :3P 003: 3P -8.716754958 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893803 0.000000 485343.550934 485746.444737 :RTO002: 2 6.073828 0.000000 15302.947785 15309.021613 :RTO003: 3 40.990534 0.000000 36570.166985 36611.157519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502279 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343495 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340258 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029999 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001311 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005852 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002009 :DIS : CHARGE DISTANCE ( 0.0005852 for atom 2 spin 1) 0.0003406 :BIG check (qbig,qrms,qtot) 0.195D-03 0.280D-03 0.341D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66633 DISTAN 0.0001091 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001682 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 1.0288 Expected 0.0431 Next 0.0305 All 1.0474 :INFO : Bounds 0.463D-01 0.200D+00 0.327D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 3.515 RED 1.029 PRED 0.043 NEXT 0.031 :INFO : DMIXM and Projections 0.463D-01 0.305D-01 :DIRP : |BROYD|= 0.243D-04 |PRATT|= 0.932D-04 ANGLE= 88.1 DEGREES :DIRB : |BROYD|= 0.746D-04 |PRATT|= 0.367D-03 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340227 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984718 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.141 0.000 0.000 123.141 partial forces TOTAL FORCE 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 0.000 123.141 partial forces TOTAL FORCE WITH 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 123.141000000 partial forces ------- Ba122.scf0 -------- --------- :ITE632:632. 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 = 0.17824E+00 :EFG001: EFG = -8.25638 *10**21 V / m**2 V20 TOT/SRF= -7.15024 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12819 0.00000 0.00000 4.12819 0.00000 0.00000 0.00000 4.12819 0.00000 0.00000 4.12819 0.00000 0.00000 0.00000 -8.25638 0.00000 0.00000 -8.25638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51017E+00 :EFG002: EFG = 1.02870 *10**21 V / m**2 V20 TOT/SRF= 0.89088 -0.03028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51435 0.00000 0.00000 -0.51435 0.00000 0.00000 0.00000 -0.51435 0.00000 0.00000 -0.51435 0.00000 0.00000 0.00000 1.02870 0.00000 0.00000 1.02870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29704E+00 :EFG003: EFG = -0.33777 *10**21 V / m**2 V20 TOT/SRF= -0.29251 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16888 0.00000 0.00000 0.16888 0.00000 0.00000 0.00000 0.16888 0.00000 0.00000 0.16888 0.00000 0.00000 0.00000 -0.33777 0.00000 0.00000 -0.33777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.441 0.000 0.000 578.441 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115207E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046679E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046679E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856254E-03 :DEN : DENSITY INTEGRALS = -12241.294619 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77949 -0.77949 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51955 -0.77949 -0.74006 v5,v5c,v5x -1.51955 -0.77949 -0.74006 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854291 -3.3854291 -3.3804271 -3.3804271 -3.3771774 :EIG00006: -3.3760958 -2.0031378 -2.0031165 -2.0031165 -2.0031067 :EIG00011: -2.0031067 -2.0030754 -2.0022435 -2.0021745 -2.0021165 :EIG00016: -2.0020270 -1.4606676 -0.4016504 -0.3576109 -0.3576109 :EIG00021: -0.3151016 -0.1766343 0.1964685 0.2978713 0.3112890 :EIG00026: 0.3112890 0.3512992 0.3778759 0.3778759 0.4538640 :EIG00031: 0.4576855 0.4964675 0.5170999 0.5170999 0.5403552 :EIG00036: 0.6201056 0.7190949 0.7256111 0.7256111 0.7897580 :EIG00041: 0.8522940 0.8794708 0.9019893 0.9596597 0.9596597 :EIG00046: 0.9785546 1.1287773 1.1333211 1.1333211 1.1678250 :EIG00051: 1.1896346 1.1953628 1.1961146 1.1961146 1.2329204 :EIG00056: 1.2329204 1.2871719 1.4078639 1.4078639 1.4771394 :EIG00061: 1.5351206 1.5642573 1.5783145 1.5905242 1.5905242 :EIG00066: 1.6493266 1.8968877 1.9006617 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303043 0.344856 2.00000000 :BAN00027: 27 0.318363 0.361595 2.00000000 :BAN00028: 28 0.334653 0.393829 2.00000000 :BAN00029: 29 0.367556 0.419603 2.00000000 :BAN00030: 30 0.402139 0.456950 2.00000000 :BAN00031: 31 0.411421 0.496561 2.00000000 :BAN00032: 32 0.425495 0.502744 2.00000000 :BAN00033: 33 0.449241 0.531083 1.94110481 :BAN00034: 34 0.461807 0.531832 1.86452520 :BAN00035: 35 0.478659 0.605880 0.12695103 :BAN00036: 36 0.485683 0.632853 0.06741896 :BAN00037: 37 0.560739 0.719095 0.00000000 :BAN00038: 38 0.568085 0.725611 0.00000000 :BAN00039: 39 0.688588 0.842920 0.00000000 :BAN00040: 40 0.754901 0.907425 0.00000000 :BAN00041: 41 0.839389 0.960855 0.00000000 Energy to separate low and high energystates: 0.12949 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00790 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0249 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3107 0.1988 0.3776 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.242817 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035256 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4332 6.1753 0.0268 2.1247 4.3084 0.0000 1.2810 1.2629 1.1809 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3695 0.3151 6.0989 0.4388 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.037430 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803585 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0026 0.0004 -1.5165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3122 1.5726 0.3159 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.316374 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439457098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2742190119 = 26.1941981199 sum_i Sigma_oo(i)*n(i)/2= 82.0463894775 *n/2= 82.0419007695 :EORB -0.700836353212 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325776555 Ry :2S 001: 2S -431.308561554 Ry :2PP001: 2P* -406.201196206 Ry :2P 001: 2P -378.143275281 Ry :3S 001: 3S -90.232948369 Ry :3PP001: 3P* -79.700094690 Ry :3P 001: 3P -74.276666445 Ry :3DD001: 3D* -55.807271095 Ry :3D 001: 3D -54.651263868 Ry :4S 001: 4S -16.878229522 Ry :4PP001: 4P* -13.050138475 Ry :4P 001: 4P -11.919983582 Ry :4DD001: 4D* -5.670245949 Ry :4D 001: 4D -5.478179745 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281180064 Ry :2S 002: 2S -59.205848066 Ry :2PP002: 2P* -50.908010804 Ry :2P 002: 2P -49.990592275 Ry :3S 002: 3S -5.874591088 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.300 0.000 0.000 -455.300 :1S 003: 1S -860.106941028 Ry :2S 003: 2S -108.239619844 Ry :2PP003: 2P* -96.596146753 Ry :2P 003: 2P -93.908865461 Ry :3S 003: 3S -12.996821245 Ry :3PP003: 3P* -9.085793198 Ry :3P 003: 3P -8.716752266 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893820 0.000000 485343.551026 485746.444846 :RTO002: 2 6.073837 0.000000 15302.947813 15309.021650 :RTO003: 3 40.990490 0.000000 36570.166946 36611.157437 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343701 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027770 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340227 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005818 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002112 :DIS : CHARGE DISTANCE ( 0.0005818 for atom 2 spin 1) 0.0003436 :BIG check (qbig,qrms,qtot) 0.194D-03 0.280D-03 0.344D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66634 DISTAN 0.0001094 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001662 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.9958 Expected 0.0305 Next 0.0307 All 0.9891 :INFO : Bounds 0.468D-01 0.200D+00 0.326D+01 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 3.442 RED 0.996 PRED 0.031 NEXT 0.031 :INFO : DMIXM and Projections 0.468D-01 0.307D-01 :DIRP : |BROYD|= 0.360D-04 |PRATT|= 0.926D-04 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.367D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698319 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340262 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030027 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984723 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.141 0.000 0.000 123.141 partial forces TOTAL FORCE 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 0.000 123.141 partial forces TOTAL FORCE WITH 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 123.141000000 partial forces ------- Ba122.scf0 -------- --------- :ITE633:633. 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 = 0.17824E+00 :EFG001: EFG = -8.25654 *10**21 V / m**2 V20 TOT/SRF= -7.15038 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12827 0.00000 0.00000 4.12827 0.00000 0.00000 0.00000 4.12827 0.00000 0.00000 4.12827 0.00000 0.00000 0.00000 -8.25654 0.00000 0.00000 -8.25654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51017E+00 :EFG002: EFG = 1.02813 *10**21 V / m**2 V20 TOT/SRF= 0.89039 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51407 0.00000 0.00000 -0.51407 0.00000 0.00000 0.00000 -0.51407 0.00000 0.00000 -0.51407 0.00000 0.00000 0.00000 1.02813 0.00000 0.00000 1.02813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29704E+00 :EFG003: EFG = -0.33730 *10**21 V / m**2 V20 TOT/SRF= -0.29211 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16865 0.00000 0.00000 0.16865 0.00000 0.00000 0.00000 0.16865 0.00000 0.00000 0.16865 0.00000 0.00000 0.00000 -0.33730 0.00000 0.00000 -0.33730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.437 0.000 0.000 578.437 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115225E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046558E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046558E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856237E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856237E-03 :DEN : DENSITY INTEGRALS = -12241.294434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77950 -0.77950 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51956 -0.77950 -0.74006 v5,v5c,v5x -1.51956 -0.77950 -0.74006 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854295 -3.3854295 -3.3804275 -3.3804275 -3.3771752 :EIG00006: -3.3760936 -2.0031382 -2.0031169 -2.0031169 -2.0031071 :EIG00011: -2.0031071 -2.0030758 -2.0022439 -2.0021749 -2.0021168 :EIG00016: -2.0020274 -1.4606695 -0.4016514 -0.3576129 -0.3576129 :EIG00021: -0.3151011 -0.1766341 0.1964686 0.2978713 0.3112900 :EIG00026: 0.3112900 0.3512993 0.3778767 0.3778767 0.4538652 :EIG00031: 0.4576874 0.4964670 0.5171008 0.5171008 0.5403548 :EIG00036: 0.6201045 0.7190948 0.7256113 0.7256113 0.7897581 :EIG00041: 0.8522933 0.8794715 0.9019894 0.9596591 0.9596591 :EIG00046: 0.9785528 1.1287779 1.1333194 1.1333194 1.1678234 :EIG00051: 1.1896336 1.1953613 1.1961133 1.1961133 1.2329204 :EIG00056: 1.2329204 1.2871714 1.4078634 1.4078634 1.4771396 :EIG00061: 1.5351203 1.5642573 1.5783148 1.5905236 1.5905236 :EIG00066: 1.6493261 1.8968880 1.9006618 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303044 0.344857 2.00000000 :BAN00027: 27 0.318364 0.361595 2.00000000 :BAN00028: 28 0.334654 0.393830 2.00000000 :BAN00029: 29 0.367556 0.419604 2.00000000 :BAN00030: 30 0.402140 0.456951 2.00000000 :BAN00031: 31 0.411422 0.496561 2.00000000 :BAN00032: 32 0.425495 0.502744 2.00000000 :BAN00033: 33 0.449242 0.531084 1.94110528 :BAN00034: 34 0.461808 0.531833 1.86452358 :BAN00035: 35 0.478661 0.605880 0.12695398 :BAN00036: 36 0.485683 0.632853 0.06742306 :BAN00037: 37 0.560740 0.719095 0.00000000 :BAN00038: 38 0.568085 0.725611 0.00000000 :BAN00039: 39 0.688587 0.842919 0.00000000 :BAN00040: 40 0.754900 0.907424 0.00000000 :BAN00041: 41 0.839388 0.960854 0.00000000 Energy to separate low and high energystates: 0.12950 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00790 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072066 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0249 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3107 0.1988 0.3776 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.242843 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4332 6.1752 0.0268 2.1247 4.3084 0.0000 1.2810 1.2629 1.1809 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3695 0.3151 6.0989 0.4388 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.038304 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803586 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0026 0.0004 -1.5165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3122 1.5726 0.3159 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.316350 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439456253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2742190119 = 26.1941981199 sum_i Sigma_oo(i)*n(i)/2= 82.0463894775 *n/2= 82.0419007695 :EORB -0.700836353212 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325778788 Ry :2S 001: 2S -431.308563773 Ry :2PP001: 2P* -406.201198436 Ry :2P 001: 2P -378.143277508 Ry :3S 001: 3S -90.232950423 Ry :3PP001: 3P* -79.700096752 Ry :3P 001: 3P -74.276668498 Ry :3DD001: 3D* -55.807273175 Ry :3D 001: 3D -54.651265945 Ry :4S 001: 4S -16.878231378 Ry :4PP001: 4P* -13.050140329 Ry :4P 001: 4P -11.919985432 Ry :4DD001: 4D* -5.670247798 Ry :4D 001: 4D -5.478181593 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281183698 Ry :2S 002: 2S -59.205850807 Ry :2PP002: 2P* -50.908013709 Ry :2P 002: 2P -49.990595164 Ry :3S 002: 3S -5.874590732 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.304 0.000 0.000 -455.304 :1S 003: 1S -860.106942471 Ry :2S 003: 2S -108.239621050 Ry :2PP003: 2P* -96.596148009 Ry :2P 003: 2P -93.908866710 Ry :3S 003: 3S -12.996821690 Ry :3PP003: 3P* -9.085793636 Ry :3P 003: 3P -8.716752688 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893909 0.000000 485343.551056 485746.444965 :RTO002: 2 6.073823 0.000000 15302.947863 15309.021686 :RTO003: 3 40.990487 0.000000 36570.166979 36611.157467 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696718 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343631 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698319 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340262 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030027 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005733 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002105 :DIS : CHARGE DISTANCE ( 0.0005733 for atom 2 spin 1) 0.0003391 :BIG check (qbig,qrms,qtot) 0.191D-03 0.276D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66633 DISTAN 0.0001082 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001633 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.9854 Expected 0.0307 Next 0.0276 All 0.9829 :INFO : Bounds 0.476D-01 0.200D+00 0.363D+01 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 3.373 RED 0.985 PRED 0.031 NEXT 0.028 :INFO : DMIXM and Projections 0.476D-01 0.276D-01 :DIRP : |BROYD|= 0.959D-05 |PRATT|= 0.913D-04 ANGLE= 82.6 DEGREES :DIRB : |BROYD|= 0.334D-04 |PRATT|= 0.366D-03 ANGLE= 106.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698308 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340253 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984721 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.133 0.000 0.000 123.133 partial forces TOTAL FORCE 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 0.000 123.133 partial forces TOTAL FORCE WITH 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 123.133000000 partial forces ------- Ba122.scf0 -------- --------- :ITE634:634. 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 = 0.17824E+00 :EFG001: EFG = -8.25651 *10**21 V / m**2 V20 TOT/SRF= -7.15035 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12826 0.00000 0.00000 4.12826 0.00000 0.00000 0.00000 4.12826 0.00000 0.00000 4.12826 0.00000 0.00000 0.00000 -8.25651 0.00000 0.00000 -8.25651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51017E+00 :EFG002: EFG = 1.02807 *10**21 V / m**2 V20 TOT/SRF= 0.89034 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51404 0.00000 0.00000 -0.51404 0.00000 0.00000 0.00000 -0.51404 0.00000 0.00000 -0.51404 0.00000 0.00000 0.00000 1.02807 0.00000 0.00000 1.02807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29704E+00 :EFG003: EFG = -0.33739 *10**21 V / m**2 V20 TOT/SRF= -0.29219 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16870 0.00000 0.00000 0.16870 0.00000 0.00000 0.00000 0.16870 0.00000 0.00000 0.16870 0.00000 0.00000 0.00000 -0.33739 0.00000 0.00000 -0.33739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.419 0.000 0.000 578.419 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115204E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046570E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856243E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856243E-03 :DEN : DENSITY INTEGRALS = -12241.294506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77950 -0.77950 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51956 -0.77950 -0.74006 v5,v5c,v5x -1.51956 -0.77950 -0.74006 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854290 -3.3854290 -3.3804270 -3.3804270 -3.3771749 :EIG00006: -3.3760933 -2.0031369 -2.0031157 -2.0031157 -2.0031059 :EIG00011: -2.0031059 -2.0030745 -2.0022427 -2.0021737 -2.0021156 :EIG00016: -2.0020263 -1.4606704 -0.4016520 -0.3576137 -0.3576137 :EIG00021: -0.3151007 -0.1766339 0.1964686 0.2978716 0.3112904 :EIG00026: 0.3112904 0.3512998 0.3778770 0.3778770 0.4538653 :EIG00031: 0.4576876 0.4964676 0.5171012 0.5171012 0.5403553 :EIG00036: 0.6201040 0.7190949 0.7256115 0.7256115 0.7897582 :EIG00041: 0.8522930 0.8794716 0.9019897 0.9596589 0.9596589 :EIG00046: 0.9785522 1.1287779 1.1333185 1.1333185 1.1678224 :EIG00051: 1.1896329 1.1953604 1.1961125 1.1961125 1.2329205 :EIG00056: 1.2329205 1.2871711 1.4078631 1.4078631 1.4771397 :EIG00061: 1.5351201 1.5642573 1.5783152 1.5905231 1.5905231 :EIG00066: 1.6493255 1.8968881 1.9006619 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303044 0.344857 2.00000000 :BAN00027: 27 0.318365 0.361596 2.00000000 :BAN00028: 28 0.334654 0.393830 2.00000000 :BAN00029: 29 0.367557 0.419604 2.00000000 :BAN00030: 30 0.402141 0.456951 2.00000000 :BAN00031: 31 0.411423 0.496561 2.00000000 :BAN00032: 32 0.425496 0.502743 2.00000000 :BAN00033: 33 0.449242 0.531085 1.94110410 :BAN00034: 34 0.461808 0.531833 1.86452274 :BAN00035: 35 0.478661 0.605880 0.12695341 :BAN00036: 36 0.485683 0.632853 0.06742253 :BAN00037: 37 0.560740 0.719095 0.00000000 :BAN00038: 38 0.568086 0.725611 0.00000000 :BAN00039: 39 0.688586 0.842919 0.00000000 :BAN00040: 40 0.754900 0.907424 0.00000000 :BAN00041: 41 0.839388 0.960854 0.00000000 Energy to separate low and high energystates: 0.12950 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00791 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0249 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3107 0.1988 0.3776 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.242869 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4332 6.1752 0.0268 2.1247 4.3084 0.0000 1.2810 1.2629 1.1809 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3695 0.3151 6.0989 0.4388 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.038251 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803586 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0026 0.0004 -1.5165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3122 1.5726 0.3159 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.316371 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439424168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2742190119 = 26.1941981199 sum_i Sigma_oo(i)*n(i)/2= 82.0463894775 *n/2= 82.0419007695 :EORB -0.700836353212 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325780616 Ry :2S 001: 2S -431.308565533 Ry :2PP001: 2P* -406.201200207 Ry :2P 001: 2P -378.143279275 Ry :3S 001: 3S -90.232952119 Ry :3PP001: 3P* -79.700098452 Ry :3P 001: 3P -74.276670194 Ry :3DD001: 3D* -55.807274879 Ry :3D 001: 3D -54.651267648 Ry :4S 001: 4S -16.878232900 Ry :4PP001: 4P* -13.050141837 Ry :4P 001: 4P -11.919986924 Ry :4DD001: 4D* -5.670249246 Ry :4D 001: 4D -5.478183034 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281181243 Ry :2S 002: 2S -59.205849161 Ry :2PP002: 2P* -50.908011945 Ry :2P 002: 2P -49.990593411 Ry :3S 002: 3S -5.874590279 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.293 0.000 0.000 -455.293 :1S 003: 1S -860.106939329 Ry :2S 003: 2S -108.239618394 Ry :2PP003: 2P* -96.596145256 Ry :2P 003: 2P -93.908863970 Ry :3S 003: 3S -12.996820408 Ry :3PP003: 3P* -9.085792365 Ry :3P 003: 3P -8.716751443 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893993 0.000000 485343.551095 485746.445088 :RTO002: 2 6.073821 0.000000 15302.947842 15309.021663 :RTO003: 3 40.990479 0.000000 36570.166930 36611.157408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343600 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698308 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340253 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005739 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002096 :DIS : CHARGE DISTANCE ( 0.0005739 for atom 2 spin 1) 0.0003386 :BIG check (qbig,qrms,qtot) 0.191D-03 0.276D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66633 DISTAN 0.0001081 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001636 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 1.0007 Expected 0.0276 Next 0.0249 All 1.0021 :INFO : Bounds 0.475D-01 0.200D+00 0.402D+01 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 3.309 RED 1.001 PRED 0.028 NEXT 0.025 :INFO : DMIXM and Projections 0.475D-01 0.249D-01 :DIRP : |BROYD|= 0.215D-04 |PRATT|= 0.893D-04 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.909D-04 |PRATT|= 0.366D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340259 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030017 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984720 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.126 0.000 0.000 123.126 partial forces TOTAL FORCE 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 0.000 123.126 partial forces TOTAL FORCE WITH 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 123.126000000 partial forces ------- Ba122.scf0 -------- --------- :ITE635:635. 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 = 0.17824E+00 :EFG001: EFG = -8.25661 *10**21 V / m**2 V20 TOT/SRF= -7.15044 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12831 0.00000 0.00000 4.12831 0.00000 0.00000 0.00000 4.12831 0.00000 0.00000 4.12831 0.00000 0.00000 0.00000 -8.25661 0.00000 0.00000 -8.25661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51017E+00 :EFG002: EFG = 1.02743 *10**21 V / m**2 V20 TOT/SRF= 0.88978 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51372 0.00000 0.00000 -0.51372 0.00000 0.00000 0.00000 -0.51372 0.00000 0.00000 -0.51372 0.00000 0.00000 0.00000 1.02743 0.00000 0.00000 1.02743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29704E+00 :EFG003: EFG = -0.33720 *10**21 V / m**2 V20 TOT/SRF= -0.29202 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16860 0.00000 0.00000 0.16860 0.00000 0.00000 0.00000 0.16860 0.00000 0.00000 0.16860 0.00000 0.00000 0.00000 -0.33720 0.00000 0.00000 -0.33720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.385 0.000 0.000 578.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115168E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115168E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046488E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856242E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856242E-03 :DEN : DENSITY INTEGRALS = -12241.294462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77950 -0.77950 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51956 -0.77950 -0.74006 v5,v5c,v5x -1.51956 -0.77950 -0.74006 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854290 -3.3854290 -3.3804269 -3.3804269 -3.3771730 :EIG00006: -3.3760914 -2.0031349 -2.0031138 -2.0031138 -2.0031040 :EIG00011: -2.0031040 -2.0030725 -2.0022407 -2.0021719 -2.0021136 :EIG00016: -2.0020244 -1.4606736 -0.4016539 -0.3576169 -0.3576169 :EIG00021: -0.3150997 -0.1766335 0.1964687 0.2978721 0.3112916 :EIG00026: 0.3112916 0.3513004 0.3778782 0.3778782 0.4538661 :EIG00031: 0.4576892 0.4964677 0.5171023 0.5171023 0.5403555 :EIG00036: 0.6201021 0.7190949 0.7256118 0.7256118 0.7897584 :EIG00041: 0.8522919 0.8794722 0.9019904 0.9596580 0.9596580 :EIG00046: 0.9785495 1.1287784 1.1333154 1.1333154 1.1678193 :EIG00051: 1.1896306 1.1953573 1.1961099 1.1961099 1.2329207 :EIG00056: 1.2329207 1.2871702 1.4078620 1.4078620 1.4771400 :EIG00061: 1.5351194 1.5642573 1.5783160 1.5905216 1.5905216 :EIG00066: 1.6493240 1.8968885 1.9006622 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303045 0.344857 2.00000000 :BAN00027: 27 0.318366 0.361596 2.00000000 :BAN00028: 28 0.334655 0.393832 2.00000000 :BAN00029: 29 0.367558 0.419605 2.00000000 :BAN00030: 30 0.402141 0.456952 2.00000000 :BAN00031: 31 0.411424 0.496561 2.00000000 :BAN00032: 32 0.425496 0.502743 2.00000000 :BAN00033: 33 0.449243 0.531086 1.94109852 :BAN00034: 34 0.461810 0.531835 1.86451091 :BAN00035: 35 0.478662 0.605879 0.12694984 :BAN00036: 36 0.485684 0.632853 0.06742097 :BAN00037: 37 0.560741 0.719095 0.00000000 :BAN00038: 38 0.568086 0.725612 0.00000000 :BAN00039: 39 0.688585 0.842919 0.00000000 :BAN00040: 40 0.754898 0.907422 0.00000000 :BAN00041: 41 0.839386 0.960853 0.00000000 Energy to separate low and high energystates: 0.12950 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00791 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0249 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3107 0.1988 0.3776 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.242951 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3931 6.4332 6.1752 0.0268 2.1247 4.3084 0.0000 1.2810 1.2629 1.1809 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3038 0.2813 0.3695 0.3151 6.0988 0.4388 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.038894 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803586 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0026 0.0004 -1.5165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3122 1.5726 0.3159 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.316391 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.439377521 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2742190119 = 26.1941981199 sum_i Sigma_oo(i)*n(i)/2= 82.0463894775 *n/2= 82.0419007695 :EORB -0.700836353212 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325785972 Ry :2S 001: 2S -431.308570749 Ry :2PP001: 2P* -406.201205449 Ry :2P 001: 2P -378.143284508 Ry :3S 001: 3S -90.232957106 Ry :3PP001: 3P* -79.700103451 Ry :3P 001: 3P -74.276675179 Ry :3DD001: 3D* -55.807279897 Ry :3D 001: 3D -54.651272661 Ry :4S 001: 4S -16.878237404 Ry :4PP001: 4P* -13.050146312 Ry :4P 001: 4P -11.919991366 Ry :4DD001: 4D* -5.670253597 Ry :4D 001: 4D -5.478187372 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281180058 Ry :2S 002: 2S -59.205848964 Ry :2PP002: 2P* -50.908011638 Ry :2P 002: 2P -49.990593114 Ry :3S 002: 3S -5.874589755 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.276 0.000 0.000 -455.276 :1S 003: 1S -860.106934287 Ry :2S 003: 2S -108.239614150 Ry :2PP003: 2P* -96.596140853 Ry :2P 003: 2P -93.908859588 Ry :3S 003: 3S -12.996818348 Ry :3PP003: 3P* -9.085790322 Ry :3P 003: 3P -8.716749439 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894223 0.000000 485343.551193 485746.445416 :RTO002: 2 6.073806 0.000000 15302.947845 15309.021652 :RTO003: 3 40.990461 0.000000 36570.166852 36611.157312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340259 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030017 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005666 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002078 :DIS : CHARGE DISTANCE ( 0.0005666 for atom 2 spin 1) 0.0003337 :BIG check (qbig,qrms,qtot) 0.189D-03 0.273D-03 0.334D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66632 DISTAN 0.0001068 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001616 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 0.9878 Expected 0.0249 Next 0.3100 All 0.9877 :INFO : Bounds 0.481D-01 0.200D+00 0.323D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 3.576 RED 0.988 PRED 0.025 NEXT 0.310 :INFO : DMIXM and Projections 0.481D-01 0.310D+00 :DIRP : |BROYD|= 0.165D-02 |PRATT|= 0.965D-04 ANGLE= 48.5 DEGREES :DIRB : |BROYD|= 0.553D-02 |PRATT|= 0.368D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697487 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341304 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029158 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984718 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.109 0.000 0.000 123.109 partial forces TOTAL FORCE 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 0.000 123.109 partial forces TOTAL FORCE WITH 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 123.109000000 partial forces ------- Ba122.scf0 -------- --------- :ITE636:636. 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 = 0.17816E+00 :EFG001: EFG = -8.26864 *10**21 V / m**2 V20 TOT/SRF= -7.16085 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13432 0.00000 0.00000 4.13432 0.00000 0.00000 0.00000 4.13432 0.00000 0.00000 4.13432 0.00000 0.00000 0.00000 -8.26864 0.00000 0.00000 -8.26864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51026E+00 :EFG002: EFG = 0.99589 *10**21 V / m**2 V20 TOT/SRF= 0.86246 -0.03037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49794 0.00000 0.00000 -0.49794 0.00000 0.00000 0.00000 -0.49794 0.00000 0.00000 -0.49794 0.00000 0.00000 0.00000 0.99589 0.00000 0.00000 0.99589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29704E+00 :EFG003: EFG = -0.31701 *10**21 V / m**2 V20 TOT/SRF= -0.27454 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15850 0.00000 0.00000 0.15850 0.00000 0.00000 0.00000 0.15850 0.00000 0.00000 0.15850 0.00000 0.00000 0.00000 -0.31701 0.00000 0.00000 -0.31701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.181 0.000 0.000 578.181 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114001E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040178E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856285E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856285E-03 :DEN : DENSITY INTEGRALS = -12241.285738 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51964 -0.77961 -0.74003 v5,v5c,v5x -1.51964 -0.77961 -0.74003 :VZERY:v0,v0c,v0x -1.84206 -1.07961 -0.76245 v5,v5c,v5x -1.84206 -1.07961 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854732 -3.3854732 -3.3804716 -3.3804716 -3.3771029 :EIG00006: -3.3760213 -2.0031517 -2.0031370 -2.0031370 -2.0031271 :EIG00011: -2.0031271 -2.0030893 -2.0022582 -2.0021966 -2.0021311 :EIG00016: -2.0020491 -1.4607650 -0.4017056 -0.3577132 -0.3577132 :EIG00021: -0.3150829 -0.1766367 0.1964624 0.2978596 0.3113239 :EIG00026: 0.3113239 0.3512868 0.3779037 0.3779037 0.4538973 :EIG00031: 0.4577483 0.4964251 0.5171286 0.5171286 0.5403160 :EIG00036: 0.6200465 0.7190758 0.7256071 0.7256071 0.7897592 :EIG00041: 0.8522570 0.8794965 0.9019895 0.9596293 0.9596293 :EIG00046: 0.9784631 1.1288022 1.1332249 1.1332249 1.1677337 :EIG00051: 1.1895724 1.1952784 1.1960402 1.1960402 1.2329176 :EIG00056: 1.2329176 1.2871337 1.4078305 1.4078305 1.4771440 :EIG00061: 1.5350993 1.5642584 1.5783263 1.5904807 1.5904807 :EIG00066: 1.6492868 1.8968972 1.9006634 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303077 0.344871 2.00000000 :BAN00027: 27 0.318387 0.361594 2.00000000 :BAN00028: 28 0.334674 0.393869 2.00000000 :BAN00029: 29 0.367574 0.419606 2.00000000 :BAN00030: 30 0.402159 0.456983 2.00000000 :BAN00031: 31 0.411459 0.496519 2.00000000 :BAN00032: 32 0.425497 0.502721 2.00000000 :BAN00033: 33 0.449268 0.531114 1.94107372 :BAN00034: 34 0.461844 0.531863 1.86435482 :BAN00035: 35 0.478693 0.605861 0.12702311 :BAN00036: 36 0.485687 0.632829 0.06754835 :BAN00037: 37 0.560741 0.719076 0.00000000 :BAN00038: 38 0.568084 0.725607 0.00000000 :BAN00039: 39 0.688534 0.842910 0.00000000 :BAN00040: 40 0.754850 0.907368 0.00000000 :BAN00041: 41 0.839336 0.960811 0.00000000 Energy to separate low and high energystates: 0.12952 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00792 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072238 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0249 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3108 0.1989 0.3776 0.0240 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.246006 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035039 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1751 0.0268 2.1247 4.3084 0.0000 1.2807 1.2633 1.1811 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3151 6.0987 0.4388 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.076886 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803626 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0026 0.0004 -1.5166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3122 1.5727 0.3159 0.0572 0.4205 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.316380 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.440192865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2742190119 = 26.1941981199 sum_i Sigma_oo(i)*n(i)/2= 82.0463894775 *n/2= 82.0419007695 :EORB -0.700836353212 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325902562 Ry :2S 001: 2S -431.308687364 Ry :2PP001: 2P* -406.201322149 Ry :2P 001: 2P -378.143401184 Ry :3S 001: 3S -90.233071501 Ry :3PP001: 3P* -79.700217972 Ry :3P 001: 3P -74.276789518 Ry :3DD001: 3D* -55.807394685 Ry :3D 001: 3D -54.651387394 Ry :4S 001: 4S -16.878345031 Ry :4PP001: 4P* -13.050253639 Ry :4P 001: 4P -11.920098313 Ry :4DD001: 4D* -5.670359626 Ry :4D 001: 4D -5.478293264 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281278076 Ry :2S 002: 2S -59.205954276 Ry :2PP002: 2P* -50.908117839 Ry :2P 002: 2P -49.990699200 Ry :3S 002: 3S -5.874602241 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.390 0.000 0.000 -455.390 :1S 003: 1S -860.106943509 Ry :2S 003: 2S -108.239626289 Ry :2PP003: 2P* -96.596152251 Ry :2P 003: 2P -93.908871083 Ry :3S 003: 3S -12.996840213 Ry :3PP003: 3P* -9.085812121 Ry :3P 003: 3P -8.716771335 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899295 0.000000 485343.552160 485746.451455 :RTO002: 2 6.073131 0.000000 15302.949330 15309.022460 :RTO003: 3 40.990722 0.000000 36570.166413 36611.157135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698435 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341537 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697487 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341304 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029158 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000870 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001259 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000903 :DIS : CHARGE DISTANCE ( 0.0001259 for atom 2 spin 1) 0.0001039 :BIG check (qbig,qrms,qtot) 0.420D-04 0.745D-04 0.104D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66568 DISTAN 0.0000725 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000401 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.5111 Expected 0.3100 Next 0.9652 All 0.2917 :INFO : Bounds 0.962D-01 0.200D+00 0.104D+00 0.962D-01 :DIRM : MEMORY 8/8 RESCALE 3.301 RED 0.511 PRED 0.310 NEXT 0.965 :INFO : DMIXM and Projections 0.962D-01 0.965D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.121D-03 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.294D-03 |PRATT|= 0.213D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561623 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341373 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984665 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.791 0.000 0.000 122.791 partial forces TOTAL FORCE 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 0.000 122.791 partial forces TOTAL FORCE WITH 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 122.791000000 partial forces ------- Ba122.scf0 -------- --------- :ITE637:637. 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 = 0.17816E+00 :EFG001: EFG = -8.27144 *10**21 V / m**2 V20 TOT/SRF= -7.16328 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13572 0.00000 0.00000 4.13572 0.00000 0.00000 0.00000 4.13572 0.00000 0.00000 4.13572 0.00000 0.00000 0.00000 -8.27144 0.00000 0.00000 -8.27144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51027E+00 :EFG002: EFG = 0.99741 *10**21 V / m**2 V20 TOT/SRF= 0.86379 -0.03037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49871 0.00000 0.00000 -0.49871 0.00000 0.00000 0.00000 -0.49871 0.00000 0.00000 -0.49871 0.00000 0.00000 0.00000 0.99741 0.00000 0.00000 0.99741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29704E+00 :EFG003: EFG = -0.31757 *10**21 V / m**2 V20 TOT/SRF= -0.27502 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15878 0.00000 0.00000 0.15878 0.00000 0.00000 0.00000 0.15878 0.00000 0.00000 0.15878 0.00000 0.00000 0.00000 -0.31757 0.00000 0.00000 -0.31757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.119 0.000 0.000 578.119 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113936E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040248E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856066E-03 :DEN : DENSITY INTEGRALS = -12241.284860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51965 -0.77961 -0.74003 v5,v5c,v5x -1.51965 -0.77961 -0.74003 :VZERY:v0,v0c,v0x -1.84205 -1.07961 -0.76245 v5,v5c,v5x -1.84205 -1.07961 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854758 -3.3854758 -3.3804743 -3.3804743 -3.3771077 :EIG00006: -3.3760262 -2.0031612 -2.0031462 -2.0031462 -2.0031363 :EIG00011: -2.0031363 -2.0030988 -2.0022678 -2.0022056 -2.0021407 :EIG00016: -2.0020581 -1.4607654 -0.4017062 -0.3577147 -0.3577147 :EIG00021: -0.3150836 -0.1766384 0.1964608 0.2978598 0.3113229 :EIG00026: 0.3113229 0.3512876 0.3779028 0.3779028 0.4538948 :EIG00031: 0.4577464 0.4964242 0.5171274 0.5171274 0.5403151 :EIG00036: 0.6200437 0.7190737 0.7256034 0.7256034 0.7897589 :EIG00041: 0.8522551 0.8794964 0.9019900 0.9596291 0.9596291 :EIG00046: 0.9784603 1.1288023 1.1332237 1.1332237 1.1677335 :EIG00051: 1.1895732 1.1952784 1.1960409 1.1960409 1.2329166 :EIG00056: 1.2329166 1.2871311 1.4078315 1.4078315 1.4771441 :EIG00061: 1.5350999 1.5642589 1.5783263 1.5904804 1.5904804 :EIG00066: 1.6492872 1.8968979 1.9006641 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303076 0.344870 2.00000000 :BAN00027: 27 0.318386 0.361594 2.00000000 :BAN00028: 28 0.334674 0.393869 2.00000000 :BAN00029: 29 0.367573 0.419605 2.00000000 :BAN00030: 30 0.402159 0.456981 2.00000000 :BAN00031: 31 0.411459 0.496518 2.00000000 :BAN00032: 32 0.425495 0.502719 2.00000000 :BAN00033: 33 0.449266 0.531113 1.94107115 :BAN00034: 34 0.461842 0.531862 1.86435898 :BAN00035: 35 0.478691 0.605858 0.12702360 :BAN00036: 36 0.485686 0.632826 0.06754627 :BAN00037: 37 0.560739 0.719074 0.00000000 :BAN00038: 38 0.568082 0.725603 0.00000000 :BAN00039: 39 0.688532 0.842909 0.00000000 :BAN00040: 40 0.754848 0.907366 0.00000000 :BAN00041: 41 0.839333 0.960810 0.00000000 Energy to separate low and high energystates: 0.12952 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00791 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3052 0.1874 0.3107 0.1986 0.3774 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.252825 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4330 6.1772 0.0268 2.1246 4.3083 0.0000 1.2816 1.2584 1.1813 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3693 0.3150 6.1008 0.4387 0.0205 0.3557 :VZZ002: EFG INSIDE SPHERE 2 = 0.837453 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802951 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0026 0.0004 -1.5166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5721 0.3158 0.0572 0.4203 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.332532 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.443048864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2819202814 = 26.1947892498 sum_i Sigma_oo(i)*n(i)/2= 82.0501625132 *n/2= 82.0164713059 :EORB -0.695966224862 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325899131 Ry :2S 001: 2S -431.308683940 Ry :2PP001: 2P* -406.201318724 Ry :2P 001: 2P -378.143397758 Ry :3S 001: 3S -90.233068173 Ry :3PP001: 3P* -79.700214635 Ry :3P 001: 3P -74.276786197 Ry :3DD001: 3D* -55.807391337 Ry :3D 001: 3D -54.651384050 Ry :4S 001: 4S -16.878342621 Ry :4PP001: 4P* -13.050251293 Ry :4P 001: 4P -11.920096040 Ry :4DD001: 4D* -5.670357554 Ry :4D 001: 4D -5.478291220 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281294276 Ry :2S 002: 2S -59.205968113 Ry :2PP002: 2P* -50.908132126 Ry :2P 002: 2P -49.990713445 Ry :3S 002: 3S -5.874606201 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.369 0.000 0.000 -455.369 :1S 003: 1S -860.106959724 Ry :2S 003: 2S -108.239639977 Ry :2PP003: 2P* -96.596166351 Ry :2P 003: 2P -93.908885128 Ry :3S 003: 3S -12.996849940 Ry :3PP003: 3P* -9.085821807 Ry :3P 003: 3P -8.716780951 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893099 0.000000 485343.552019 485746.445118 :RTO002: 2 6.071825 0.000000 15302.949567 15309.021392 :RTO003: 3 40.985521 0.000000 36570.166567 36611.152089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561623 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341373 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002468 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012799 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006889 :DIS : CHARGE DISTANCE ( 0.0012799 for atom 2 spin 1) 0.0008368 :BIG check (qbig,qrms,qtot) 0.427D-03 0.655D-03 0.837D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66571 DISTAN 0.0001819 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004451 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 8.0559 Expected 0.9652 Next 0.1030 All 9.2019 :INFO : Bounds 0.481D-01 0.200D+00 0.971D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 3.379 RED 8.056 PRED 0.965 NEXT 0.103 :INFO : DMIXM and Projections 0.481D-01 0.103D+00 :DIRP : |BROYD|= 0.522D-04 |PRATT|= 0.155D-03 ANGLE= 91.4 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.990D-03 ANGLE= 58.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561595 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341408 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029047 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982390 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.750 0.000 0.000 122.750 partial forces TOTAL FORCE 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 0.000 122.750 partial forces TOTAL FORCE WITH 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 122.750000000 partial forces ------- Ba122.scf0 -------- --------- :ITE638:638. 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 = 0.17816E+00 :EFG001: EFG = -8.27067 *10**21 V / m**2 V20 TOT/SRF= -7.16261 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13533 0.00000 0.00000 4.13533 0.00000 0.00000 0.00000 4.13533 0.00000 0.00000 4.13533 0.00000 0.00000 0.00000 -8.27067 0.00000 0.00000 -8.27067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51027E+00 :EFG002: EFG = 0.99434 *10**21 V / m**2 V20 TOT/SRF= 0.86112 -0.03038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49717 0.00000 0.00000 -0.49717 0.00000 0.00000 0.00000 -0.49717 0.00000 0.00000 -0.49717 0.00000 0.00000 0.00000 0.99434 0.00000 0.00000 0.99434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29704E+00 :EFG003: EFG = -0.31716 *10**21 V / m**2 V20 TOT/SRF= -0.27467 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15858 0.00000 0.00000 0.15858 0.00000 0.00000 0.00000 0.15858 0.00000 0.00000 0.15858 0.00000 0.00000 0.00000 -0.31716 0.00000 0.00000 -0.31716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.203 0.000 0.000 578.203 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113947E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040134E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040134E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856033E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856033E-03 :DEN : DENSITY INTEGRALS = -12241.285076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51965 -0.77961 -0.74003 v5,v5c,v5x -1.51965 -0.77961 -0.74003 :VZERY:v0,v0c,v0x -1.84205 -1.07961 -0.76245 v5,v5c,v5x -1.84205 -1.07961 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854744 -3.3854744 -3.3804728 -3.3804728 -3.3770952 :EIG00006: -3.3760136 -2.0031586 -2.0031439 -2.0031439 -2.0031340 :EIG00011: -2.0031340 -2.0030962 -2.0022652 -2.0022034 -2.0021381 :EIG00016: -2.0020560 -1.4607692 -0.4017082 -0.3577180 -0.3577180 :EIG00021: -0.3150832 -0.1766383 0.1964617 0.2978590 0.3113269 :EIG00026: 0.3113269 0.3512871 0.3779053 0.3779053 0.4539012 :EIG00031: 0.4577546 0.4964236 0.5171318 0.5171318 0.5403149 :EIG00036: 0.6200429 0.7190741 0.7256066 0.7256066 0.7897588 :EIG00041: 0.8522549 0.8794989 0.9019899 0.9596277 0.9596277 :EIG00046: 0.9784582 1.1288045 1.1332206 1.1332206 1.1677298 :EIG00051: 1.1895704 1.1952750 1.1960374 1.1960374 1.2329168 :EIG00056: 1.2329168 1.2871315 1.4078293 1.4078293 1.4771439 :EIG00061: 1.5350984 1.5642585 1.5783269 1.5904792 1.5904792 :EIG00066: 1.6492857 1.8968982 1.9006636 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303080 0.344871 2.00000000 :BAN00027: 27 0.318389 0.361594 2.00000000 :BAN00028: 28 0.334676 0.393873 2.00000000 :BAN00029: 29 0.367575 0.419607 2.00000000 :BAN00030: 30 0.402161 0.456987 2.00000000 :BAN00031: 31 0.411462 0.496517 2.00000000 :BAN00032: 32 0.425499 0.502719 2.00000000 :BAN00033: 33 0.449271 0.531117 1.94107002 :BAN00034: 34 0.461848 0.531866 1.86434199 :BAN00035: 35 0.478697 0.605860 0.12702832 :BAN00036: 36 0.485689 0.632828 0.06755967 :BAN00037: 37 0.560743 0.719074 0.00000000 :BAN00038: 38 0.568085 0.725607 0.00000000 :BAN00039: 39 0.688531 0.842910 0.00000000 :BAN00040: 40 0.754847 0.907365 0.00000000 :BAN00041: 41 0.839332 0.960809 0.00000000 Energy to separate low and high energystates: 0.12953 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00792 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3052 0.1874 0.3107 0.1986 0.3774 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.252728 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4330 6.1771 0.0268 2.1246 4.3084 0.0000 1.2815 1.2584 1.1813 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3693 0.3150 6.1008 0.4387 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 0.841119 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0026 0.0004 -1.5166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5721 0.3158 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.332544 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.442900796 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2819202814 = 26.1947892498 sum_i Sigma_oo(i)*n(i)/2= 82.0501625132 *n/2= 82.0164713059 :EORB -0.695966224862 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325906643 Ry :2S 001: 2S -431.308691277 Ry :2PP001: 2P* -406.201326096 Ry :2P 001: 2P -378.143405119 Ry :3S 001: 3S -90.233075145 Ry :3PP001: 3P* -79.700221627 Ry :3P 001: 3P -74.276793164 Ry :3DD001: 3D* -55.807398361 Ry :3D 001: 3D -54.651391066 Ry :4S 001: 4S -16.878348705 Ry :4PP001: 4P* -13.050257325 Ry :4P 001: 4P -11.920102010 Ry :4DD001: 4D* -5.670363362 Ry :4D 001: 4D -5.478297005 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281281880 Ry :2S 002: 2S -59.205958053 Ry :2PP002: 2P* -50.908121711 Ry :2P 002: 2P -49.990703063 Ry :3S 002: 3S -5.874600823 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.424 0.000 0.000 -455.424 :1S 003: 1S -860.106953424 Ry :2S 003: 2S -108.239635078 Ry :2PP003: 2P* -96.596161206 Ry :2P 003: 2P -93.908880016 Ry :3S 003: 3S -12.996847474 Ry :3PP003: 3P* -9.085819346 Ry :3P 003: 3P -8.716778525 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893506 0.000000 485343.552185 485746.445692 :RTO002: 2 6.071822 0.000000 15302.949448 15309.021269 :RTO003: 3 40.985497 0.000000 36570.166449 36611.151947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694663 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359088 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561595 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341408 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029047 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002347 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012528 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006857 :DIS : CHARGE DISTANCE ( 0.0012528 for atom 2 spin 1) 0.0008224 :BIG check (qbig,qrms,qtot) 0.418D-03 0.643D-03 0.822D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66568 DISTAN 0.0001811 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004364 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.9881 Expected 0.1030 Next 0.0916 All 0.9808 :INFO : Bounds 0.491D-01 0.200D+00 0.109D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.447 RED 0.988 PRED 0.103 NEXT 0.092 :INFO : DMIXM and Projections 0.491D-01 0.916D-01 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.161D-03 ANGLE= 81.3 DEGREES :DIRB : |BROYD|= 0.560D-03 |PRATT|= 0.990D-03 ANGLE= 126.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982382 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.779 0.000 0.000 122.779 partial forces TOTAL FORCE 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 0.000 122.779 partial forces TOTAL FORCE WITH 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 122.779000000 partial forces ------- Ba122.scf0 -------- --------- :ITE639:639. 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 = 0.17816E+00 :EFG001: EFG = -8.27350 *10**21 V / m**2 V20 TOT/SRF= -7.16506 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13675 0.00000 0.00000 4.13675 0.00000 0.00000 0.00000 4.13675 0.00000 0.00000 4.13675 0.00000 0.00000 0.00000 -8.27350 0.00000 0.00000 -8.27350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51027E+00 :EFG002: EFG = 1.00241 *10**21 V / m**2 V20 TOT/SRF= 0.86812 -0.03035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50121 0.00000 0.00000 -0.50121 0.00000 0.00000 0.00000 -0.50121 0.00000 0.00000 -0.50121 0.00000 0.00000 0.00000 1.00241 0.00000 0.00000 1.00241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.31814 *10**21 V / m**2 V20 TOT/SRF= -0.27552 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15907 0.00000 0.00000 0.15907 0.00000 0.00000 0.00000 0.15907 0.00000 0.00000 0.15907 0.00000 0.00000 0.00000 -0.31814 0.00000 0.00000 -0.31814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.026 0.000 0.000 578.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113897E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040373E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856080E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856080E-03 :DEN : DENSITY INTEGRALS = -12241.284361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51965 -0.77961 -0.74004 v5,v5c,v5x -1.51965 -0.77961 -0.74004 :VZERY:v0,v0c,v0x -1.84206 -1.07961 -0.76245 v5,v5c,v5x -1.84206 -1.07961 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854788 -3.3854788 -3.3804773 -3.3804773 -3.3771281 :EIG00006: -3.3760465 -2.0031664 -2.0031509 -2.0031509 -2.0031411 :EIG00011: -2.0031411 -2.0031040 -2.0022730 -2.0022103 -2.0021459 :EIG00016: -2.0020628 -1.4607602 -0.4017033 -0.3577102 -0.3577102 :EIG00021: -0.3150845 -0.1766390 0.1964592 0.2978607 0.3113165 :EIG00026: 0.3113165 0.3512882 0.3778988 0.3778988 0.4538846 :EIG00031: 0.4577336 0.4964247 0.5171203 0.5171203 0.5403147 :EIG00036: 0.6200443 0.7190727 0.7255978 0.7255978 0.7897588 :EIG00041: 0.8522550 0.8794924 0.9019901 0.9596311 0.9596311 :EIG00046: 0.9784628 1.1287991 1.1332279 1.1332279 1.1677386 :EIG00051: 1.1895772 1.1952833 1.1960461 1.1960461 1.2329161 :EIG00056: 1.2329161 1.2871301 1.4078347 1.4078347 1.4771442 :EIG00061: 1.5351021 1.5642596 1.5783252 1.5904820 1.5904820 :EIG00066: 1.6492894 1.8968975 1.9006649 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303070 0.344868 2.00000000 :BAN00027: 27 0.318382 0.361592 2.00000000 :BAN00028: 28 0.334670 0.393864 2.00000000 :BAN00029: 29 0.367570 0.419602 2.00000000 :BAN00030: 30 0.402156 0.456971 2.00000000 :BAN00031: 31 0.411454 0.496518 2.00000000 :BAN00032: 32 0.425490 0.502718 2.00000000 :BAN00033: 33 0.449258 0.531106 1.94107307 :BAN00034: 34 0.461831 0.531855 1.86438521 :BAN00035: 35 0.478680 0.605855 0.12701646 :BAN00036: 36 0.485680 0.632822 0.06752526 :BAN00037: 37 0.560733 0.719073 0.00000000 :BAN00038: 38 0.568077 0.725598 0.00000000 :BAN00039: 39 0.688532 0.842907 0.00000000 :BAN00040: 40 0.754849 0.907367 0.00000000 :BAN00041: 41 0.839334 0.960811 0.00000000 Energy to separate low and high energystates: 0.12952 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00791 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071830 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3052 0.1874 0.3107 0.1986 0.3774 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.253035 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4330 6.1772 0.0268 2.1246 4.3083 0.0000 1.2816 1.2583 1.1812 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3693 0.3150 6.1008 0.4387 0.0205 0.3557 :VZZ002: EFG INSIDE SPHERE 2 = 0.831701 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802946 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0027 0.0004 -1.5166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5721 0.3158 0.0572 0.4203 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.332489 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.443326826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2819202814 = 26.1947892498 sum_i Sigma_oo(i)*n(i)/2= 82.0501625132 *n/2= 82.0164713059 :EORB -0.695966224862 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325888313 Ry :2S 001: 2S -431.308673280 Ry :2PP001: 2P* -406.201308028 Ry :2P 001: 2P -378.143387075 Ry :3S 001: 3S -90.233057895 Ry :3PP001: 3P* -79.700204335 Ry :3P 001: 3P -74.276775928 Ry :3DD001: 3D* -55.807381002 Ry :3D 001: 3D -54.651373724 Ry :4S 001: 4S -16.878333637 Ry :4PP001: 4P* -13.050242391 Ry :4P 001: 4P -11.920087235 Ry :4DD001: 4D* -5.670349006 Ry :4D 001: 4D -5.478282708 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281314958 Ry :2S 002: 2S -59.205985659 Ry :2PP002: 2P* -50.908150181 Ry :2P 002: 2P -49.990731453 Ry :3S 002: 3S -5.874615490 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.313 0.000 0.000 -455.313 :1S 003: 1S -860.106971140 Ry :2S 003: 2S -108.239648991 Ry :2PP003: 2P* -96.596175776 Ry :2P 003: 2P -93.908894499 Ry :3S 003: 3S -12.996855067 Ry :3PP003: 3P* -9.085826922 Ry :3P 003: 3P -8.716786009 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.892456 0.000000 485343.551795 485746.444251 :RTO002: 2 6.071821 0.000000 15302.949777 15309.021598 :RTO003: 3 40.985579 0.000000 36570.166749 36611.152328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2484765 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694354 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359907 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013247 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006907 :DIS : CHARGE DISTANCE ( 0.0013247 for atom 2 spin 1) 0.0008594 :BIG check (qbig,qrms,qtot) 0.442D-03 0.673D-03 0.859D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66575 DISTAN 0.0001823 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004600 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 1.0305 Expected 0.0916 Next 0.0541 All 1.0528 :INFO : Bounds 0.466D-01 0.200D+00 0.185D+01 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 3.524 RED 1.030 PRED 0.092 NEXT 0.054 :INFO : DMIXM and Projections 0.466D-01 0.541D-01 :DIRP : |BROYD|= 0.427D-03 |PRATT|= 0.157D-03 ANGLE= 71.1 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.991D-03 ANGLE= 127.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697905 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341260 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028898 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982402 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.713 0.000 0.000 122.713 partial forces TOTAL FORCE 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 0.000 122.713 partial forces TOTAL FORCE WITH 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 122.713000000 partial forces ------- Ba122.scf0 -------- --------- :ITE640:640. 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 = 0.17817E+00 :EFG001: EFG = -8.28168 *10**21 V / m**2 V20 TOT/SRF= -7.17215 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14084 0.00000 0.00000 4.14084 0.00000 0.00000 0.00000 4.14084 0.00000 0.00000 4.14084 0.00000 0.00000 0.00000 -8.28168 0.00000 0.00000 -8.28168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51027E+00 :EFG002: EFG = 1.01366 *10**21 V / m**2 V20 TOT/SRF= 0.87785 -0.03036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50683 0.00000 0.00000 -0.50683 0.00000 0.00000 0.00000 -0.50683 0.00000 0.00000 -0.50683 0.00000 0.00000 0.00000 1.01366 0.00000 0.00000 1.01366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.32108 *10**21 V / m**2 V20 TOT/SRF= -0.27806 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16054 0.00000 0.00000 0.16054 0.00000 0.00000 0.00000 0.16054 0.00000 0.00000 0.16054 0.00000 0.00000 0.00000 -0.32108 0.00000 0.00000 -0.32108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.508 0.000 0.000 578.508 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113853E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113853E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040876E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040876E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855770E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855770E-03 :DEN : DENSITY INTEGRALS = -12241.284347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77960 -0.77960 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51964 -0.77960 -0.74004 v5,v5c,v5x -1.51964 -0.77960 -0.74004 :VZERY:v0,v0c,v0x -1.84205 -1.07961 -0.76245 v5,v5c,v5x -1.84205 -1.07961 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854785 -3.3854785 -3.3804770 -3.3804770 -3.3771623 :EIG00006: -3.3760807 -2.0031745 -2.0031576 -2.0031576 -2.0031478 :EIG00011: -2.0031478 -2.0031121 -2.0022811 -2.0022164 -2.0021541 :EIG00016: -2.0020689 -1.4607478 -0.4016957 -0.3576987 -0.3576987 :EIG00021: -0.3150898 -0.1766421 0.1964564 0.2978618 0.3113042 :EIG00026: 0.3113042 0.3512891 0.3778896 0.3778896 0.4538697 :EIG00031: 0.4577131 0.4964289 0.5171079 0.5171079 0.5403180 :EIG00036: 0.6200502 0.7190731 0.7255904 0.7255904 0.7897571 :EIG00041: 0.8522572 0.8794857 0.9019892 0.9596347 0.9596347 :EIG00046: 0.9784719 1.1287944 1.1332389 1.1332389 1.1677507 :EIG00051: 1.1895854 1.1952956 1.1960564 1.1960564 1.2329150 :EIG00056: 1.2329150 1.2871337 1.4078393 1.4078393 1.4771415 :EIG00061: 1.5351064 1.5642596 1.5783222 1.5904867 1.5904867 :EIG00066: 1.6492962 1.8968946 1.9006633 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303058 0.344864 2.00000000 :BAN00027: 27 0.318373 0.361590 2.00000000 :BAN00028: 28 0.334662 0.393852 2.00000000 :BAN00029: 29 0.367562 0.419598 2.00000000 :BAN00030: 30 0.402149 0.456956 2.00000000 :BAN00031: 31 0.411443 0.496523 2.00000000 :BAN00032: 32 0.425482 0.502719 2.00000000 :BAN00033: 33 0.449245 0.531094 1.94108216 :BAN00034: 34 0.461814 0.531843 1.86443084 :BAN00035: 35 0.478663 0.605853 0.12700087 :BAN00036: 36 0.485673 0.632819 0.06748613 :BAN00037: 37 0.560725 0.719073 0.00000000 :BAN00038: 38 0.568070 0.725590 0.00000000 :BAN00039: 39 0.688536 0.842905 0.00000000 :BAN00040: 40 0.754853 0.907373 0.00000000 :BAN00041: 41 0.839339 0.960814 0.00000000 Energy to separate low and high energystates: 0.12952 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00790 :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 = 0.60063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071795 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3052 0.1874 0.3107 0.1986 0.3774 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.253144 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4330 6.1773 0.0268 2.1246 4.3083 0.0000 1.2817 1.2582 1.1812 2.4562 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3693 0.3150 6.1009 0.4387 0.0205 0.3557 :VZZ002: EFG INSIDE SPHERE 2 = 0.819987 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802940 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0027 0.0004 -1.5166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5721 0.3158 0.0572 0.4203 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.332254 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.443717286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2819202814 = 26.1947892498 sum_i Sigma_oo(i)*n(i)/2= 82.0501625132 *n/2= 82.0164713059 :EORB -0.695966224862 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325874041 Ry :2S 001: 2S -431.308657663 Ry :2PP001: 2P* -406.201292669 Ry :2P 001: 2P -378.143371625 Ry :3S 001: 3S -90.233040450 Ry :3PP001: 3P* -79.700186970 Ry :3P 001: 3P -74.276758503 Ry :3DD001: 3D* -55.807363768 Ry :3D 001: 3D -54.651356465 Ry :4S 001: 4S -16.878316398 Ry :4PP001: 4P* -13.050225227 Ry :4P 001: 4P -11.920070145 Ry :4DD001: 4D* -5.670332162 Ry :4D 001: 4D -5.478265896 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281313402 Ry :2S 002: 2S -59.205989183 Ry :2PP002: 2P* -50.908152936 Ry :2P 002: 2P -49.990734279 Ry :3S 002: 3S -5.874626813 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.616 0.000 0.000 -455.616 :1S 003: 1S -860.106983867 Ry :2S 003: 2S -108.239658667 Ry :2PP003: 2P* -96.596185912 Ry :2P 003: 2P -93.908904575 Ry :3S 003: 3S -12.996862386 Ry :3PP003: 3P* -9.085834251 Ry :3P 003: 3P -8.716793322 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.891187 0.000000 485343.551989 485746.443176 :RTO002: 2 6.071871 0.000000 15302.949739 15309.021610 :RTO003: 3 40.985720 0.000000 36570.166811 36611.152531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2483577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360731 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697905 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341260 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028898 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006883 :DIS : CHARGE DISTANCE ( 0.0013962 for atom 2 spin 1) 0.0008951 :BIG check (qbig,qrms,qtot) 0.465D-03 0.703D-03 0.895D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66584 DISTAN 0.0001783 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004898 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 1.0225 Expected 0.0541 Next 0.0249 All 1.0627 :INFO : Bounds 0.438D-01 0.200D+00 0.402D+01 0.438D-01 :DIRM : MEMORY 8/8 RESCALE 3.606 RED 1.023 PRED 0.054 NEXT 0.025 :INFO : DMIXM and Projections 0.438D-01 0.249D-01 :DIRP : |BROYD|= 0.554D-03 |PRATT|= 0.148D-03 ANGLE= 82.2 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.991D-03 ANGLE= 131.5 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341101 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028859 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982423 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.892 0.000 0.000 122.892 partial forces TOTAL FORCE 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 0.000 122.892 partial forces TOTAL FORCE WITH 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 122.892000000 partial forces ------- Ba122.scf0 -------- --------- :ITE641:641. 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 = 0.17818E+00 :EFG001: EFG = -8.29229 *10**21 V / m**2 V20 TOT/SRF= -7.18134 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14615 0.00000 0.00000 4.14615 0.00000 0.00000 0.00000 4.14615 0.00000 0.00000 4.14615 0.00000 0.00000 0.00000 -8.29229 0.00000 0.00000 -8.29229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51026E+00 :EFG002: EFG = 1.02881 *10**21 V / m**2 V20 TOT/SRF= 0.89097 -0.03038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51440 0.00000 0.00000 -0.51440 0.00000 0.00000 0.00000 -0.51440 0.00000 0.00000 -0.51440 0.00000 0.00000 0.00000 1.02881 0.00000 0.00000 1.02881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.32411 *10**21 V / m**2 V20 TOT/SRF= -0.28069 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16206 0.00000 0.00000 0.16206 0.00000 0.00000 0.00000 0.16206 0.00000 0.00000 0.16206 0.00000 0.00000 0.00000 -0.32411 0.00000 0.00000 -0.32411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.222 0.000 0.000 579.222 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113788E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113788E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041262E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855513E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855513E-03 :DEN : DENSITY INTEGRALS = -12241.284777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51963 -0.77959 -0.74005 v5,v5c,v5x -1.51963 -0.77959 -0.74005 :VZERY:v0,v0c,v0x -1.84205 -1.07960 -0.76245 v5,v5c,v5x -1.84205 -1.07960 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854777 -3.3854777 -3.3804762 -3.3804762 -3.3772110 :EIG00006: -3.3761295 -2.0031765 -2.0031582 -2.0031582 -2.0031484 :EIG00011: -2.0031484 -2.0031141 -2.0022833 -2.0022163 -2.0021562 :EIG00016: -2.0020688 -1.4607330 -0.4016861 -0.3576846 -0.3576846 :EIG00021: -0.3150954 -0.1766446 0.1964532 0.2978636 0.3112870 :EIG00026: 0.3112870 0.3512900 0.3778775 0.3778775 0.4538487 :EIG00031: 0.4576838 0.4964349 0.5170902 0.5170902 0.5403226 :EIG00036: 0.6200587 0.7190751 0.7255816 0.7255816 0.7897552 :EIG00041: 0.8522603 0.8794759 0.9019879 0.9596391 0.9596391 :EIG00046: 0.9784841 1.1287876 1.1332523 1.1332523 1.1677652 :EIG00051: 1.1895941 1.1953105 1.1960682 1.1960682 1.2329144 :EIG00056: 1.2329144 1.2871397 1.4078441 1.4078441 1.4771377 :EIG00061: 1.5351118 1.5642595 1.5783184 1.5904919 1.5904919 :EIG00066: 1.6493044 1.8968899 1.9006606 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303042 0.344860 2.00000000 :BAN00027: 27 0.318361 0.361588 2.00000000 :BAN00028: 28 0.334651 0.393835 2.00000000 :BAN00029: 29 0.367553 0.419590 2.00000000 :BAN00030: 30 0.402138 0.456934 2.00000000 :BAN00031: 31 0.411426 0.496529 2.00000000 :BAN00032: 32 0.425472 0.502720 2.00000000 :BAN00033: 33 0.449226 0.531077 1.94109740 :BAN00034: 34 0.461790 0.531826 1.86449539 :BAN00035: 35 0.478637 0.605850 0.12697829 :BAN00036: 36 0.485663 0.632816 0.06742892 :BAN00037: 37 0.560714 0.719075 0.00000000 :BAN00038: 38 0.568061 0.725582 0.00000000 :BAN00039: 39 0.688542 0.842901 0.00000000 :BAN00040: 40 0.754859 0.907380 0.00000000 :BAN00041: 41 0.839346 0.960819 0.00000000 Energy to separate low and high energystates: 0.12951 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00789 :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 = 0.60062 :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: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3052 0.1874 0.3107 0.1985 0.3773 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.253213 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4330 6.1774 0.0268 2.1246 4.3083 0.0000 1.2818 1.2580 1.1811 2.4565 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3693 0.3150 6.1010 0.4387 0.0205 0.3557 :VZZ002: EFG INSIDE SPHERE 2 = 0.803296 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0027 0.0004 -1.5166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5721 0.3158 0.0572 0.4203 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.331909 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.444090110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2819202814 = 26.1947892498 sum_i Sigma_oo(i)*n(i)/2= 82.0501625132 *n/2= 82.0164713059 :EORB -0.695966224862 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325861040 Ry :2S 001: 2S -431.308642585 Ry :2PP001: 2P* -406.201277991 Ry :2P 001: 2P -378.143356806 Ry :3S 001: 3S -90.233022390 Ry :3PP001: 3P* -79.700169045 Ry :3P 001: 3P -74.276740465 Ry :3DD001: 3D* -55.807346065 Ry :3D 001: 3D -54.651338718 Ry :4S 001: 4S -16.878297504 Ry :4PP001: 4P* -13.050206375 Ry :4P 001: 4P -11.920051320 Ry :4DD001: 4D* -5.670313487 Ry :4D 001: 4D -5.478247238 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281303390 Ry :2S 002: 2S -59.205989024 Ry :2PP002: 2P* -50.908151296 Ry :2P 002: 2P -49.990732774 Ry :3S 002: 3S -5.874642533 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.060 0.000 0.000 -456.060 :1S 003: 1S -860.106986249 Ry :2S 003: 2S -108.239658858 Ry :2PP003: 2P* -96.596186395 Ry :2P 003: 2P -93.908905020 Ry :3S 003: 3S -12.996863234 Ry :3PP003: 3P* -9.085835164 Ry :3P 003: 3P -8.716794289 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.889744 0.000000 485343.552461 485746.442205 :RTO002: 2 6.071966 0.000000 15302.949555 15309.021521 :RTO003: 3 40.985795 0.000000 36570.166748 36611.152543 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362039 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341101 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028859 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015103 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007025 :DIS : CHARGE DISTANCE ( 0.0015103 for atom 2 spin 1) 0.0009575 :BIG check (qbig,qrms,qtot) 0.503D-03 0.754D-03 0.957D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66592 DISTAN 0.0001809 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0005352 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 1.0543 Expected 0.0249 Next 0.0218 All 1.0908 :INFO : Bounds 0.402D-01 0.200D+00 0.458D+01 0.402D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 1.054 PRED 0.025 NEXT 0.022 :INFO : DMIXM and Projections 0.402D-01 0.218D-01 :DIRP : |BROYD|= 0.564D-04 |PRATT|= 0.142D-03 ANGLE= 143.9 DEGREES :DIRB : |BROYD|= 0.315D-03 |PRATT|= 0.992D-03 ANGLE= 142.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561960 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698151 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341017 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028928 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982457 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.162 0.000 0.000 123.162 partial forces TOTAL FORCE 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 0.000 123.162 partial forces TOTAL FORCE WITH 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 123.162000000 partial forces ------- Ba122.scf0 -------- --------- :ITE642:642. 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 = 0.17818E+00 :EFG001: EFG = -8.29306 *10**21 V / m**2 V20 TOT/SRF= -7.18200 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14653 0.00000 0.00000 4.14653 0.00000 0.00000 0.00000 4.14653 0.00000 0.00000 4.14653 0.00000 0.00000 0.00000 -8.29306 0.00000 0.00000 -8.29306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.03146 *10**21 V / m**2 V20 TOT/SRF= 0.89327 -0.03037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51573 0.00000 0.00000 -0.51573 0.00000 0.00000 0.00000 -0.51573 0.00000 0.00000 -0.51573 0.00000 0.00000 0.00000 1.03146 0.00000 0.00000 1.03146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.32361 *10**21 V / m**2 V20 TOT/SRF= -0.28025 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16180 0.00000 0.00000 0.16180 0.00000 0.00000 0.00000 0.16180 0.00000 0.00000 0.16180 0.00000 0.00000 0.00000 -0.32361 0.00000 0.00000 -0.32361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.308 0.000 0.000 579.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113774E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113774E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041051E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855667E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855667E-03 :DEN : DENSITY INTEGRALS = -12241.285125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51963 -0.77959 -0.74005 v5,v5c,v5x -1.51963 -0.77959 -0.74005 :VZERY:v0,v0c,v0x -1.84205 -1.07960 -0.76246 v5,v5c,v5x -1.84205 -1.07960 -0.76246 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854779 -3.3854779 -3.3804764 -3.3804764 -3.3772232 :EIG00006: -3.3761418 -2.0031698 -2.0031516 -2.0031516 -2.0031418 :EIG00011: -2.0031418 -2.0031074 -2.0022766 -2.0022097 -2.0021495 :EIG00016: -2.0020622 -1.4607317 -0.4016849 -0.3576831 -0.3576831 :EIG00021: -0.3150948 -0.1766432 0.1964532 0.2978643 0.3112832 :EIG00026: 0.3112832 0.3512899 0.3778755 0.3778755 0.4538430 :EIG00031: 0.4576759 0.4964361 0.5170857 0.5170857 0.5403233 :EIG00036: 0.6200604 0.7190767 0.7255806 0.7255806 0.7897555 :EIG00041: 0.8522608 0.8794733 0.9019878 0.9596397 0.9596397 :EIG00046: 0.9784861 1.1287856 1.1332535 1.1332535 1.1677664 :EIG00051: 1.1895941 1.1953118 1.1960688 1.1960688 1.2329152 :EIG00056: 1.2329152 1.2871411 1.4078442 1.4078442 1.4771374 :EIG00061: 1.5351125 1.5642595 1.5783181 1.5904919 1.5904919 :EIG00066: 1.6493048 1.8968887 1.9006600 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303038 0.344860 2.00000000 :BAN00027: 27 0.318358 0.361589 2.00000000 :BAN00028: 28 0.334649 0.393831 2.00000000 :BAN00029: 29 0.367551 0.419588 2.00000000 :BAN00030: 30 0.402136 0.456929 2.00000000 :BAN00031: 31 0.411421 0.496530 2.00000000 :BAN00032: 32 0.425469 0.502721 2.00000000 :BAN00033: 33 0.449221 0.531073 1.94110199 :BAN00034: 34 0.461784 0.531822 1.86451143 :BAN00035: 35 0.478630 0.605849 0.12697274 :BAN00036: 36 0.485660 0.632816 0.06741383 :BAN00037: 37 0.560711 0.719077 0.00000000 :BAN00038: 38 0.568058 0.725581 0.00000000 :BAN00039: 39 0.688543 0.842900 0.00000000 :BAN00040: 40 0.754861 0.907382 0.00000000 :BAN00041: 41 0.839347 0.960820 0.00000000 Energy to separate low and high energystates: 0.12951 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00788 :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 = 0.60062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071739 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3052 0.1874 0.3107 0.1985 0.3773 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.253182 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4330 6.1775 0.0268 2.1246 4.3083 0.0000 1.2819 1.2580 1.1811 2.4565 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3693 0.3150 6.1011 0.4387 0.0205 0.3557 :VZZ002: EFG INSIDE SPHERE 2 = 0.799290 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589710.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0027 0.0004 -1.5166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5720 0.3158 0.0572 0.4203 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.331888 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.444049522 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2819202814 = 26.1947892498 sum_i Sigma_oo(i)*n(i)/2= 82.0501625132 *n/2= 82.0164713059 :EORB -0.695966224862 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325862223 Ry :2S 001: 2S -431.308643461 Ry :2PP001: 2P* -406.201278928 Ry :2P 001: 2P -378.143357722 Ry :3S 001: 3S -90.233022741 Ry :3PP001: 3P* -79.700169422 Ry :3P 001: 3P -74.276740814 Ry :3DD001: 3D* -55.807346486 Ry :3D 001: 3D -54.651339129 Ry :4S 001: 4S -16.878297175 Ry :4PP001: 4P* -13.050206018 Ry :4P 001: 4P -11.920050929 Ry :4DD001: 4D* -5.670313012 Ry :4D 001: 4D -5.478246751 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281300547 Ry :2S 002: 2S -59.205988809 Ry :2PP002: 2P* -50.908150692 Ry :2P 002: 2P -49.990732206 Ry :3S 002: 3S -5.874646650 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.108 0.000 0.000 -456.108 :1S 003: 1S -860.106975953 Ry :2S 003: 2S -108.239649513 Ry :2PP003: 2P* -96.596176886 Ry :2P 003: 2P -93.908895533 Ry :3S 003: 3S -12.996856249 Ry :3PP003: 3P* -9.085828227 Ry :3P 003: 3P -8.716787407 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.889647 0.000000 485343.552609 485746.442257 :RTO002: 2 6.072005 0.000000 15302.949467 15309.021472 :RTO003: 3 40.985709 0.000000 36570.166665 36611.152374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362459 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8020942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561960 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698151 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341017 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028928 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007213 :DIS : CHARGE DISTANCE ( 0.0015469 for atom 2 spin 1) 0.0009811 :BIG check (qbig,qrms,qtot) 0.516D-03 0.772D-03 0.981D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66591 DISTAN 0.0001852 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0005473 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 1.0234 Expected 0.0218 Next 0.0222 All 1.0227 :INFO : Bounds 0.393D-01 0.200D+00 0.450D+01 0.393D-01 :DIRM : MEMORY 8/8 RESCALE 3.817 RED 1.023 PRED 0.022 NEXT 0.022 :INFO : DMIXM and Projections 0.393D-01 0.222D-01 :DIRP : |BROYD|= 0.569D-04 |PRATT|= 0.146D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.993D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982467 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.200 0.000 0.000 123.200 partial forces TOTAL FORCE 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 0.000 123.200 partial forces TOTAL FORCE WITH 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 123.200000000 partial forces ------- Ba122.scf0 -------- --------- :ITE643:643. 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 = 0.17818E+00 :EFG001: EFG = -8.29236 *10**21 V / m**2 V20 TOT/SRF= -7.18139 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14618 0.00000 0.00000 4.14618 0.00000 0.00000 0.00000 4.14618 0.00000 0.00000 4.14618 0.00000 0.00000 0.00000 -8.29236 0.00000 0.00000 -8.29236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51026E+00 :EFG002: EFG = 1.02883 *10**21 V / m**2 V20 TOT/SRF= 0.89099 -0.03038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51442 0.00000 0.00000 -0.51442 0.00000 0.00000 0.00000 -0.51442 0.00000 0.00000 -0.51442 0.00000 0.00000 0.00000 1.02883 0.00000 0.00000 1.02883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.32423 *10**21 V / m**2 V20 TOT/SRF= -0.28079 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16212 0.00000 0.00000 0.16212 0.00000 0.00000 0.00000 0.16212 0.00000 0.00000 0.16212 0.00000 0.00000 0.00000 -0.32423 0.00000 0.00000 -0.32423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.245 0.000 0.000 579.245 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113793E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113793E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041294E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041294E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855502E-03 :DEN : DENSITY INTEGRALS = -12241.284865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51963 -0.77959 -0.74005 v5,v5c,v5x -1.51963 -0.77959 -0.74005 :VZERY:v0,v0c,v0x -1.84205 -1.07960 -0.76245 v5,v5c,v5x -1.84205 -1.07960 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854774 -3.3854774 -3.3804759 -3.3804759 -3.3772106 :EIG00006: -3.3761291 -2.0031758 -2.0031575 -2.0031575 -2.0031477 :EIG00011: -2.0031477 -2.0031134 -2.0022826 -2.0022156 -2.0021555 :EIG00016: -2.0020681 -1.4607329 -0.4016860 -0.3576844 -0.3576844 :EIG00021: -0.3150954 -0.1766445 0.1964533 0.2978636 0.3112871 :EIG00026: 0.3112871 0.3512900 0.3778775 0.3778775 0.4538489 :EIG00031: 0.4576840 0.4964351 0.5170903 0.5170903 0.5403228 :EIG00036: 0.6200590 0.7190754 0.7255819 0.7255819 0.7897552 :EIG00041: 0.8522604 0.8794760 0.9019879 0.9596391 0.9596391 :EIG00046: 0.9784844 1.1287877 1.1332525 1.1332525 1.1677653 :EIG00051: 1.1895941 1.1953106 1.1960682 1.1960682 1.2329145 :EIG00056: 1.2329145 1.2871400 1.4078440 1.4078440 1.4771376 :EIG00061: 1.5351118 1.5642595 1.5783184 1.5904920 1.5904920 :EIG00066: 1.6493045 1.8968899 1.9006605 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303042 0.344860 2.00000000 :BAN00027: 27 0.318361 0.361589 2.00000000 :BAN00028: 28 0.334651 0.393835 2.00000000 :BAN00029: 29 0.367553 0.419590 2.00000000 :BAN00030: 30 0.402138 0.456935 2.00000000 :BAN00031: 31 0.411426 0.496529 2.00000000 :BAN00032: 32 0.425472 0.502721 2.00000000 :BAN00033: 33 0.449226 0.531077 1.94109768 :BAN00034: 34 0.461790 0.531826 1.86449503 :BAN00035: 35 0.478637 0.605850 0.12697822 :BAN00036: 36 0.485663 0.632817 0.06742907 :BAN00037: 37 0.560714 0.719075 0.00000000 :BAN00038: 38 0.568061 0.725582 0.00000000 :BAN00039: 39 0.688542 0.842901 0.00000000 :BAN00040: 40 0.754859 0.907380 0.00000000 :BAN00041: 41 0.839346 0.960819 0.00000000 Energy to separate low and high energystates: 0.12951 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00789 :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 = 0.60062 :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: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3052 0.1874 0.3107 0.1985 0.3773 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.253187 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4330 6.1774 0.0268 2.1246 4.3083 0.0000 1.2818 1.2580 1.1811 2.4565 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3693 0.3150 6.1010 0.4387 0.0205 0.3557 :VZZ002: EFG INSIDE SPHERE 2 = 0.803315 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0027 0.0004 -1.5166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5721 0.3158 0.0572 0.4203 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.331901 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.444068160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2819202814 = 26.1947892498 sum_i Sigma_oo(i)*n(i)/2= 82.0501625132 *n/2= 82.0164713059 :EORB -0.695966224862 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325861474 Ry :2S 001: 2S -431.308642941 Ry :2PP001: 2P* -406.201278363 Ry :2P 001: 2P -378.143357173 Ry :3S 001: 3S -90.233022620 Ry :3PP001: 3P* -79.700169280 Ry :3P 001: 3P -74.276740694 Ry :3DD001: 3D* -55.807346311 Ry :3D 001: 3D -54.651338961 Ry :4S 001: 4S -16.878297587 Ry :4PP001: 4P* -13.050206451 Ry :4P 001: 4P -11.920051388 Ry :4DD001: 4D* -5.670313535 Ry :4D 001: 4D -5.478247283 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281301334 Ry :2S 002: 2S -59.205987379 Ry :2PP002: 2P* -50.908149579 Ry :2P 002: 2P -49.990731064 Ry :3S 002: 3S -5.874642121 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.074 0.000 0.000 -456.074 :1S 003: 1S -860.106984832 Ry :2S 003: 2S -108.239657621 Ry :2PP003: 2P* -96.596185124 Ry :2P 003: 2P -93.908903753 Ry :3S 003: 3S -12.996862479 Ry :3PP003: 3P* -9.085834414 Ry :3P 003: 3P -8.716793549 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.889753 0.000000 485343.552496 485746.442249 :RTO002: 2 6.071970 0.000000 15302.949532 15309.021502 :RTO003: 3 40.985789 0.000000 36570.166729 36611.152517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362035 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021100 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007033 :DIS : CHARGE DISTANCE ( 0.0015096 for atom 2 spin 1) 0.0009575 :BIG check (qbig,qrms,qtot) 0.503D-03 0.754D-03 0.958D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66592 DISTAN 0.0001809 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0005350 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.9771 Expected 0.0222 Next 0.0225 All 0.9775 :INFO : Bounds 0.402D-01 0.200D+00 0.444D+01 0.402D-01 :DIRM : MEMORY 8/8 RESCALE 3.938 RED 0.977 PRED 0.022 NEXT 0.023 :INFO : DMIXM and Projections 0.402D-01 0.225D-01 :DIRP : |BROYD|= 0.418D-04 |PRATT|= 0.150D-03 ANGLE= 37.2 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.993D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561881 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698157 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341143 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028838 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982457 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.171 0.000 0.000 123.171 partial forces TOTAL FORCE 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 0.000 123.171 partial forces TOTAL FORCE WITH 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 123.171000000 partial forces ------- Ba122.scf0 -------- --------- :ITE644:644. 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 = 0.17818E+00 :EFG001: EFG = -8.29229 *10**21 V / m**2 V20 TOT/SRF= -7.18133 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14614 0.00000 0.00000 4.14614 0.00000 0.00000 0.00000 4.14614 0.00000 0.00000 4.14614 0.00000 0.00000 0.00000 -8.29229 0.00000 0.00000 -8.29229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51026E+00 :EFG002: EFG = 1.02731 *10**21 V / m**2 V20 TOT/SRF= 0.88968 -0.03038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51366 0.00000 0.00000 -0.51366 0.00000 0.00000 0.00000 -0.51366 0.00000 0.00000 -0.51366 0.00000 0.00000 0.00000 1.02731 0.00000 0.00000 1.02731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.32478 *10**21 V / m**2 V20 TOT/SRF= -0.28127 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16239 0.00000 0.00000 0.16239 0.00000 0.00000 0.00000 0.16239 0.00000 0.00000 0.16239 0.00000 0.00000 0.00000 -0.32478 0.00000 0.00000 -0.32478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.226 0.000 0.000 579.226 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113796E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041504E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041504E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855377E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855377E-03 :DEN : DENSITY INTEGRALS = -12241.284811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51964 -0.77959 -0.74005 v5,v5c,v5x -1.51964 -0.77959 -0.74005 :VZERY:v0,v0c,v0x -1.84205 -1.07960 -0.76245 v5,v5c,v5x -1.84205 -1.07960 -0.76245 :VZERX:v0,v0c,v0x -0.73109 0.00000 -0.73109 v5,v5c,v5x -0.73109 0.00000 -0.73109 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854773 -3.3854773 -3.3804758 -3.3804758 -3.3772028 :EIG00006: -3.3761214 -2.0031774 -2.0031590 -2.0031590 -2.0031491 :EIG00011: -2.0031491 -2.0031150 -2.0022842 -2.0022170 -2.0021571 :EIG00016: -2.0020695 -1.4607340 -0.4016869 -0.3576855 -0.3576855 :EIG00021: -0.3150955 -0.1766450 0.1964536 0.2978631 0.3112896 :EIG00026: 0.3112896 0.3512899 0.3778788 0.3778788 0.4538526 :EIG00031: 0.4576889 0.4964343 0.5170931 0.5170931 0.5403223 :EIG00036: 0.6200580 0.7190749 0.7255830 0.7255830 0.7897551 :EIG00041: 0.8522601 0.8794776 0.9019879 0.9596386 0.9596386 :EIG00046: 0.9784833 1.1287890 1.1332515 1.1332515 1.1677642 :EIG00051: 1.1895938 1.1953095 1.1960674 1.1960674 1.2329142 :EIG00056: 1.2329142 1.2871396 1.4078437 1.4078437 1.4771378 :EIG00061: 1.5351112 1.5642594 1.5783186 1.5904919 1.5904919 :EIG00066: 1.6493040 1.8968906 1.9006607 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303044 0.344860 2.00000000 :BAN00027: 27 0.318362 0.361588 2.00000000 :BAN00028: 28 0.334652 0.393838 2.00000000 :BAN00029: 29 0.367554 0.419592 2.00000000 :BAN00030: 30 0.402140 0.456938 2.00000000 :BAN00031: 31 0.411428 0.496528 2.00000000 :BAN00032: 32 0.425474 0.502720 2.00000000 :BAN00033: 33 0.449229 0.531080 1.94109539 :BAN00034: 34 0.461794 0.531829 1.86448447 :BAN00035: 35 0.478641 0.605851 0.12698170 :BAN00036: 36 0.485665 0.632817 0.06743843 :BAN00037: 37 0.560716 0.719075 0.00000000 :BAN00038: 38 0.568062 0.725583 0.00000000 :BAN00039: 39 0.688541 0.842902 0.00000000 :BAN00040: 40 0.754859 0.907380 0.00000000 :BAN00041: 41 0.839345 0.960819 0.00000000 Energy to separate low and high energystates: 0.12951 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00789 :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 = 0.60062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3052 0.1874 0.3107 0.1985 0.3773 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.253180 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037065 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4330 6.1774 0.0268 2.1246 4.3083 0.0000 1.2818 1.2581 1.1811 2.4564 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3416 0.0764 -0.2542 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3693 0.3150 6.1010 0.4387 0.0205 0.3557 :VZZ002: EFG INSIDE SPHERE 2 = 0.805839 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802926 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0027 0.0004 -1.5166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5721 0.3158 0.0572 0.4203 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.331876 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.444038271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2819202814 = 26.1947892498 sum_i Sigma_oo(i)*n(i)/2= 82.0501625132 *n/2= 82.0164713059 :EORB -0.695966224862 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325862828 Ry :2S 001: 2S -431.308644253 Ry :2PP001: 2P* -406.201279685 Ry :2P 001: 2P -378.143358491 Ry :3S 001: 3S -90.233023851 Ry :3PP001: 3P* -79.700170516 Ry :3P 001: 3P -74.276741926 Ry :3DD001: 3D* -55.807347553 Ry :3D 001: 3D -54.651340202 Ry :4S 001: 4S -16.878298756 Ry :4PP001: 4P* -13.050207616 Ry :4P 001: 4P -11.920052549 Ry :4DD001: 4D* -5.670314686 Ry :4D 001: 4D -5.478248433 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281301105 Ry :2S 002: 2S -59.205986097 Ry :2PP002: 2P* -50.908148445 Ry :2P 002: 2P -49.990729917 Ry :3S 002: 3S -5.874639434 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.065 0.000 0.000 -456.065 :1S 003: 1S -860.106986267 Ry :2S 003: 2S -108.239658957 Ry :2PP003: 2P* -96.596186463 Ry :2P 003: 2P -93.908905092 Ry :3S 003: 3S -12.996864026 Ry :3PP003: 3P* -9.085835956 Ry :3P 003: 3P -8.716795093 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.889857 0.000000 485343.552516 485746.442373 :RTO002: 2 6.071951 0.000000 15302.949563 15309.021514 :RTO003: 3 40.985816 0.000000 36570.166726 36611.152542 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2482154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0361794 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561881 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698157 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341143 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006942 :DIS : CHARGE DISTANCE ( 0.0014886 for atom 2 spin 1) 0.0009445 :BIG check (qbig,qrms,qtot) 0.496D-03 0.743D-03 0.945D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66593 DISTAN 0.0001783 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0005275 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.9856 Expected 0.0225 Next 0.0225 All 0.9860 :INFO : Bounds 0.408D-01 0.200D+00 0.445D+01 0.408D-01 :DIRM : MEMORY 8/8 RESCALE 4.070 RED 0.986 PRED 0.023 NEXT 0.022 :INFO : DMIXM and Projections 0.408D-01 0.225D-01 :DIRP : |BROYD|= 0.568D-03 |PRATT|= 0.155D-03 ANGLE= 35.6 DEGREES :DIRB : |BROYD|= 0.282D-02 |PRATT|= 0.994D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2561354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341782 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982451 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.161 0.000 0.000 123.161 partial forces TOTAL FORCE 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 0.000 123.161 partial forces TOTAL FORCE WITH 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 123.161000000 partial forces ------- Ba122.scf0 -------- --------- :ITE645:645. 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 = 0.17816E+00 :EFG001: EFG = -8.29042 *10**21 V / m**2 V20 TOT/SRF= -7.17972 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14521 0.00000 0.00000 4.14521 0.00000 0.00000 0.00000 4.14521 0.00000 0.00000 4.14521 0.00000 0.00000 0.00000 -8.29042 0.00000 0.00000 -8.29042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51028E+00 :EFG002: EFG = 1.00549 *10**21 V / m**2 V20 TOT/SRF= 0.87078 -0.03042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50275 0.00000 0.00000 -0.50275 0.00000 0.00000 0.00000 -0.50275 0.00000 0.00000 -0.50275 0.00000 0.00000 0.00000 1.00549 0.00000 0.00000 1.00549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29702E+00 :EFG003: EFG = -0.33162 *10**21 V / m**2 V20 TOT/SRF= -0.28720 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16581 0.00000 0.00000 0.16581 0.00000 0.00000 0.00000 0.16581 0.00000 0.00000 0.16581 0.00000 0.00000 0.00000 -0.33162 0.00000 0.00000 -0.33162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.832 0.000 0.000 578.832 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113826E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113826E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044226E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044226E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853751E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853751E-03 :DEN : DENSITY INTEGRALS = -12241.283942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51966 -0.77961 -0.74005 v5,v5c,v5x -1.51966 -0.77961 -0.74005 :VZERY:v0,v0c,v0x -1.84204 -1.07959 -0.76245 v5,v5c,v5x -1.84204 -1.07959 -0.76245 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3880 E(BOTTOM)= -3.424 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854747 -3.3854747 -3.3804732 -3.3804732 -3.3770932 :EIG00006: -3.3760117 -2.0031990 -2.0031792 -2.0031792 -2.0031693 :EIG00011: -2.0031693 -2.0031366 -2.0023058 -2.0022367 -2.0021788 :EIG00016: -2.0020893 -1.4607514 -0.4017009 -0.3577030 -0.3577030 :EIG00021: -0.3150952 -0.1766507 0.1964576 0.2978574 0.3113254 :EIG00026: 0.3113254 0.3512895 0.3778989 0.3778989 0.4539041 :EIG00031: 0.4577587 0.4964243 0.5171333 0.5171333 0.5403166 :EIG00036: 0.6200429 0.7190680 0.7255977 0.7255977 0.7897544 :EIG00041: 0.8522549 0.8795009 0.9019893 0.9596309 0.9596309 :EIG00046: 0.9784656 1.1288072 1.1332360 1.1332360 1.1677466 :EIG00051: 1.1895875 1.1952920 1.1960548 1.1960548 1.2329107 :EIG00056: 1.2329107 1.2871322 1.4078389 1.4078389 1.4771410 :EIG00061: 1.5351030 1.5642589 1.5783230 1.5904891 1.5904891 :EIG00066: 1.6492968 1.8969006 1.9006651 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303078 0.344865 2.00000000 :BAN00027: 27 0.318387 0.361588 2.00000000 :BAN00028: 28 0.334673 0.393877 2.00000000 :BAN00029: 29 0.367570 0.419610 2.00000000 :BAN00030: 30 0.402162 0.456990 2.00000000 :BAN00031: 31 0.411466 0.496518 2.00000000 :BAN00032: 32 0.425498 0.502719 2.00000000 :BAN00033: 33 0.449274 0.531117 1.94106278 :BAN00034: 34 0.461851 0.531866 1.86434040 :BAN00035: 35 0.478701 0.605858 0.12703268 :BAN00036: 36 0.485690 0.632823 0.06757112 :BAN00037: 37 0.560743 0.719068 0.00000000 :BAN00038: 38 0.568085 0.725598 0.00000000 :BAN00039: 39 0.688531 0.842911 0.00000000 :BAN00040: 40 0.754847 0.907366 0.00000000 :BAN00041: 41 0.839333 0.960809 0.00000000 Energy to separate low and high energystates: 0.12952 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00792 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3052 0.1874 0.3107 0.1986 0.3774 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.253130 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4330 6.1771 0.0268 2.1246 4.3083 0.0000 1.2815 1.2584 1.1813 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3415 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3693 0.3150 6.1007 0.4387 0.0205 0.3557 :VZZ002: EFG INSIDE SPHERE 2 = 0.841279 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589910.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3573 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5722 0.3158 0.0572 0.4204 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.331618 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.443598379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2819202814 = 26.1947892498 sum_i Sigma_oo(i)*n(i)/2= 82.0501625132 *n/2= 82.0164713059 :EORB -0.695966224862 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325882748 Ry :2S 001: 2S -431.308663940 Ry :2PP001: 2P* -406.201299436 Ry :2P 001: 2P -378.143378221 Ry :3S 001: 3S -90.233042942 Ry :3PP001: 3P* -79.700189632 Ry :3P 001: 3P -74.276761018 Ry :3DD001: 3D* -55.807366720 Ry :3D 001: 3D -54.651359359 Ry :4S 001: 4S -16.878317225 Ry :4PP001: 4P* -13.050226034 Ry :4P 001: 4P -11.920070906 Ry :4DD001: 4D* -5.670332915 Ry :4D 001: 4D -5.478266643 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281300566 Ry :2S 002: 2S -59.205969936 Ry :2PP002: 2P* -50.908134507 Ry :2P 002: 2P -49.990715778 Ry :3S 002: 3S -5.874601201 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.865 0.000 0.000 -455.865 :1S 003: 1S -860.107007338 Ry :2S 003: 2S -108.239678535 Ry :2PP003: 2P* -96.596206119 Ry :2P 003: 2P -93.908924735 Ry :3S 003: 3S -12.996885505 Ry :3PP003: 3P* -9.085857351 Ry :3P 003: 3P -8.716816495 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.891447 0.000000 485343.552699 485746.444146 :RTO002: 2 6.071668 0.000000 15302.950036 15309.021704 :RTO003: 3 40.986180 0.000000 36570.166739 36611.152919 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0358356 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2561354 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0341782 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028466 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011897 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005676 :DIS : CHARGE DISTANCE ( 0.0011897 for atom 2 spin 1) 0.0007606 :BIG check (qbig,qrms,qtot) 0.397D-03 0.597D-03 0.761D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66602 DISTAN 0.0001421 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004215 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.7981 Expected 0.0225 Next 0.0751 All 0.7989 :INFO : Bounds 0.510D-01 0.200D+00 0.133D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.888 RED 0.798 PRED 0.022 NEXT 0.075 :INFO : DMIXM and Projections 0.510D-01 0.751D-01 :DIRP : |BROYD|= 0.255D-02 |PRATT|= 0.186D-03 ANGLE= 35.6 DEGREES :DIRB : |BROYD|= 0.112D-01 |PRATT|= 0.999D-03 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2559387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344331 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982366 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.967 0.000 0.000 122.967 partial forces TOTAL FORCE 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 0.000 122.967 partial forces TOTAL FORCE WITH 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 122.967000000 partial forces ------- Ba122.scf0 -------- --------- :ITE646:646. 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 = 0.17809E+00 :EFG001: EFG = -8.28024 *10**21 V / m**2 V20 TOT/SRF= -7.17090 -0.04183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14012 0.00000 0.00000 4.14012 0.00000 0.00000 0.00000 4.14012 0.00000 0.00000 4.14012 0.00000 0.00000 0.00000 -8.28024 0.00000 0.00000 -8.28024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.91693 *10**21 V / m**2 V20 TOT/SRF= 0.79408 -0.03055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45846 0.00000 0.00000 -0.45846 0.00000 0.00000 0.00000 -0.45846 0.00000 0.00000 -0.45846 0.00000 0.00000 0.00000 0.91693 0.00000 0.00000 0.91693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.35532 *10**21 V / m**2 V20 TOT/SRF= -0.30772 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17766 0.00000 0.00000 0.17766 0.00000 0.00000 0.00000 0.17766 0.00000 0.00000 0.17766 0.00000 0.00000 0.00000 -0.35532 0.00000 0.00000 -0.35532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.015 0.000 0.000 577.015 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113860E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113860E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054044E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054044E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847764E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847764E-03 :DEN : DENSITY INTEGRALS = -12241.279832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51975 -0.77969 -0.74005 v5,v5c,v5x -1.51975 -0.77969 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76241 v5,v5c,v5x -1.84199 -1.07958 -0.76241 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854619 -3.3854619 -3.3804610 -3.3804610 -3.3766570 :EIG00006: -3.3755751 -2.0032909 -2.0032666 -2.0032666 -2.0032568 :EIG00011: -2.0032568 -2.0032285 -2.0023981 -2.0023229 -2.0022710 :EIG00016: -2.0021754 -1.4608250 -0.4017590 -0.3577774 -0.3577774 :EIG00021: -0.3150930 -0.1766735 0.1964729 0.2978374 0.3114694 :EIG00026: 0.3114694 0.3512920 0.3779801 0.3779801 0.4541089 :EIG00031: 0.4580373 0.4963878 0.5172948 0.5172948 0.5402973 :EIG00036: 0.6199802 0.7190398 0.7256560 0.7256560 0.7897519 :EIG00041: 0.8522330 0.8795939 0.9019967 0.9595997 0.9595997 :EIG00046: 0.9783905 1.1288791 1.1331699 1.1331699 1.1676726 :EIG00051: 1.1895598 1.1952185 1.1960015 1.1960015 1.2328969 :EIG00056: 1.2328969 1.2870994 1.4078185 1.4078185 1.4771545 :EIG00061: 1.5350699 1.5642569 1.5783422 1.5904759 1.5904759 :EIG00066: 1.6492660 1.8969404 1.9006830 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303215 0.344883 2.00000000 :BAN00027: 27 0.318485 0.361588 2.00000000 :BAN00028: 28 0.334757 0.394034 2.00000000 :BAN00029: 29 0.367636 0.419687 2.00000000 :BAN00030: 30 0.402252 0.457243 2.00000000 :BAN00031: 31 0.411620 0.496481 2.00000000 :BAN00032: 32 0.425596 0.502713 2.00000000 :BAN00033: 33 0.449453 0.531270 1.94092247 :BAN00034: 34 0.462077 0.532018 1.86375794 :BAN00035: 35 0.478939 0.605888 0.12722725 :BAN00036: 36 0.485794 0.632847 0.06809235 :BAN00037: 37 0.560852 0.719040 0.00000000 :BAN00038: 38 0.568177 0.725656 0.00000000 :BAN00039: 39 0.688488 0.842947 0.00000000 :BAN00040: 40 0.754798 0.907311 0.00000000 :BAN00041: 41 0.839281 0.960769 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00804 :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 = 0.60075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6595 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3053 0.1874 0.3108 0.1988 0.3775 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.253099 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035331 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1758 0.0268 2.1246 4.3083 0.0000 1.2803 1.2597 1.1820 2.4538 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3414 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3151 6.0994 0.4388 0.0205 0.3558 :VZZ002: EFG INSIDE SPHERE 2 = 0.981799 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803457 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590210.0168 0.0102 0.5304 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5726 0.3159 0.0572 0.4205 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.330863 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.441954334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2819202814 = 26.1947892498 sum_i Sigma_oo(i)*n(i)/2= 82.0501625132 *n/2= 82.0164713059 :EORB -0.695966224862 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325961415 Ry :2S 001: 2S -431.308743033 Ry :2PP001: 2P* -406.201378512 Ry :2P 001: 2P -378.143457309 Ry :3S 001: 3S -90.233121904 Ry :3PP001: 3P* -79.700268592 Ry :3P 001: 3P -74.276839978 Ry :3DD001: 3D* -55.807445704 Ry :3D 001: 3D -54.651438341 Ry :4S 001: 4S -16.878395253 Ry :4PP001: 4P* -13.050303891 Ry :4P 001: 4P -11.920148582 Ry :4DD001: 4D* -5.670410169 Ry :4D 001: 4D -5.478343838 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281299276 Ry :2S 002: 2S -59.205906913 Ry :2PP002: 2P* -50.908080364 Ry :2P 002: 2P -49.990660831 Ry :3S 002: 3S -5.874446979 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.916 0.000 0.000 -454.916 :1S 003: 1S -860.107105925 Ry :2S 003: 2S -108.239770111 Ry :2PP003: 2P* -96.596298287 Ry :2P 003: 2P -93.909016817 Ry :3S 003: 3S -12.996978208 Ry :3PP003: 3P* -9.085949635 Ry :3P 003: 3P -8.716908666 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898163 0.000000 485343.552954 485746.451117 :RTO002: 2 6.070522 0.000000 15302.951920 15309.022442 :RTO003: 3 40.987668 0.000000 36570.166981 36611.154649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2501949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697855 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344454 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2559387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344331 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000665 :DIS : CHARGE DISTANCE ( 0.0002981 for atom 2 spin 1) 0.0001543 :BIG check (qbig,qrms,qtot) 0.994D-04 0.137D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66629 DISTAN 0.0000357 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000639 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.2075 Expected 0.0751 Next 0.6318 All 0.1560 :INFO : Bounds 0.102D+00 0.200D+00 0.158D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.780 RED 0.207 PRED 0.075 NEXT 0.632 :INFO : DMIXM and Projections 0.102D+00 0.632D+00 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.915D-04 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.345D-03 |PRATT|= 0.312D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2559449 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344296 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982031 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.099 0.000 0.000 122.099 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 0.000 122.099 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 122.099000000 partial forces ------- Ba122.scf0 -------- --------- :ITE647:647. 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 = 0.17808E+00 :EFG001: EFG = -8.28094 *10**21 V / m**2 V20 TOT/SRF= -7.17150 -0.04184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14047 0.00000 0.00000 4.14047 0.00000 0.00000 0.00000 4.14047 0.00000 0.00000 4.14047 0.00000 0.00000 0.00000 -8.28094 0.00000 0.00000 -8.28094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.91642 *10**21 V / m**2 V20 TOT/SRF= 0.79364 -0.03055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45821 0.00000 0.00000 -0.45821 0.00000 0.00000 0.00000 -0.45821 0.00000 0.00000 -0.45821 0.00000 0.00000 0.00000 0.91642 0.00000 0.00000 0.91642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29700E+00 :EFG003: EFG = -0.35376 *10**21 V / m**2 V20 TOT/SRF= -0.30637 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17688 0.00000 0.00000 0.17688 0.00000 0.00000 0.00000 0.17688 0.00000 0.00000 0.17688 0.00000 0.00000 0.00000 -0.35376 0.00000 0.00000 -0.35376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.080 0.000 0.000 577.080 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113730E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113730E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053549E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847991E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847991E-03 :DEN : DENSITY INTEGRALS = -12241.280704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51975 -0.77970 -0.74005 v5,v5c,v5x -1.51975 -0.77970 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76241 v5,v5c,v5x -1.84199 -1.07958 -0.76241 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854513 -3.3854513 -3.3804504 -3.3804504 -3.3766484 :EIG00006: -3.3755666 -2.0032838 -2.0032601 -2.0032601 -2.0032503 :EIG00011: -2.0032503 -2.0032213 -2.0023909 -2.0023166 -2.0022638 :EIG00016: -2.0021691 -1.4608302 -0.4017617 -0.3577821 -0.3577821 :EIG00021: -0.3150912 -0.1766720 0.1964743 0.2978416 0.3114739 :EIG00026: 0.3114739 0.3512989 0.3779835 0.3779835 0.4541137 :EIG00031: 0.4580434 0.4963966 0.5172999 0.5172999 0.5403065 :EIG00036: 0.6199789 0.7190423 0.7256603 0.7256603 0.7897522 :EIG00041: 0.8522327 0.8795956 0.9020001 0.9595986 0.9595986 :EIG00046: 0.9783877 1.1288792 1.1331652 1.1331652 1.1676672 :EIG00051: 1.1895554 1.1952134 1.1959964 1.1959964 1.2328982 :EIG00056: 1.2328982 1.2870999 1.4078160 1.4078160 1.4771548 :EIG00061: 1.5350691 1.5642562 1.5783453 1.5904738 1.5904738 :EIG00066: 1.6492638 1.8969395 1.9006827 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303219 0.344885 2.00000000 :BAN00027: 27 0.318490 0.361592 2.00000000 :BAN00028: 28 0.334762 0.394038 2.00000000 :BAN00029: 29 0.367640 0.419694 2.00000000 :BAN00030: 30 0.402257 0.457250 2.00000000 :BAN00031: 31 0.411625 0.496490 2.00000000 :BAN00032: 32 0.425602 0.502714 2.00000000 :BAN00033: 33 0.449460 0.531275 1.94091784 :BAN00034: 34 0.462083 0.532023 1.86375956 :BAN00035: 35 0.478946 0.605890 0.12722789 :BAN00036: 36 0.485801 0.632851 0.06809470 :BAN00037: 37 0.560860 0.719042 0.00000000 :BAN00038: 38 0.568184 0.725660 0.00000000 :BAN00039: 39 0.688487 0.842948 0.00000000 :BAN00040: 40 0.754798 0.907310 0.00000000 :BAN00041: 41 0.839280 0.960768 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00804 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1989 0.3785 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218902 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1247 4.3083 0.0000 1.2777 1.2637 1.1842 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3414 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3151 6.0997 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.257966 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803570 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0167 0.0102 0.5305 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5726 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.329658 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.438443467 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218533313 = 26.1867354881 sum_i Sigma_oo(i)*n(i)/2= 81.999612061 *n/2= 82.0106114794 :EORB -0.70442255948 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325972869 Ry :2S 001: 2S -431.308754260 Ry :2PP001: 2P* -406.201389772 Ry :2P 001: 2P -378.143468556 Ry :3S 001: 3S -90.233132781 Ry :3PP001: 3P* -79.700279492 Ry :3P 001: 3P -74.276850845 Ry :3DD001: 3D* -55.807456634 Ry :3D 001: 3D -54.651449263 Ry :4S 001: 4S -16.878404702 Ry :4PP001: 4P* -13.050313246 Ry :4P 001: 4P -11.920157829 Ry :4DD001: 4D* -5.670419113 Ry :4D 001: 4D -5.478352740 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281257800 Ry :2S 002: 2S -59.205877265 Ry :2PP002: 2P* -50.908049009 Ry :2P 002: 2P -49.990629631 Ry :3S 002: 3S -5.874436454 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.954 0.000 0.000 -454.954 :1S 003: 1S -860.107094695 Ry :2S 003: 2S -108.239760361 Ry :2PP003: 2P* -96.596288293 Ry :2P 003: 2P -93.909006856 Ry :3S 003: 3S -12.996971145 Ry :3PP003: 3P* -9.085942618 Ry :3P 003: 3P -8.716901705 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906580 0.000000 485343.553205 485746.459786 :RTO002: 2 6.070338 0.000000 15302.951475 15309.021813 :RTO003: 3 40.993388 0.000000 36570.166849 36611.160237 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491611 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699039 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347899 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2559449 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344296 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000936 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012698 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001311 :DIS : CHARGE DISTANCE ( 0.0012698 for atom 2 spin 1) 0.0005791 :BIG check (qbig,qrms,qtot) 0.423D-03 0.572D-03 0.579D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66622 DISTAN 0.0001477 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004257 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 5.5433 Expected 0.6318 Next 0.1180 All 6.4766 :INFO : Bounds 0.510D-01 0.200D+00 0.848D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.828 RED 5.543 PRED 0.632 NEXT 0.118 :INFO : DMIXM and Projections 0.510D-01 0.118D+00 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.191D-03 ANGLE= 93.9 DEGREES :DIRB : |BROYD|= 0.320D-03 |PRATT|= 0.101D-02 ANGLE= 112.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2559411 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698011 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344318 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026971 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987304 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.126 0.000 0.000 122.126 partial forces TOTAL FORCE 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 0.000 122.126 partial forces TOTAL FORCE WITH 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 122.126000000 partial forces ------- Ba122.scf0 -------- --------- :ITE648:648. 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 = 0.17809E+00 :EFG001: EFG = -8.28053 *10**21 V / m**2 V20 TOT/SRF= -7.17115 -0.04183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14027 0.00000 0.00000 4.14027 0.00000 0.00000 0.00000 4.14027 0.00000 0.00000 4.14027 0.00000 0.00000 0.00000 -8.28053 0.00000 0.00000 -8.28053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.91662 *10**21 V / m**2 V20 TOT/SRF= 0.79382 -0.03055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45831 0.00000 0.00000 -0.45831 0.00000 0.00000 0.00000 -0.45831 0.00000 0.00000 -0.45831 0.00000 0.00000 0.00000 0.91662 0.00000 0.00000 0.91662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.35501 *10**21 V / m**2 V20 TOT/SRF= -0.30744 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17750 0.00000 0.00000 0.17750 0.00000 0.00000 0.00000 0.17750 0.00000 0.00000 0.17750 0.00000 0.00000 0.00000 -0.35501 0.00000 0.00000 -0.35501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.973 0.000 0.000 576.973 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113798E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113798E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053970E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053970E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847821E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847821E-03 :DEN : DENSITY INTEGRALS = -12241.280137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51975 -0.77970 -0.74005 v5,v5c,v5x -1.51975 -0.77970 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76241 v5,v5c,v5x -1.84199 -1.07958 -0.76241 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854586 -3.3854586 -3.3804577 -3.3804577 -3.3766532 :EIG00006: -3.3755713 -2.0032890 -2.0032648 -2.0032648 -2.0032550 :EIG00011: -2.0032550 -2.0032265 -2.0023961 -2.0023211 -2.0022690 :EIG00016: -2.0021736 -1.4608264 -0.4017599 -0.3577787 -0.3577787 :EIG00021: -0.3150922 -0.1766730 0.1964733 0.2978388 0.3114712 :EIG00026: 0.3114712 0.3512943 0.3779815 0.3779815 0.4541106 :EIG00031: 0.4580396 0.4963904 0.5172969 0.5172969 0.5403001 :EIG00036: 0.6199794 0.7190404 0.7256573 0.7256573 0.7897522 :EIG00041: 0.8522328 0.8795946 0.9019980 0.9595995 0.9595995 :EIG00046: 0.9783895 1.1288791 1.1331685 1.1331685 1.1676710 :EIG00051: 1.1895587 1.1952169 1.1960002 1.1960002 1.2328973 :EIG00056: 1.2328973 1.2870991 1.4078180 1.4078180 1.4771550 :EIG00061: 1.5350698 1.5642568 1.5783434 1.5904754 1.5904754 :EIG00066: 1.6492652 1.8969404 1.9006833 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303216 0.344884 2.00000000 :BAN00027: 27 0.318487 0.361589 2.00000000 :BAN00028: 28 0.334759 0.394036 2.00000000 :BAN00029: 29 0.367637 0.419690 2.00000000 :BAN00030: 30 0.402254 0.457246 2.00000000 :BAN00031: 31 0.411622 0.496484 2.00000000 :BAN00032: 32 0.425598 0.502713 2.00000000 :BAN00033: 33 0.449455 0.531272 1.94091992 :BAN00034: 34 0.462079 0.532020 1.86375760 :BAN00035: 35 0.478942 0.605888 0.12722802 :BAN00036: 36 0.485796 0.632848 0.06809446 :BAN00037: 37 0.560855 0.719040 0.00000000 :BAN00038: 38 0.568179 0.725657 0.00000000 :BAN00039: 39 0.688487 0.842948 0.00000000 :BAN00040: 40 0.754798 0.907310 0.00000000 :BAN00041: 41 0.839281 0.960769 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00804 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1989 0.3785 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218966 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035705 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1247 4.3083 0.0000 1.2777 1.2637 1.1842 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3414 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3151 6.0997 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.258716 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803568 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0167 0.0102 0.5305 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5726 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.329519 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.438669963 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218533313 = 26.1867354881 sum_i Sigma_oo(i)*n(i)/2= 81.999612061 *n/2= 82.0106114794 :EORB -0.70442255948 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325964220 Ry :2S 001: 2S -431.308745838 Ry :2PP001: 2P* -406.201381313 Ry :2P 001: 2P -378.143460110 Ry :3S 001: 3S -90.233124722 Ry :3PP001: 3P* -79.700271411 Ry :3P 001: 3P -74.276842793 Ry :3DD001: 3D* -55.807448523 Ry :3D 001: 3D -54.651441160 Ry :4S 001: 4S -16.878397758 Ry :4PP001: 4P* -13.050306371 Ry :4P 001: 4P -11.920151035 Ry :4DD001: 4D* -5.670412542 Ry :4D 001: 4D -5.478346200 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281284916 Ry :2S 002: 2S -59.205897044 Ry :2PP002: 2P* -50.908069870 Ry :2P 002: 2P -49.990650394 Ry :3S 002: 3S -5.874443386 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.889 0.000 0.000 -454.889 :1S 003: 1S -860.107103299 Ry :2S 003: 2S -108.239767618 Ry :2PP003: 2P* -96.596295771 Ry :2P 003: 2P -93.909014304 Ry :3S 003: 3S -12.996976220 Ry :3PP003: 3P* -9.085947666 Ry :3P 003: 3P -8.716906713 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906142 0.000000 485343.553002 485746.459143 :RTO002: 2 6.070320 0.000000 15302.951769 15309.022089 :RTO003: 3 40.993443 0.000000 36570.166970 36611.160413 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491174 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348192 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2559411 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698011 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344318 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026971 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013135 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001332 :DIS : CHARGE DISTANCE ( 0.0013135 for atom 2 spin 1) 0.0005956 :BIG check (qbig,qrms,qtot) 0.438D-03 0.591D-03 0.596D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66627 DISTAN 0.0001483 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0004345 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 1.0124 Expected 0.1180 Next 0.1047 All 1.0200 :INFO : Bounds 0.500D-01 0.200D+00 0.955D+00 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.868 RED 1.012 PRED 0.118 NEXT 0.105 :INFO : DMIXM and Projections 0.500D-01 0.105D+00 :DIRP : |BROYD|= 0.344D-03 |PRATT|= 0.190D-03 ANGLE= 82.8 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.101D-02 ANGLE= 62.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2559586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344195 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987311 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.084 0.000 0.000 122.084 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 0.000 122.084 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 122.084000000 partial forces ------- Ba122.scf0 -------- --------- :ITE649:649. 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 = 0.17808E+00 :EFG001: EFG = -8.28237 *10**21 V / m**2 V20 TOT/SRF= -7.17274 -0.04184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14118 0.00000 0.00000 4.14118 0.00000 0.00000 0.00000 4.14118 0.00000 0.00000 4.14118 0.00000 0.00000 0.00000 -8.28237 0.00000 0.00000 -8.28237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.91864 *10**21 V / m**2 V20 TOT/SRF= 0.79557 -0.03055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45932 0.00000 0.00000 -0.45932 0.00000 0.00000 0.00000 -0.45932 0.00000 0.00000 -0.45932 0.00000 0.00000 0.00000 0.91864 0.00000 0.00000 0.91864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29700E+00 :EFG003: EFG = -0.35108 *10**21 V / m**2 V20 TOT/SRF= -0.30404 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17554 0.00000 0.00000 0.17554 0.00000 0.00000 0.00000 0.17554 0.00000 0.00000 0.17554 0.00000 0.00000 0.00000 -0.35108 0.00000 0.00000 -0.35108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.341 0.000 0.000 577.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113581E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052560E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848408E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848408E-03 :DEN : DENSITY INTEGRALS = -12241.281704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51975 -0.77970 -0.74005 v5,v5c,v5x -1.51975 -0.77970 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854396 -3.3854396 -3.3804386 -3.3804386 -3.3766530 :EIG00006: -3.3755711 -2.0032746 -2.0032520 -2.0032520 -2.0032422 :EIG00011: -2.0032422 -2.0032122 -2.0023818 -2.0023087 -2.0022547 :EIG00016: -2.0021612 -1.4608338 -0.4017628 -0.3577849 -0.3577849 :EIG00021: -0.3150902 -0.1766704 0.1964751 0.2978466 0.3114739 :EIG00026: 0.3114739 0.3513062 0.3779842 0.3779842 0.4541129 :EIG00031: 0.4580418 0.4964078 0.5173003 0.5173003 0.5403178 :EIG00036: 0.6199801 0.7190460 0.7256633 0.7256633 0.7897521 :EIG00041: 0.8522332 0.8795946 0.9020031 0.9595982 0.9595982 :EIG00046: 0.9783874 1.1288774 1.1331622 1.1331622 1.1676637 :EIG00051: 1.1895512 1.1952102 1.1959922 1.1959922 1.2328998 :EIG00056: 1.2328998 1.2871020 1.4078133 1.4078133 1.4771538 :EIG00061: 1.5350690 1.5642553 1.5783479 1.5904720 1.5904720 :EIG00066: 1.6492627 1.8969366 1.9006809 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303219 0.344886 2.00000000 :BAN00027: 27 0.318491 0.361596 2.00000000 :BAN00028: 28 0.334764 0.394038 2.00000000 :BAN00029: 29 0.367642 0.419699 2.00000000 :BAN00030: 30 0.402259 0.457248 2.00000000 :BAN00031: 31 0.411625 0.496501 2.00000000 :BAN00032: 32 0.425605 0.502716 2.00000000 :BAN00033: 33 0.449461 0.531275 1.94091810 :BAN00034: 34 0.462083 0.532024 1.86377911 :BAN00035: 35 0.478946 0.605893 0.12722216 :BAN00036: 36 0.485804 0.632854 0.06808063 :BAN00037: 37 0.560865 0.719046 0.00000000 :BAN00038: 38 0.568190 0.725663 0.00000000 :BAN00039: 39 0.688488 0.842948 0.00000000 :BAN00040: 40 0.754799 0.907311 0.00000000 :BAN00041: 41 0.839281 0.960769 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00804 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1989 0.3785 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218812 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1247 4.3083 0.0000 1.2777 1.2636 1.1842 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3414 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3151 6.0996 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.252762 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803564 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0167 0.0102 0.5305 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5726 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.329914 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.438159433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218533313 = 26.1867354881 sum_i Sigma_oo(i)*n(i)/2= 81.999612061 *n/2= 82.0106114794 :EORB -0.70442255948 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325983459 Ry :2S 001: 2S -431.308764531 Ry :2PP001: 2P* -406.201400088 Ry :2P 001: 2P -378.143478855 Ry :3S 001: 3S -90.233142643 Ry :3PP001: 3P* -79.700289379 Ry :3P 001: 3P -74.276860696 Ry :3DD001: 3D* -55.807466554 Ry :3D 001: 3D -54.651459172 Ry :4S 001: 4S -16.878413006 Ry :4PP001: 4P* -13.050321450 Ry :4P 001: 4P -11.920165917 Ry :4DD001: 4D* -5.670426871 Ry :4D 001: 4D -5.478360453 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281210897 Ry :2S 002: 2S -59.205845304 Ry :2PP002: 2P* -50.908014866 Ry :2P 002: 2P -49.990595686 Ry :3S 002: 3S -5.874429363 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.111 0.000 0.000 -455.111 :1S 003: 1S -860.107080755 Ry :2S 003: 2S -108.239748522 Ry :2PP003: 2P* -96.596276127 Ry :2P 003: 2P -93.908994734 Ry :3S 003: 3S -12.996962228 Ry :3PP003: 3P* -9.085933748 Ry :3P 003: 3P -8.716892892 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.907065 0.000000 485343.553485 485746.460549 :RTO002: 2 6.070399 0.000000 15302.950917 15309.021316 :RTO003: 3 40.993286 0.000000 36570.166652 36611.159938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347793 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027553 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2559586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344195 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012123 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001256 :DIS : CHARGE DISTANCE ( 0.0012123 for atom 2 spin 1) 0.0005553 :BIG check (qbig,qrms,qtot) 0.404D-03 0.546D-03 0.555D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66612 DISTAN 0.0001451 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004082 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 0.9590 Expected 0.1047 Next 0.1108 All 0.9409 :INFO : Bounds 0.532D-01 0.200D+00 0.903D+00 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.874 RED 0.959 PRED 0.105 NEXT 0.111 :INFO : DMIXM and Projections 0.532D-01 0.111D+00 :DIRP : |BROYD|= 0.751D-04 |PRATT|= 0.198D-03 ANGLE= 117.6 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.101D-02 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2559596 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697853 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344207 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987302 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.230 0.000 0.000 122.230 partial forces TOTAL FORCE 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 0.000 122.230 partial forces TOTAL FORCE WITH 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 122.230000000 partial forces ------- Ba122.scf0 -------- --------- :ITE650:650. 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 = 0.17808E+00 :EFG001: EFG = -8.28341 *10**21 V / m**2 V20 TOT/SRF= -7.17365 -0.04184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14171 0.00000 0.00000 4.14171 0.00000 0.00000 0.00000 4.14171 0.00000 0.00000 4.14171 0.00000 0.00000 0.00000 -8.28341 0.00000 0.00000 -8.28341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.91915 *10**21 V / m**2 V20 TOT/SRF= 0.79601 -0.03056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45958 0.00000 0.00000 -0.45958 0.00000 0.00000 0.00000 -0.45958 0.00000 0.00000 -0.45958 0.00000 0.00000 0.00000 0.91915 0.00000 0.00000 0.91915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29700E+00 :EFG003: EFG = -0.35155 *10**21 V / m**2 V20 TOT/SRF= -0.30445 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17578 0.00000 0.00000 0.17578 0.00000 0.00000 0.00000 0.17578 0.00000 0.00000 0.17578 0.00000 0.00000 0.00000 -0.35155 0.00000 0.00000 -0.35155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.395 0.000 0.000 577.395 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113551E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113551E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052669E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052669E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848315E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848315E-03 :DEN : DENSITY INTEGRALS = -12241.281665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51975 -0.77970 -0.74005 v5,v5c,v5x -1.51975 -0.77970 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854397 -3.3854397 -3.3804387 -3.3804387 -3.3766535 :EIG00006: -3.3755717 -2.0032768 -2.0032540 -2.0032540 -2.0032441 :EIG00011: -2.0032441 -2.0032143 -2.0023840 -2.0023107 -2.0022568 :EIG00016: -2.0021632 -1.4608327 -0.4017623 -0.3577840 -0.3577840 :EIG00021: -0.3150910 -0.1766711 0.1964748 0.2978463 0.3114735 :EIG00026: 0.3114735 0.3513061 0.3779836 0.3779836 0.4541127 :EIG00031: 0.4580415 0.4964077 0.5173000 0.5173000 0.5403178 :EIG00036: 0.6199804 0.7190457 0.7256627 0.7256627 0.7897517 :EIG00041: 0.8522333 0.8795945 0.9020028 0.9595984 0.9595984 :EIG00046: 0.9783880 1.1288773 1.1331631 1.1331631 1.1676647 :EIG00051: 1.1895520 1.1952112 1.1959931 1.1959931 1.2328995 :EIG00056: 1.2328995 1.2871021 1.4078137 1.4078137 1.4771534 :EIG00061: 1.5350692 1.5642552 1.5783476 1.5904725 1.5904725 :EIG00066: 1.6492633 1.8969364 1.9006807 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303219 0.344885 2.00000000 :BAN00027: 27 0.318491 0.361596 2.00000000 :BAN00028: 28 0.334764 0.394038 2.00000000 :BAN00029: 29 0.367641 0.419699 2.00000000 :BAN00030: 30 0.402258 0.457248 2.00000000 :BAN00031: 31 0.411624 0.496501 2.00000000 :BAN00032: 32 0.425605 0.502716 2.00000000 :BAN00033: 33 0.449461 0.531275 1.94091804 :BAN00034: 34 0.462083 0.532023 1.86377954 :BAN00035: 35 0.478946 0.605893 0.12722198 :BAN00036: 36 0.485804 0.632854 0.06808044 :BAN00037: 37 0.560865 0.719046 0.00000000 :BAN00038: 38 0.568190 0.725663 0.00000000 :BAN00039: 39 0.688488 0.842948 0.00000000 :BAN00040: 40 0.754800 0.907311 0.00000000 :BAN00041: 41 0.839282 0.960769 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00804 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1989 0.3785 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218830 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035664 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1247 4.3083 0.0000 1.2777 1.2636 1.1842 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3414 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3151 6.0996 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.252585 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803567 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0167 0.0102 0.5305 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5726 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.329882 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.438207229 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218533313 = 26.1867354881 sum_i Sigma_oo(i)*n(i)/2= 81.999612061 *n/2= 82.0106114794 :EORB -0.70442255948 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325981888 Ry :2S 001: 2S -431.308762867 Ry :2PP001: 2P* -406.201398440 Ry :2P 001: 2P -378.143477201 Ry :3S 001: 3S -90.233140897 Ry :3PP001: 3P* -79.700287636 Ry :3P 001: 3P -74.276858952 Ry :3DD001: 3D* -55.807464814 Ry :3D 001: 3D -54.651457432 Ry :4S 001: 4S -16.878411391 Ry :4PP001: 4P* -13.050319846 Ry :4P 001: 4P -11.920164325 Ry :4DD001: 4D* -5.670425309 Ry :4D 001: 4D -5.478358895 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281209201 Ry :2S 002: 2S -59.205844560 Ry :2PP002: 2P* -50.908013992 Ry :2P 002: 2P -49.990594824 Ry :3S 002: 3S -5.874429607 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.146 0.000 0.000 -455.146 :1S 003: 1S -860.107083753 Ry :2S 003: 2S -108.239751048 Ry :2PP003: 2P* -96.596278723 Ry :2P 003: 2P -93.908997320 Ry :3S 003: 3S -12.996964342 Ry :3PP003: 3P* -9.085935859 Ry :3P 003: 3P -8.716894998 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906961 0.000000 485343.553482 485746.460443 :RTO002: 2 6.070396 0.000000 15302.950909 15309.021305 :RTO003: 3 40.993322 0.000000 36570.166662 36611.159984 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347786 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027585 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2559596 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697853 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344207 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001271 :DIS : CHARGE DISTANCE ( 0.0012140 for atom 2 spin 1) 0.0005560 :BIG check (qbig,qrms,qtot) 0.405D-03 0.547D-03 0.556D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66613 DISTAN 0.0001466 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004081 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 1.0053 Expected 0.1108 Next 0.1080 All 1.0001 :INFO : Bounds 0.532D-01 0.200D+00 0.926D+00 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.859 RED 1.005 PRED 0.111 NEXT 0.108 :INFO : DMIXM and Projections 0.532D-01 0.108D+00 :DIRP : |BROYD|= 0.334D-03 |PRATT|= 0.199D-03 ANGLE= 116.2 DEGREES :DIRB : |BROYD|= 0.423D-03 |PRATT|= 0.101D-02 ANGLE= 96.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2559586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344255 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987303 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.249 0.000 0.000 122.249 partial forces TOTAL FORCE 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 0.000 122.249 partial forces TOTAL FORCE WITH 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 122.249000000 partial forces ------- Ba122.scf0 -------- --------- :ITE651:651. 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 = 0.17809E+00 :EFG001: EFG = -8.28773 *10**21 V / m**2 V20 TOT/SRF= -7.17739 -0.04184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14387 0.00000 0.00000 4.14387 0.00000 0.00000 0.00000 4.14387 0.00000 0.00000 4.14387 0.00000 0.00000 0.00000 -8.28773 0.00000 0.00000 -8.28773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.92154 *10**21 V / m**2 V20 TOT/SRF= 0.79807 -0.03056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46077 0.00000 0.00000 -0.46077 0.00000 0.00000 0.00000 -0.46077 0.00000 0.00000 -0.46077 0.00000 0.00000 0.00000 0.92154 0.00000 0.00000 0.92154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.35402 *10**21 V / m**2 V20 TOT/SRF= -0.30659 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17701 0.00000 0.00000 0.17701 0.00000 0.00000 0.00000 0.17701 0.00000 0.00000 0.17701 0.00000 0.00000 0.00000 -0.35402 0.00000 0.00000 -0.35402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.565 0.000 0.000 577.565 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113484E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053310E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053310E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847894E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847894E-03 :DEN : DENSITY INTEGRALS = -12241.281492 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51975 -0.77970 -0.74006 v5,v5c,v5x -1.51975 -0.77970 -0.74006 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854406 -3.3854406 -3.3804396 -3.3804396 -3.3766558 :EIG00006: -3.3755739 -2.0032837 -2.0032600 -2.0032600 -2.0032502 :EIG00011: -2.0032502 -2.0032212 -2.0023909 -2.0023163 -2.0022638 :EIG00016: -2.0021688 -1.4608292 -0.4017606 -0.3577809 -0.3577809 :EIG00021: -0.3150935 -0.1766735 0.1964738 0.2978455 0.3114721 :EIG00026: 0.3114721 0.3513058 0.3779817 0.3779817 0.4541120 :EIG00031: 0.4580405 0.4964071 0.5172991 0.5172991 0.5403175 :EIG00036: 0.6199809 0.7190446 0.7256607 0.7256607 0.7897508 :EIG00041: 0.8522334 0.8795942 0.9020022 0.9595991 0.9595991 :EIG00046: 0.9783898 1.1288774 1.1331662 1.1331662 1.1676680 :EIG00051: 1.1895550 1.1952147 1.1959964 1.1959964 1.2328984 :EIG00056: 1.2328984 1.2871025 1.4078152 1.4078152 1.4771526 :EIG00061: 1.5350701 1.5642552 1.5783466 1.5904742 1.5904742 :EIG00066: 1.6492654 1.8969363 1.9006805 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303217 0.344884 2.00000000 :BAN00027: 27 0.318489 0.361594 2.00000000 :BAN00028: 28 0.334762 0.394037 2.00000000 :BAN00029: 29 0.367639 0.419699 2.00000000 :BAN00030: 30 0.402258 0.457247 2.00000000 :BAN00031: 31 0.411624 0.496501 2.00000000 :BAN00032: 32 0.425604 0.502716 2.00000000 :BAN00033: 33 0.449460 0.531274 1.94091788 :BAN00034: 34 0.462082 0.532022 1.86378084 :BAN00035: 35 0.478945 0.605892 0.12722157 :BAN00036: 36 0.485803 0.632853 0.06807972 :BAN00037: 37 0.560864 0.719045 0.00000000 :BAN00038: 38 0.568189 0.725661 0.00000000 :BAN00039: 39 0.688489 0.842948 0.00000000 :BAN00040: 40 0.754800 0.907312 0.00000000 :BAN00041: 41 0.839282 0.960769 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00804 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1989 0.3785 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218915 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035663 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1247 4.3083 0.0000 1.2777 1.2636 1.1842 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3414 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3151 6.0996 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.252009 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803577 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0167 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5726 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.329692 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.438363318 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218533313 = 26.1867354881 sum_i Sigma_oo(i)*n(i)/2= 81.999612061 *n/2= 82.0106114794 :EORB -0.70442255948 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325977432 Ry :2S 001: 2S -431.308757761 Ry :2PP001: 2P* -406.201393456 Ry :2P 001: 2P -378.143472174 Ry :3S 001: 3S -90.233134937 Ry :3PP001: 3P* -79.700281713 Ry :3P 001: 3P -74.276853003 Ry :3DD001: 3D* -55.807458951 Ry :3D 001: 3D -54.651451557 Ry :4S 001: 4S -16.878405556 Ry :4PP001: 4P* -13.050314041 Ry :4P 001: 4P -11.920158551 Ry :4DD001: 4D* -5.670419640 Ry :4D 001: 4D -5.478353240 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281208453 Ry :2S 002: 2S -59.205845279 Ry :2PP002: 2P* -50.908014512 Ry :2P 002: 2P -49.990595362 Ry :3S 002: 3S -5.874431115 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.262 0.000 0.000 -455.262 :1S 003: 1S -860.107093053 Ry :2S 003: 2S -108.239758474 Ry :2PP003: 2P* -96.596286412 Ry :2P 003: 2P -93.909004974 Ry :3S 003: 3S -12.996970831 Ry :3PP003: 3P* -9.085942349 Ry :3P 003: 3P -8.716901484 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906559 0.000000 485343.553579 485746.460138 :RTO002: 2 6.070377 0.000000 15302.950957 15309.021335 :RTO003: 3 40.993439 0.000000 36570.166697 36611.160136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347774 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2559586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344255 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012275 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001355 :DIS : CHARGE DISTANCE ( 0.0012275 for atom 2 spin 1) 0.0005625 :BIG check (qbig,qrms,qtot) 0.409D-03 0.553D-03 0.563D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66618 DISTAN 0.0001536 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004088 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 1.0248 Expected 0.1080 Next 0.0981 All 1.0035 :INFO : Bounds 0.530D-01 0.200D+00 0.102D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.831 RED 1.025 PRED 0.108 NEXT 0.098 :INFO : DMIXM and Projections 0.530D-01 0.981D-01 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.207D-03 ANGLE= 70.6 DEGREES :DIRB : |BROYD|= 0.469D-03 |PRATT|= 0.101D-02 ANGLE= 96.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2559746 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344256 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987302 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.303 0.000 0.000 122.303 partial forces TOTAL FORCE 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 0.000 122.303 partial forces TOTAL FORCE WITH 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 122.303000000 partial forces ------- Ba122.scf0 -------- --------- :ITE652:652. 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 = 0.17809E+00 :EFG001: EFG = -8.28471 *10**21 V / m**2 V20 TOT/SRF= -7.17477 -0.04184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14236 0.00000 0.00000 4.14236 0.00000 0.00000 0.00000 4.14236 0.00000 0.00000 4.14236 0.00000 0.00000 0.00000 -8.28471 0.00000 0.00000 -8.28471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.91891 *10**21 V / m**2 V20 TOT/SRF= 0.79580 -0.03056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45945 0.00000 0.00000 -0.45945 0.00000 0.00000 0.00000 -0.45945 0.00000 0.00000 -0.45945 0.00000 0.00000 0.00000 0.91891 0.00000 0.00000 0.91891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.35165 *10**21 V / m**2 V20 TOT/SRF= -0.30454 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17583 0.00000 0.00000 0.17583 0.00000 0.00000 0.00000 0.17583 0.00000 0.00000 0.17583 0.00000 0.00000 0.00000 -0.35165 0.00000 0.00000 -0.35165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.563 0.000 0.000 577.563 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113353E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113353E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052521E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848139E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848139E-03 :DEN : DENSITY INTEGRALS = -12241.281130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51974 -0.77969 -0.74005 v5,v5c,v5x -1.51974 -0.77969 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854437 -3.3854437 -3.3804427 -3.3804427 -3.3766565 :EIG00006: -3.3755747 -2.0032929 -2.0032700 -2.0032700 -2.0032602 :EIG00011: -2.0032602 -2.0032305 -2.0024001 -2.0023267 -2.0022730 :EIG00016: -2.0021792 -1.4608252 -0.4017580 -0.3577770 -0.3577770 :EIG00021: -0.3150967 -0.1766761 0.1964725 0.2978425 0.3114696 :EIG00026: 0.3114696 0.3513029 0.3779792 0.3779792 0.4541108 :EIG00031: 0.4580387 0.4964031 0.5172971 0.5172971 0.5403145 :EIG00036: 0.6199838 0.7190420 0.7256592 0.7256592 0.7897494 :EIG00041: 0.8522348 0.8795932 0.9019993 0.9596003 0.9596003 :EIG00046: 0.9783928 1.1288763 1.1331696 1.1331696 1.1676719 :EIG00051: 1.1895576 1.1952180 1.1959993 1.1959993 1.2328974 :EIG00056: 1.2328974 1.2871015 1.4078157 1.4078157 1.4771512 :EIG00061: 1.5350700 1.5642548 1.5783448 1.5904756 1.5904756 :EIG00066: 1.6492664 1.8969346 1.9006789 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303215 0.344882 2.00000000 :BAN00027: 27 0.318487 0.361591 2.00000000 :BAN00028: 28 0.334759 0.394035 2.00000000 :BAN00029: 29 0.367637 0.419696 2.00000000 :BAN00030: 30 0.402255 0.457245 2.00000000 :BAN00031: 31 0.411621 0.496497 2.00000000 :BAN00032: 32 0.425601 0.502715 2.00000000 :BAN00033: 33 0.449458 0.531272 1.94091730 :BAN00034: 34 0.462080 0.532020 1.86377667 :BAN00035: 35 0.478943 0.605892 0.12722034 :BAN00036: 36 0.485801 0.632852 0.06808060 :BAN00037: 37 0.560862 0.719042 0.00000000 :BAN00038: 38 0.568187 0.725659 0.00000000 :BAN00039: 39 0.688491 0.842947 0.00000000 :BAN00040: 40 0.754801 0.907314 0.00000000 :BAN00041: 41 0.839284 0.960770 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00804 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1989 0.3785 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218909 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1247 4.3083 0.0000 1.2777 1.2637 1.1842 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3414 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3151 6.0997 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.252802 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803583 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0167 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5726 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.329921 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.438627132 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218533313 = 26.1867354881 sum_i Sigma_oo(i)*n(i)/2= 81.999612061 *n/2= 82.0106114794 :EORB -0.70442255948 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325964265 Ry :2S 001: 2S -431.308746258 Ry :2PP001: 2P* -406.201381603 Ry :2P 001: 2P -378.143460442 Ry :3S 001: 3S -90.233126431 Ry :3PP001: 3P* -79.700273064 Ry :3P 001: 3P -74.276844495 Ry :3DD001: 3D* -55.807450053 Ry :3D 001: 3D -54.651442710 Ry :4S 001: 4S -16.878399785 Ry :4PP001: 4P* -13.050308358 Ry :4P 001: 4P -11.920152990 Ry :4DD001: 4D* -5.670414317 Ry :4D 001: 4D -5.478347956 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281207205 Ry :2S 002: 2S -59.205846550 Ry :2PP002: 2P* -50.908015496 Ry :2P 002: 2P -49.990596370 Ry :3S 002: 3S -5.874433394 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.251 0.000 0.000 -455.251 :1S 003: 1S -860.107107928 Ry :2S 003: 2S -108.239772983 Ry :2PP003: 2P* -96.596301051 Ry :2P 003: 2P -93.909019596 Ry :3S 003: 3S -12.996981073 Ry :3PP003: 3P* -9.085952509 Ry :3P 003: 3P -8.716911536 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906336 0.000000 485343.552878 485746.459213 :RTO002: 2 6.070391 0.000000 15302.950875 15309.021266 :RTO003: 3 40.993552 0.000000 36570.166795 36611.160347 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698921 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347898 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2559746 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344256 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012285 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001337 :DIS : CHARGE DISTANCE ( 0.0012285 for atom 2 spin 1) 0.0005610 :BIG check (qbig,qrms,qtot) 0.410D-03 0.553D-03 0.561D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66612 DISTAN 0.0001501 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004116 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.9923 Expected 0.0981 Next 0.0936 All 1.0058 :INFO : Bounds 0.527D-01 0.200D+00 0.107D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.813 RED 0.992 PRED 0.098 NEXT 0.094 :INFO : DMIXM and Projections 0.527D-01 0.936D-01 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.200D-03 ANGLE= 79.6 DEGREES :DIRB : |BROYD|= 0.322D-03 |PRATT|= 0.101D-02 ANGLE= 97.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2559855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344277 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987305 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.312 0.000 0.000 122.312 partial forces TOTAL FORCE 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 0.000 122.312 partial forces TOTAL FORCE WITH 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 122.312000000 partial forces ------- Ba122.scf0 -------- --------- :ITE653:653. 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 = 0.17809E+00 :EFG001: EFG = -8.28352 *10**21 V / m**2 V20 TOT/SRF= -7.17374 -0.04183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14176 0.00000 0.00000 4.14176 0.00000 0.00000 0.00000 4.14176 0.00000 0.00000 4.14176 0.00000 0.00000 0.00000 -8.28352 0.00000 0.00000 -8.28352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.91811 *10**21 V / m**2 V20 TOT/SRF= 0.79510 -0.03055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45905 0.00000 0.00000 -0.45905 0.00000 0.00000 0.00000 -0.45905 0.00000 0.00000 -0.45905 0.00000 0.00000 0.00000 0.91811 0.00000 0.00000 0.91811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.35046 *10**21 V / m**2 V20 TOT/SRF= -0.30350 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17523 0.00000 0.00000 0.17523 0.00000 0.00000 0.00000 0.17523 0.00000 0.00000 0.17523 0.00000 0.00000 0.00000 -0.35046 0.00000 0.00000 -0.35046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.573 0.000 0.000 577.573 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113236E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052035E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848236E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848236E-03 :DEN : DENSITY INTEGRALS = -12241.280852 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51974 -0.77969 -0.74005 v5,v5c,v5x -1.51974 -0.77969 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76242 v5,v5c,v5x -1.84199 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854451 -3.3854451 -3.3804441 -3.3804441 -3.3766591 :EIG00006: -3.3755773 -2.0033012 -2.0032786 -2.0032786 -2.0032688 :EIG00011: -2.0032688 -2.0032387 -2.0024084 -2.0023354 -2.0022813 :EIG00016: -2.0021879 -1.4608215 -0.4017559 -0.3577736 -0.3577736 :EIG00021: -0.3150994 -0.1766784 0.1964714 0.2978410 0.3114674 :EIG00026: 0.3114674 0.3513021 0.3779769 0.3779769 0.4541091 :EIG00031: 0.4580364 0.4964015 0.5172953 0.5172953 0.5403137 :EIG00036: 0.6199856 0.7190399 0.7256572 0.7256572 0.7897482 :EIG00041: 0.8522357 0.8795921 0.9019976 0.9596015 0.9596015 :EIG00046: 0.9783951 1.1288751 1.1331728 1.1331728 1.1676756 :EIG00051: 1.1895604 1.1952212 1.1960024 1.1960024 1.2328964 :EIG00056: 1.2328964 1.2871006 1.4078168 1.4078168 1.4771502 :EIG00061: 1.5350703 1.5642546 1.5783437 1.5904770 1.5904770 :EIG00066: 1.6492677 1.8969332 1.9006780 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303213 0.344880 2.00000000 :BAN00027: 27 0.318485 0.361589 2.00000000 :BAN00028: 28 0.334757 0.394033 2.00000000 :BAN00029: 29 0.367635 0.419695 2.00000000 :BAN00030: 30 0.402254 0.457243 2.00000000 :BAN00031: 31 0.411620 0.496495 2.00000000 :BAN00032: 32 0.425599 0.502714 2.00000000 :BAN00033: 33 0.449456 0.531270 1.94091741 :BAN00034: 34 0.462078 0.532018 1.86378135 :BAN00035: 35 0.478941 0.605891 0.12722082 :BAN00036: 36 0.485799 0.632851 0.06808043 :BAN00037: 37 0.560861 0.719040 0.00000000 :BAN00038: 38 0.568186 0.725657 0.00000000 :BAN00039: 39 0.688493 0.842947 0.00000000 :BAN00040: 40 0.754802 0.907316 0.00000000 :BAN00041: 41 0.839285 0.960770 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00804 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1989 0.3785 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218964 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035682 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1247 4.3083 0.0000 1.2777 1.2637 1.1842 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3414 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3151 6.0997 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.252442 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803591 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0167 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5726 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.330065 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.438846913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218533313 = 26.1867354881 sum_i Sigma_oo(i)*n(i)/2= 81.999612061 *n/2= 82.0106114794 :EORB -0.70442255948 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325952906 Ry :2S 001: 2S -431.308735990 Ry :2PP001: 2P* -406.201371106 Ry :2P 001: 2P -378.143450023 Ry :3S 001: 3S -90.233118185 Ry :3PP001: 3P* -79.700264720 Ry :3P 001: 3P -74.276836251 Ry :3DD001: 3D* -55.807441538 Ry :3D 001: 3D -54.651434230 Ry :4S 001: 4S -16.878393735 Ry :4PP001: 4P* -13.050302392 Ry :4P 001: 4P -11.920147136 Ry :4DD001: 4D* -5.670408701 Ry :4D 001: 4D -5.478342377 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281207529 Ry :2S 002: 2S -59.205848642 Ry :2PP002: 2P* -50.908017403 Ry :2P 002: 2P -49.990598293 Ry :3S 002: 3S -5.874435264 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.254 0.000 0.000 -455.254 :1S 003: 1S -860.107120315 Ry :2S 003: 2S -108.239784715 Ry :2PP003: 2P* -96.596312921 Ry :2P 003: 2P -93.909031447 Ry :3S 003: 3S -12.996989935 Ry :3PP003: 3P* -9.085961317 Ry :3P 003: 3P -8.716920275 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906048 0.000000 485343.552356 485746.458405 :RTO002: 2 6.070392 0.000000 15302.950846 15309.021239 :RTO003: 3 40.993667 0.000000 36570.166870 36611.160537 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491273 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027831 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2559855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344277 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026821 :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 = 0.0012345 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001369 :DIS : CHARGE DISTANCE ( 0.0012345 for atom 2 spin 1) 0.0005634 :BIG check (qbig,qrms,qtot) 0.412D-03 0.556D-03 0.563D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66609 DISTAN 0.0001492 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004132 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.9989 Expected 0.0936 Next 0.0997 All 1.0034 :INFO : Bounds 0.525D-01 0.200D+00 0.100D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.796 RED 0.999 PRED 0.094 NEXT 0.100 :INFO : DMIXM and Projections 0.525D-01 0.997D-01 :DIRP : |BROYD|= 0.626D-04 |PRATT|= 0.197D-03 ANGLE= 79.5 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.101D-02 ANGLE= 58.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2559865 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344281 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987306 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.319 0.000 0.000 122.319 partial forces TOTAL FORCE 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 0.000 122.319 partial forces TOTAL FORCE WITH 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 122.319000000 partial forces ------- Ba122.scf0 -------- --------- :ITE654:654. 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 = 0.17809E+00 :EFG001: EFG = -8.28383 *10**21 V / m**2 V20 TOT/SRF= -7.17401 -0.04183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14192 0.00000 0.00000 4.14192 0.00000 0.00000 0.00000 4.14192 0.00000 0.00000 4.14192 0.00000 0.00000 0.00000 -8.28383 0.00000 0.00000 -8.28383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.91946 *10**21 V / m**2 V20 TOT/SRF= 0.79627 -0.03054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45973 0.00000 0.00000 -0.45973 0.00000 0.00000 0.00000 -0.45973 0.00000 0.00000 -0.45973 0.00000 0.00000 0.00000 0.91946 0.00000 0.00000 0.91946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34983 *10**21 V / m**2 V20 TOT/SRF= -0.30296 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17492 0.00000 0.00000 0.17492 0.00000 0.00000 0.00000 0.17492 0.00000 0.00000 0.17492 0.00000 0.00000 0.00000 -0.34983 0.00000 0.00000 -0.34983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.558 0.000 0.000 577.558 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113192E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113192E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051718E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848346E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848346E-03 :DEN : DENSITY INTEGRALS = -12241.281107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51974 -0.77969 -0.74005 v5,v5c,v5x -1.51974 -0.77969 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76242 v5,v5c,v5x -1.84199 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854403 -3.3854403 -3.3804393 -3.3804393 -3.3766616 :EIG00006: -3.3755797 -2.0032993 -2.0032769 -2.0032769 -2.0032671 :EIG00011: -2.0032671 -2.0032369 -2.0024065 -2.0023337 -2.0022794 :EIG00016: -2.0021862 -1.4608228 -0.4017568 -0.3577749 -0.3577749 :EIG00021: -0.3150986 -0.1766779 0.1964716 0.2978440 0.3114678 :EIG00026: 0.3114678 0.3513068 0.3779776 0.3779776 0.4541082 :EIG00031: 0.4580355 0.4964068 0.5172958 0.5172958 0.5403191 :EIG00036: 0.6199847 0.7190408 0.7256573 0.7256573 0.7897484 :EIG00041: 0.8522352 0.8795917 0.9019996 0.9596015 0.9596015 :EIG00046: 0.9783939 1.1288741 1.1331716 1.1331716 1.1676745 :EIG00051: 1.1895596 1.1952201 1.1960015 1.1960015 1.2328970 :EIG00056: 1.2328970 1.2871002 1.4078168 1.4078168 1.4771505 :EIG00061: 1.5350706 1.5642546 1.5783452 1.5904766 1.5904766 :EIG00066: 1.6492673 1.8969327 1.9006783 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303213 0.344880 2.00000000 :BAN00027: 27 0.318486 0.361591 2.00000000 :BAN00028: 28 0.334759 0.394034 2.00000000 :BAN00029: 29 0.367636 0.419698 2.00000000 :BAN00030: 30 0.402255 0.457242 2.00000000 :BAN00031: 31 0.411621 0.496500 2.00000000 :BAN00032: 32 0.425600 0.502715 2.00000000 :BAN00033: 33 0.449457 0.531270 1.94091460 :BAN00034: 34 0.462078 0.532019 1.86379141 :BAN00035: 35 0.478941 0.605892 0.12721923 :BAN00036: 36 0.485801 0.632852 0.06807476 :BAN00037: 37 0.560863 0.719041 0.00000000 :BAN00038: 38 0.568188 0.725657 0.00000000 :BAN00039: 39 0.688492 0.842947 0.00000000 :BAN00040: 40 0.754802 0.907315 0.00000000 :BAN00041: 41 0.839285 0.960770 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00804 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1989 0.3785 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.219040 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1247 4.3083 0.0000 1.2778 1.2636 1.1842 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3414 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3151 6.0996 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.250159 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803594 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0167 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5726 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.330163 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.438757313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218533313 = 26.1867354881 sum_i Sigma_oo(i)*n(i)/2= 81.999612061 *n/2= 82.0106114794 :EORB -0.70442255948 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325954383 Ry :2S 001: 2S -431.308737426 Ry :2PP001: 2P* -406.201372552 Ry :2P 001: 2P -378.143451466 Ry :3S 001: 3S -90.233119537 Ry :3PP001: 3P* -79.700266076 Ry :3P 001: 3P -74.276837603 Ry :3DD001: 3D* -55.807442901 Ry :3D 001: 3D -54.651435592 Ry :4S 001: 4S -16.878395033 Ry :4PP001: 4P* -13.050303693 Ry :4P 001: 4P -11.920148439 Ry :4DD001: 4D* -5.670410012 Ry :4D 001: 4D -5.478343688 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281199765 Ry :2S 002: 2S -59.205843320 Ry :2PP002: 2P* -50.908011753 Ry :2P 002: 2P -49.990592672 Ry :3S 002: 3S -5.874432805 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.246 0.000 0.000 -455.246 :1S 003: 1S -860.107116450 Ry :2S 003: 2S -108.239781310 Ry :2PP003: 2P* -96.596309424 Ry :2P 003: 2P -93.909027962 Ry :3S 003: 3S -12.996988006 Ry :3PP003: 3P* -9.085959411 Ry :3P 003: 3P -8.716918400 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906123 0.000000 485343.552367 485746.458489 :RTO002: 2 6.070390 0.000000 15302.950771 15309.021161 :RTO003: 3 40.993660 0.000000 36570.166827 36611.160487 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347827 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027857 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2559865 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344281 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012248 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001379 :DIS : CHARGE DISTANCE ( 0.0012248 for atom 2 spin 1) 0.0005606 :BIG check (qbig,qrms,qtot) 0.408D-03 0.552D-03 0.561D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66607 DISTAN 0.0001483 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004081 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.9909 Expected 0.0997 Next 0.1147 All 0.9880 :INFO : Bounds 0.531D-01 0.200D+00 0.872D+00 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.778 RED 0.991 PRED 0.100 NEXT 0.115 :INFO : DMIXM and Projections 0.531D-01 0.115D+00 :DIRP : |BROYD|= 0.743D-04 |PRATT|= 0.198D-03 ANGLE= 109.2 DEGREES :DIRB : |BROYD|= 0.206D-03 |PRATT|= 0.101D-02 ANGLE= 82.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2559902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697917 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344291 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987303 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.312 0.000 0.000 122.312 partial forces TOTAL FORCE 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 0.000 122.312 partial forces TOTAL FORCE WITH 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 122.312000000 partial forces ------- Ba122.scf0 -------- --------- :ITE655:655. 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 = 0.17809E+00 :EFG001: EFG = -8.28536 *10**21 V / m**2 V20 TOT/SRF= -7.17533 -0.04184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14268 0.00000 0.00000 4.14268 0.00000 0.00000 0.00000 4.14268 0.00000 0.00000 4.14268 0.00000 0.00000 0.00000 -8.28536 0.00000 0.00000 -8.28536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.91984 *10**21 V / m**2 V20 TOT/SRF= 0.79661 -0.03054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45992 0.00000 0.00000 -0.45992 0.00000 0.00000 0.00000 -0.45992 0.00000 0.00000 -0.45992 0.00000 0.00000 0.00000 0.91984 0.00000 0.00000 0.91984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34914 *10**21 V / m**2 V20 TOT/SRF= -0.30236 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17457 0.00000 0.00000 0.17457 0.00000 0.00000 0.00000 0.17457 0.00000 0.00000 0.17457 0.00000 0.00000 0.00000 -0.34914 0.00000 0.00000 -0.34914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.547 0.000 0.000 577.547 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113098E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113098E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051381E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848407E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848407E-03 :DEN : DENSITY INTEGRALS = -12241.281258 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51974 -0.77969 -0.74005 v5,v5c,v5x -1.51974 -0.77969 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76242 v5,v5c,v5x -1.84199 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854361 -3.3854361 -3.3804351 -3.3804351 -3.3766594 :EIG00006: -3.3755776 -2.0032980 -2.0032759 -2.0032759 -2.0032660 :EIG00011: -2.0032660 -2.0032356 -2.0024053 -2.0023328 -2.0022782 :EIG00016: -2.0021853 -1.4608263 -0.4017587 -0.3577785 -0.3577785 :EIG00021: -0.3150975 -0.1766774 0.1964718 0.2978464 0.3114698 :EIG00026: 0.3114698 0.3513106 0.3779792 0.3779792 0.4541094 :EIG00031: 0.4580376 0.4964109 0.5172980 0.5172980 0.5403233 :EIG00036: 0.6199825 0.7190414 0.7256581 0.7256581 0.7897486 :EIG00041: 0.8522341 0.8795924 0.9020017 0.9596007 0.9596007 :EIG00046: 0.9783908 1.1288741 1.1331683 1.1331683 1.1676711 :EIG00051: 1.1895573 1.1952170 1.1959989 1.1959989 1.2328973 :EIG00056: 1.2328973 1.2870992 1.4078159 1.4078159 1.4771509 :EIG00061: 1.5350704 1.5642547 1.5783471 1.5904752 1.5904752 :EIG00066: 1.6492660 1.8969327 1.9006787 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303215 0.344881 2.00000000 :BAN00027: 27 0.318488 0.361593 2.00000000 :BAN00028: 28 0.334761 0.394037 2.00000000 :BAN00029: 29 0.367638 0.419701 2.00000000 :BAN00030: 30 0.402258 0.457244 2.00000000 :BAN00031: 31 0.411624 0.496505 2.00000000 :BAN00032: 32 0.425602 0.502715 2.00000000 :BAN00033: 33 0.449459 0.531273 1.94091111 :BAN00034: 34 0.462080 0.532021 1.86379418 :BAN00035: 35 0.478944 0.605892 0.12721990 :BAN00036: 36 0.485803 0.632852 0.06807481 :BAN00037: 37 0.560866 0.719041 0.00000000 :BAN00038: 38 0.568192 0.725658 0.00000000 :BAN00039: 39 0.688490 0.842947 0.00000000 :BAN00040: 40 0.754801 0.907314 0.00000000 :BAN00041: 41 0.839283 0.960768 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00804 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1989 0.3785 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.219172 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1247 4.3083 0.0000 1.2778 1.2636 1.1842 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3414 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3151 6.0996 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.249575 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803598 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0167 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5726 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.330236 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.438664069 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218533313 = 26.1867354881 sum_i Sigma_oo(i)*n(i)/2= 81.999612061 *n/2= 82.0106114794 :EORB -0.70442255948 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325960433 Ry :2S 001: 2S -431.308743183 Ry :2PP001: 2P* -406.201378369 Ry :2P 001: 2P -378.143457262 Ry :3S 001: 3S -90.233124738 Ry :3PP001: 3P* -79.700271305 Ry :3P 001: 3P -74.276842802 Ry :3DD001: 3D* -55.807448178 Ry :3D 001: 3D -54.651440858 Ry :4S 001: 4S -16.878399515 Ry :4PP001: 4P* -13.050308148 Ry :4P 001: 4P -11.920152858 Ry :4DD001: 4D* -5.670414349 Ry :4D 001: 4D -5.478348012 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281183286 Ry :2S 002: 2S -59.205833389 Ry :2PP002: 2P* -50.908000958 Ry :2P 002: 2P -49.990581954 Ry :3S 002: 3S -5.874429255 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.246 0.000 0.000 -455.246 :1S 003: 1S -860.107115280 Ry :2S 003: 2S -108.239779902 Ry :2PP003: 2P* -96.596308046 Ry :2P 003: 2P -93.909026581 Ry :3S 003: 3S -12.996986827 Ry :3PP003: 3P* -9.085958252 Ry :3P 003: 3P -8.716917254 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906357 0.000000 485343.552521 485746.458878 :RTO002: 2 6.070378 0.000000 15302.950616 15309.020994 :RTO003: 3 40.993653 0.000000 36570.166827 36611.160480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491748 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2559902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697917 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344291 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000850 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012135 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001400 :DIS : CHARGE DISTANCE ( 0.0012135 for atom 2 spin 1) 0.0005584 :BIG check (qbig,qrms,qtot) 0.404D-03 0.547D-03 0.558D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66605 DISTAN 0.0001494 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004045 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 0.9996 Expected 0.1147 Next 0.3962 All 0.9919 :INFO : Bounds 0.536D-01 0.200D+00 0.252D+00 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.915 RED 1.000 PRED 0.115 NEXT 0.396 :INFO : DMIXM and Projections 0.536D-01 0.396D+00 :DIRP : |BROYD|= 0.229D-02 |PRATT|= 0.207D-03 ANGLE= 45.6 DEGREES :DIRB : |BROYD|= 0.814D-02 |PRATT|= 0.101D-02 ANGLE= 39.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2558064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027937 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987298 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.301 0.000 0.000 122.301 partial forces TOTAL FORCE 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 0.000 122.301 partial forces TOTAL FORCE WITH 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 122.301000000 partial forces ------- Ba122.scf0 -------- --------- :ITE656:656. 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 = 0.17813E+00 :EFG001: EFG = -8.24627 *10**21 V / m**2 V20 TOT/SRF= -7.14148 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12313 0.00000 0.00000 4.12313 0.00000 0.00000 0.00000 4.12313 0.00000 0.00000 4.12313 0.00000 0.00000 0.00000 -8.24627 0.00000 0.00000 -8.24627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51029E+00 :EFG002: EFG = 1.00611 *10**21 V / m**2 V20 TOT/SRF= 0.87132 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50305 0.00000 0.00000 -0.50305 0.00000 0.00000 0.00000 -0.50305 0.00000 0.00000 -0.50305 0.00000 0.00000 0.00000 1.00611 0.00000 0.00000 1.00611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34000 *10**21 V / m**2 V20 TOT/SRF= -0.29445 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17000 0.00000 0.00000 0.17000 0.00000 0.00000 0.00000 0.17000 0.00000 0.00000 0.17000 0.00000 0.00000 0.00000 -0.34000 0.00000 0.00000 -0.34000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.267 0.000 0.000 579.267 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114358E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045456E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853386E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853386E-03 :DEN : DENSITY INTEGRALS = -12241.303405 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77960 -0.77960 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51965 -0.77960 -0.74005 v5,v5c,v5x -1.51965 -0.77960 -0.74005 :VZERY:v0,v0c,v0x -1.84203 -1.07961 -0.76242 v5,v5c,v5x -1.84203 -1.07961 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851463 -3.3851463 -3.3801441 -3.3801441 -3.3768356 :EIG00006: -3.3757538 -2.0031460 -2.0031239 -2.0031239 -2.0031139 :EIG00011: -2.0031139 -2.0030833 -2.0022522 -2.0021818 -2.0021253 :EIG00016: -2.0020345 -1.4607901 -0.4017453 -0.3577325 -0.3577325 :EIG00021: -0.3150908 -0.1766499 0.1965013 0.2979966 0.3114606 :EIG00026: 0.3114606 0.3515494 0.3779797 0.3779797 0.4540593 :EIG00031: 0.4579539 0.4967144 0.5172984 0.5172984 0.5406327 :EIG00036: 0.6200203 0.7191093 0.7256754 0.7256754 0.7897439 :EIG00041: 0.8522527 0.8795417 0.9020540 0.9596267 0.9596267 :EIG00046: 0.9784435 1.1288135 1.1332074 1.1332074 1.1677072 :EIG00051: 1.1895776 1.1952453 1.1960233 1.1960233 1.2329199 :EIG00056: 1.2329199 1.2871158 1.4078425 1.4078425 1.4771237 :EIG00061: 1.5350585 1.5642431 1.5782377 1.5904421 1.5904421 :EIG00066: 1.6492871 1.8968851 1.9006536 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303205 0.344878 2.00000000 :BAN00027: 27 0.318518 0.361685 2.00000000 :BAN00028: 28 0.334816 0.394033 2.00000000 :BAN00029: 29 0.367673 0.419860 2.00000000 :BAN00030: 30 0.402317 0.457177 2.00000000 :BAN00031: 31 0.411637 0.496809 2.00000000 :BAN00032: 32 0.425673 0.502765 2.00000000 :BAN00033: 33 0.449494 0.531274 1.94083516 :BAN00034: 34 0.462067 0.532022 1.86440558 :BAN00035: 35 0.478945 0.605938 0.12707145 :BAN00036: 36 0.485894 0.632909 0.06768781 :BAN00037: 37 0.560993 0.719109 0.00000000 :BAN00038: 38 0.568334 0.725675 0.00000000 :BAN00039: 39 0.688535 0.842929 0.00000000 :BAN00040: 40 0.754856 0.907368 0.00000000 :BAN00041: 41 0.839331 0.960799 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00810 :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 = 0.60080 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1989 0.3785 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.216388 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1754 0.0268 2.1248 4.3084 0.0000 1.2787 1.2619 1.1831 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: 0.0893 -0.2718 6.0636 -3.3412 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3152 6.0991 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.101745 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803661 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0167 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0026 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3125 1.5727 0.3161 0.0571 0.4209 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.334593 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432339367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218533313 = 26.1867354881 sum_i Sigma_oo(i)*n(i)/2= 81.999612061 *n/2= 82.0106114794 :EORB -0.70442255948 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325896195 Ry :2S 001: 2S -431.308681635 Ry :2PP001: 2P* -406.201316167 Ry :2P 001: 2P -378.143395285 Ry :3S 001: 3S -90.233070934 Ry :3PP001: 3P* -79.700217113 Ry :3P 001: 3P -74.276789042 Ry :3DD001: 3D* -55.807393216 Ry :3D 001: 3D -54.651386042 Ry :4S 001: 4S -16.878356541 Ry :4PP001: 4P* -13.050265647 Ry :4P 001: 4P -11.920110954 Ry :4DD001: 4D* -5.670373630 Ry :4D 001: 4D -5.478307476 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281047075 Ry :2S 002: 2S -59.205615538 Ry :2PP002: 2P* -50.907791014 Ry :2P 002: 2P -49.990371351 Ry :3S 002: 3S -5.874283474 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.120 0.000 0.000 -456.120 :1S 003: 1S -860.106743872 Ry :2S 003: 2S -108.239474114 Ry :2PP003: 2P* -96.595990353 Ry :2P 003: 2P -93.908710471 Ry :3S 003: 3S -12.996824965 Ry :3PP003: 3P* -9.085797555 Ry :3P 003: 3P -8.716759122 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905929 0.000000 485343.550285 485746.456214 :RTO002: 2 6.071010 0.000000 15302.949079 15309.020089 :RTO003: 3 40.992563 0.000000 36570.161378 36611.153941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498844 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698921 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343429 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2558064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027937 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002678 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002866 :DIS : CHARGE DISTANCE ( 0.0002866 for atom 3 spin 1) 0.0002457 :BIG check (qbig,qrms,qtot) 0.955D-04 0.179D-03 0.246D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66586 DISTAN 0.0000788 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001383 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.4445 Expected 0.3962 Next 0.9867 All 0.3510 :INFO : Bounds 0.107D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.754 RED 0.445 PRED 0.396 NEXT 0.987 :INFO : DMIXM and Projections 0.101D+00 0.987D+00 :DIRP : |BROYD|= 0.342D-03 |PRATT|= 0.200D-03 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.968D-03 |PRATT|= 0.670D-03 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344240 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987184 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.147 0.000 0.000 123.147 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 0.000 123.147 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 123.147000000 partial forces ------- Ba122.scf0 -------- --------- :ITE657:657. 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 = 0.17814E+00 :EFG001: EFG = -8.24413 *10**21 V / m**2 V20 TOT/SRF= -7.13962 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12206 0.00000 0.00000 4.12206 0.00000 0.00000 0.00000 4.12206 0.00000 0.00000 4.12206 0.00000 0.00000 0.00000 -8.24413 0.00000 0.00000 -8.24413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51028E+00 :EFG002: EFG = 1.01346 *10**21 V / m**2 V20 TOT/SRF= 0.87769 -0.03021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50673 0.00000 0.00000 -0.50673 0.00000 0.00000 0.00000 -0.50673 0.00000 0.00000 -0.50673 0.00000 0.00000 0.00000 1.01346 0.00000 0.00000 1.01346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34278 *10**21 V / m**2 V20 TOT/SRF= -0.29685 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17139 0.00000 0.00000 0.17139 0.00000 0.00000 0.00000 0.17139 0.00000 0.00000 0.17139 0.00000 0.00000 0.00000 -0.34278 0.00000 0.00000 -0.34278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.208 0.000 0.000 579.208 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114634E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045875E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853135E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853135E-03 :DEN : DENSITY INTEGRALS = -12241.302837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77958 -0.77958 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51963 -0.77958 -0.74005 v5,v5c,v5x -1.51963 -0.77958 -0.74005 :VZERY:v0,v0c,v0x -1.84203 -1.07962 -0.76241 v5,v5c,v5x -1.84203 -1.07962 -0.76241 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851352 -3.3851352 -3.3801329 -3.3801329 -3.3768557 :EIG00006: -3.3757740 -2.0031699 -2.0031464 -2.0031464 -2.0031363 :EIG00011: -2.0031363 -2.0031072 -2.0022759 -2.0022040 -2.0021491 :EIG00016: -2.0020566 -1.4607705 -0.4017349 -0.3577131 -0.3577131 :EIG00021: -0.3150969 -0.1766529 0.1965009 0.2980009 0.3114529 :EIG00026: 0.3114529 0.3515582 0.3779730 0.3779730 0.4540498 :EIG00031: 0.4579392 0.4967263 0.5172922 0.5172922 0.5406458 :EIG00036: 0.6200294 0.7191100 0.7256717 0.7256717 0.7897415 :EIG00041: 0.8522581 0.8795355 0.9020541 0.9596330 0.9596330 :EIG00046: 0.9784587 1.1288065 1.1332259 1.1332259 1.1677257 :EIG00051: 1.1895916 1.1952624 1.1960394 1.1960394 1.2329190 :EIG00056: 1.2329190 1.2871192 1.4078505 1.4078505 1.4771218 :EIG00061: 1.5350624 1.5642422 1.5782358 1.5904508 1.5904508 :EIG00066: 1.6492952 1.8968816 1.9006530 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303198 0.344872 2.00000000 :BAN00027: 27 0.318513 0.361684 2.00000000 :BAN00028: 28 0.334813 0.394027 2.00000000 :BAN00029: 29 0.367669 0.419863 2.00000000 :BAN00030: 30 0.402314 0.457164 2.00000000 :BAN00031: 31 0.411631 0.496821 2.00000000 :BAN00032: 32 0.425672 0.502768 2.00000000 :BAN00033: 33 0.449489 0.531268 1.94083231 :BAN00034: 34 0.462058 0.532016 1.86445111 :BAN00035: 35 0.478938 0.605939 0.12705788 :BAN00036: 36 0.485893 0.632911 0.06765869 :BAN00037: 37 0.560994 0.719110 0.00000000 :BAN00038: 38 0.568336 0.725672 0.00000000 :BAN00039: 39 0.688543 0.842930 0.00000000 :BAN00040: 40 0.754865 0.907378 0.00000000 :BAN00041: 41 0.839340 0.960806 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00809 :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 = 0.60054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1987 0.3780 0.0239 0.4472 :VZZ001: EFG INSIDE SPHERE 1 = -8.221379 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1773 0.0268 2.1247 4.3082 0.0000 1.2788 1.2633 1.1832 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: 0.0893 -0.2718 6.0636 -3.3412 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3693 0.3152 6.1009 0.4390 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.141581 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803130 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0167 0.0102 0.5301 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5722 0.3160 0.0572 0.4206 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.276925 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.434253595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2420014063 = 26.1897063348 sum_i Sigma_oo(i)*n(i)/2= 82.018294975 *n/2= 82.0442640436 :EORB -0.705919649218 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325867047 Ry :2S 001: 2S -431.308652789 Ry :2PP001: 2P* -406.201287281 Ry :2P 001: 2P -378.143366415 Ry :3S 001: 3S -90.233042423 Ry :3PP001: 3P* -79.700188579 Ry :3P 001: 3P -74.276760543 Ry :3DD001: 3D* -55.807364660 Ry :3D 001: 3D -54.651357495 Ry :4S 001: 4S -16.878329786 Ry :4PP001: 4P* -13.050239025 Ry :4P 001: 4P -11.920084482 Ry :4DD001: 4D* -5.670347604 Ry :4D 001: 4D -5.478281511 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281049125 Ry :2S 002: 2S -59.205612943 Ry :2PP002: 2P* -50.907788965 Ry :2P 002: 2P -49.990369255 Ry :3S 002: 3S -5.874282162 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.054 0.000 0.000 -456.054 :1S 003: 1S -860.106805849 Ry :2S 003: 2S -108.239525641 Ry :2PP003: 2P* -96.596043914 Ry :2P 003: 2P -93.908763763 Ry :3S 003: 3S -12.996849369 Ry :3PP003: 3P* -9.085821767 Ry :3P 003: 3P -8.716782851 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897655 0.000000 485343.549962 485746.447616 :RTO002: 2 6.071355 0.000000 15302.949060 15309.020415 :RTO003: 3 40.990843 0.000000 36570.162362 36611.153206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479737 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344240 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001880 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012422 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004666 :DIS : CHARGE DISTANCE ( 0.0012422 for atom 2 spin 1) 0.0007212 :BIG check (qbig,qrms,qtot) 0.414D-03 0.596D-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 15.66597 DISTAN 0.0000936 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003036 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 1.7646 Expected 0.9867 Next 0.4663 All 2.1245 :INFO : Bounds 0.507D-01 0.200D+00 0.214D+00 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.777 RED 1.765 PRED 0.987 NEXT 0.466 :INFO : DMIXM and Projections 0.507D-01 0.466D+00 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.119D-03 ANGLE= 88.4 DEGREES :DIRB : |BROYD|= 0.665D-03 |PRATT|= 0.712D-03 ANGLE= 96.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697709 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344252 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990199 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.154 0.000 0.000 123.154 partial forces TOTAL FORCE 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 0.000 123.154 partial forces TOTAL FORCE WITH 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 123.154000000 partial forces ------- Ba122.scf0 -------- --------- :ITE658:658. 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 = 0.17814E+00 :EFG001: EFG = -8.24564 *10**21 V / m**2 V20 TOT/SRF= -7.14093 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12282 0.00000 0.00000 4.12282 0.00000 0.00000 0.00000 4.12282 0.00000 0.00000 4.12282 0.00000 0.00000 0.00000 -8.24564 0.00000 0.00000 -8.24564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51028E+00 :EFG002: EFG = 1.01254 *10**21 V / m**2 V20 TOT/SRF= 0.87689 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50627 0.00000 0.00000 -0.50627 0.00000 0.00000 0.00000 -0.50627 0.00000 0.00000 -0.50627 0.00000 0.00000 0.00000 1.01254 0.00000 0.00000 1.01254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34146 *10**21 V / m**2 V20 TOT/SRF= -0.29571 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17073 0.00000 0.00000 0.17073 0.00000 0.00000 0.00000 0.17073 0.00000 0.00000 0.17073 0.00000 0.00000 0.00000 -0.34146 0.00000 0.00000 -0.34146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.413 0.000 0.000 579.413 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114499E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045664E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853308E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853308E-03 :DEN : DENSITY INTEGRALS = -12241.303890 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51964 -0.77959 -0.74005 v5,v5c,v5x -1.51964 -0.77959 -0.74005 :VZERY:v0,v0c,v0x -1.84203 -1.07962 -0.76241 v5,v5c,v5x -1.84203 -1.07962 -0.76241 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851270 -3.3851270 -3.3801247 -3.3801247 -3.3768450 :EIG00006: -3.3757633 -2.0031572 -2.0031344 -2.0031344 -2.0031244 :EIG00011: -2.0031244 -2.0030945 -2.0022633 -2.0021922 -2.0021365 :EIG00016: -2.0020448 -1.4607793 -0.4017397 -0.3577213 -0.3577213 :EIG00021: -0.3150948 -0.1766517 0.1965020 0.2980043 0.3114585 :EIG00026: 0.3114585 0.3515635 0.3779771 0.3779771 0.4540566 :EIG00031: 0.4579484 0.4967332 0.5172981 0.5172981 0.5406527 :EIG00036: 0.6200264 0.7191123 0.7256760 0.7256760 0.7897419 :EIG00041: 0.8522565 0.8795387 0.9020573 0.9596306 0.9596306 :EIG00046: 0.9784531 1.1288089 1.1332181 1.1332181 1.1677173 :EIG00051: 1.1895852 1.1952547 1.1960317 1.1960317 1.2329202 :EIG00056: 1.2329202 1.2871195 1.4078468 1.4078468 1.4771218 :EIG00061: 1.5350610 1.5642418 1.5782388 1.5904474 1.5904474 :EIG00066: 1.6492924 1.8968815 1.9006526 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303203 0.344875 2.00000000 :BAN00027: 27 0.318518 0.361688 2.00000000 :BAN00028: 28 0.334818 0.394032 2.00000000 :BAN00029: 29 0.367673 0.419869 2.00000000 :BAN00030: 30 0.402319 0.457173 2.00000000 :BAN00031: 31 0.411637 0.496827 2.00000000 :BAN00032: 32 0.425677 0.502769 2.00000000 :BAN00033: 33 0.449496 0.531273 1.94082578 :BAN00034: 34 0.462066 0.532022 1.86443645 :BAN00035: 35 0.478946 0.605942 0.12705638 :BAN00036: 36 0.485900 0.632913 0.06766211 :BAN00037: 37 0.561001 0.719112 0.00000000 :BAN00038: 38 0.568343 0.725676 0.00000000 :BAN00039: 39 0.688541 0.842930 0.00000000 :BAN00040: 40 0.754863 0.907375 0.00000000 :BAN00041: 41 0.839337 0.960803 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00810 :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 = 0.60055 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071955 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1987 0.3781 0.0239 0.4472 :VZZ001: EFG INSIDE SPHERE 1 = -8.221451 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036840 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1773 0.0268 2.1247 4.3082 0.0000 1.2788 1.2633 1.1832 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: 0.0893 -0.2718 6.0636 -3.3412 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3693 0.3152 6.1009 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.142481 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803135 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0167 0.0102 0.5301 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0026 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5722 0.3160 0.0572 0.4206 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.277032 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.433830828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2420014063 = 26.1897063348 sum_i Sigma_oo(i)*n(i)/2= 82.018294975 *n/2= 82.0442640436 :EORB -0.705919649218 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325881105 Ry :2S 001: 2S -431.308666612 Ry :2PP001: 2P* -406.201301124 Ry :2P 001: 2P -378.143380249 Ry :3S 001: 3S -90.233056205 Ry :3PP001: 3P* -79.700202367 Ry :3P 001: 3P -74.276774319 Ry :3DD001: 3D* -55.807378439 Ry :3D 001: 3D -54.651371273 Ry :4S 001: 4S -16.878342757 Ry :4PP001: 4P* -13.050251919 Ry :4P 001: 4P -11.920097292 Ry :4DD001: 4D* -5.670360145 Ry :4D 001: 4D -5.478294017 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281025565 Ry :2S 002: 2S -59.205593279 Ry :2PP002: 2P* -50.907768635 Ry :2P 002: 2P -49.990348987 Ry :3S 002: 3S -5.874272755 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.192 0.000 0.000 -456.192 :1S 003: 1S -860.106771680 Ry :2S 003: 2S -108.239497599 Ry :2PP003: 2P* -96.596014704 Ry :2P 003: 2P -93.908734707 Ry :3S 003: 3S -12.996836353 Ry :3PP003: 3P* -9.085808852 Ry :3P 003: 3P -8.716770201 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898438 0.000000 485343.550128 485746.448566 :RTO002: 2 6.071344 0.000000 15302.948861 15309.020204 :RTO003: 3 40.990772 0.000000 36570.161754 36611.152526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2480459 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695601 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697709 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344252 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001662 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011926 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004703 :DIS : CHARGE DISTANCE ( 0.0011926 for atom 2 spin 1) 0.0006984 :BIG check (qbig,qrms,qtot) 0.398D-03 0.576D-03 0.698D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66590 DISTAN 0.0000936 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002965 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.9880 Expected 0.4663 Next 0.3441 All 0.9772 :INFO : Bounds 0.519D-01 0.200D+00 0.291D+00 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 4.805 RED 0.988 PRED 0.466 NEXT 0.344 :INFO : DMIXM and Projections 0.519D-01 0.344D+00 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.122D-03 ANGLE= 88.0 DEGREES :DIRB : |BROYD|= 0.318D-02 |PRATT|= 0.712D-03 ANGLE= 77.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698246 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990187 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.221 0.000 0.000 123.221 partial forces TOTAL FORCE 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 0.000 123.221 partial forces TOTAL FORCE WITH 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 123.221000000 partial forces ------- Ba122.scf0 -------- --------- :ITE659:659. 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 = 0.17816E+00 :EFG001: EFG = -8.24160 *10**21 V / m**2 V20 TOT/SRF= -7.13743 -0.04166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12080 0.00000 0.00000 4.12080 0.00000 0.00000 0.00000 4.12080 0.00000 0.00000 4.12080 0.00000 0.00000 0.00000 -8.24160 0.00000 0.00000 -8.24160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51028E+00 :EFG002: EFG = 1.02405 *10**21 V / m**2 V20 TOT/SRF= 0.88686 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51203 0.00000 0.00000 -0.51203 0.00000 0.00000 0.00000 -0.51203 0.00000 0.00000 -0.51203 0.00000 0.00000 0.00000 1.02405 0.00000 0.00000 1.02405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34719 *10**21 V / m**2 V20 TOT/SRF= -0.30068 -0.00706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17360 0.00000 0.00000 0.17360 0.00000 0.00000 0.00000 0.17360 0.00000 0.00000 0.17360 0.00000 0.00000 0.00000 -0.34719 0.00000 0.00000 -0.34719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.276 0.000 0.000 578.276 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115116E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115116E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045445E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852749E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852749E-03 :DEN : DENSITY INTEGRALS = -12241.299923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51962 -0.77957 -0.74005 v5,v5c,v5x -1.51962 -0.77957 -0.74005 :VZERY:v0,v0c,v0x -1.84204 -1.07964 -0.76240 v5,v5c,v5x -1.84204 -1.07964 -0.76240 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851523 -3.3851523 -3.3801501 -3.3801501 -3.3769144 :EIG00006: -3.3758327 -2.0032007 -2.0031745 -2.0031745 -2.0031647 :EIG00011: -2.0031647 -2.0031383 -2.0023066 -2.0022314 -2.0021795 :EIG00016: -2.0020839 -1.4607427 -0.4017205 -0.3576874 -0.3576874 :EIG00021: -0.3150990 -0.1766577 0.1964971 0.2979986 0.3114309 :EIG00026: 0.3114309 0.3515522 0.3779598 0.3779598 0.4540161 :EIG00031: 0.4578943 0.4967170 0.5172692 0.5172692 0.5406384 :EIG00036: 0.6200367 0.7191118 0.7256650 0.7256650 0.7897423 :EIG00041: 0.8522678 0.8795310 0.9020749 0.9596433 0.9596433 :EIG00046: 0.9784763 1.1287934 1.1332580 1.1332580 1.1677524 :EIG00051: 1.1896135 1.1952879 1.1960648 1.1960648 1.2329274 :EIG00056: 1.2329274 1.2871426 1.4078649 1.4078649 1.4771438 :EIG00061: 1.5351029 1.5642450 1.5783898 1.5905184 1.5905184 :EIG00066: 1.6493087 1.8968818 1.9006777 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303176 0.344866 2.00000000 :BAN00027: 27 0.318496 0.361677 2.00000000 :BAN00028: 28 0.334799 0.394006 2.00000000 :BAN00029: 29 0.367656 0.419848 2.00000000 :BAN00030: 30 0.402299 0.457122 2.00000000 :BAN00031: 31 0.411612 0.496811 2.00000000 :BAN00032: 32 0.425652 0.502767 2.00000000 :BAN00033: 33 0.449459 0.531247 1.94083658 :BAN00034: 34 0.462024 0.531995 1.86452092 :BAN00035: 35 0.478903 0.605931 0.12703970 :BAN00036: 36 0.485872 0.632904 0.06760279 :BAN00037: 37 0.560973 0.719112 0.00000000 :BAN00038: 38 0.568318 0.725665 0.00000000 :BAN00039: 39 0.688551 0.842938 0.00000000 :BAN00040: 40 0.754874 0.907391 0.00000000 :BAN00041: 41 0.839350 0.960817 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00807 :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 = 0.60053 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1986 0.3780 0.0239 0.4472 :VZZ001: EFG INSIDE SPHERE 1 = -8.220761 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037048 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1775 0.0268 2.1247 4.3082 0.0000 1.2790 1.2632 1.1831 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: 0.0893 -0.2718 6.0636 -3.3413 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3693 0.3152 6.1011 0.4390 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.128119 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0167 0.0102 0.5301 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5722 0.3160 0.0571 0.4206 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.276814 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.435446751 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2420014063 = 26.1897063348 sum_i Sigma_oo(i)*n(i)/2= 82.018294975 *n/2= 82.0442640436 :EORB -0.705919649218 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325831951 Ry :2S 001: 2S -431.308616540 Ry :2PP001: 2P* -406.201251426 Ry :2P 001: 2P -378.143330435 Ry :3S 001: 3S -90.233002028 Ry :3PP001: 3P* -79.700148371 Ry :3P 001: 3P -74.276720165 Ry :3DD001: 3D* -55.807324860 Ry :3D 001: 3D -54.651317630 Ry :4S 001: 4S -16.878288256 Ry :4PP001: 4P* -13.050197686 Ry :4P 001: 4P -11.920043307 Ry :4DD001: 4D* -5.670307191 Ry :4D 001: 4D -5.478241186 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281104936 Ry :2S 002: 2S -59.205669974 Ry :2PP002: 2P* -50.907846455 Ry :2P 002: 2P -49.990426693 Ry :3S 002: 3S -5.874314597 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.438 0.000 0.000 -455.438 :1S 003: 1S -860.106915609 Ry :2S 003: 2S -108.239611274 Ry :2PP003: 2P* -96.596134092 Ry :2P 003: 2P -93.908853340 Ry :3S 003: 3S -12.996880351 Ry :3PP003: 3P* -9.085852533 Ry :3P 003: 3P -8.716812725 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894974 0.000000 485343.550285 485746.445259 :RTO002: 2 6.071446 0.000000 15302.949431 15309.020877 :RTO003: 3 40.991207 0.000000 36570.164775 36611.155982 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2477713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0361622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698246 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002644 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014527 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004692 :DIS : CHARGE DISTANCE ( 0.0014527 for atom 2 spin 1) 0.0008217 :BIG check (qbig,qrms,qtot) 0.484D-03 0.688D-03 0.822D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66624 DISTAN 0.0001047 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003425 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 1.1374 Expected 0.3441 Next 0.2992 All 1.1542 :INFO : Bounds 0.449D-01 0.200D+00 0.334D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 4.844 RED 1.137 PRED 0.344 NEXT 0.299 :INFO : DMIXM and Projections 0.449D-01 0.299D+00 :DIRP : |BROYD|= 0.540D-04 |PRATT|= 0.120D-03 ANGLE= 87.0 DEGREES :DIRB : |BROYD|= 0.191D-03 |PRATT|= 0.712D-03 ANGLE= 92.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698199 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344143 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990280 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.838 0.000 0.000 122.838 partial forces TOTAL FORCE 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 0.000 122.838 partial forces TOTAL FORCE WITH 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 122.838000000 partial forces ------- Ba122.scf0 -------- --------- :ITE660:660. 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 = 0.17816E+00 :EFG001: EFG = -8.24016 *10**21 V / m**2 V20 TOT/SRF= -7.13619 -0.04166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12008 0.00000 0.00000 4.12008 0.00000 0.00000 0.00000 4.12008 0.00000 0.00000 4.12008 0.00000 0.00000 0.00000 -8.24016 0.00000 0.00000 -8.24016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51028E+00 :EFG002: EFG = 1.02269 *10**21 V / m**2 V20 TOT/SRF= 0.88567 -0.03012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51134 0.00000 0.00000 -0.51134 0.00000 0.00000 0.00000 -0.51134 0.00000 0.00000 -0.51134 0.00000 0.00000 0.00000 1.02269 0.00000 0.00000 1.02269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34659 *10**21 V / m**2 V20 TOT/SRF= -0.30016 -0.00706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17330 0.00000 0.00000 0.17330 0.00000 0.00000 0.00000 0.17330 0.00000 0.00000 0.17330 0.00000 0.00000 0.00000 -0.34659 0.00000 0.00000 -0.34659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.279 0.000 0.000 578.279 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115132E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115132E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045545E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852848E-03 :DEN : DENSITY INTEGRALS = -12241.300063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51962 -0.77957 -0.74005 v5,v5c,v5x -1.51962 -0.77957 -0.74005 :VZERY:v0,v0c,v0x -1.84204 -1.07964 -0.76240 v5,v5c,v5x -1.84204 -1.07964 -0.76240 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851515 -3.3851515 -3.3801494 -3.3801494 -3.3769093 :EIG00006: -3.3758276 -2.0031979 -2.0031718 -2.0031718 -2.0031618 :EIG00011: -2.0031618 -2.0031353 -2.0023037 -2.0022289 -2.0021768 :EIG00016: -2.0020816 -1.4607450 -0.4017216 -0.3576895 -0.3576895 :EIG00021: -0.3150984 -0.1766516 0.1964989 0.2979993 0.3114330 :EIG00026: 0.3114330 0.3515529 0.3779609 0.3779609 0.4540187 :EIG00031: 0.4578979 0.4967172 0.5172702 0.5172702 0.5406366 :EIG00036: 0.6200359 0.7191071 0.7256569 0.7256569 0.7897421 :EIG00041: 0.8522617 0.8795211 0.9020496 0.9596413 0.9596413 :EIG00046: 0.9784741 1.1287936 1.1332485 1.1332485 1.1677501 :EIG00051: 1.1896102 1.1952846 1.1960625 1.1960625 1.2329175 :EIG00056: 1.2329175 1.2871176 1.4078640 1.4078640 1.4771243 :EIG00061: 1.5350686 1.5642448 1.5782306 1.5904604 1.5904604 :EIG00066: 1.6493024 1.8968810 1.9006568 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303178 0.344867 2.00000000 :BAN00027: 27 0.318498 0.361678 2.00000000 :BAN00028: 28 0.334800 0.394008 2.00000000 :BAN00029: 29 0.367657 0.419849 2.00000000 :BAN00030: 30 0.402300 0.457125 2.00000000 :BAN00031: 31 0.411613 0.496811 2.00000000 :BAN00032: 32 0.425654 0.502767 2.00000000 :BAN00033: 33 0.449461 0.531247 1.94083713 :BAN00034: 34 0.462027 0.531996 1.86451485 :BAN00035: 35 0.478906 0.605929 0.12704039 :BAN00036: 36 0.485874 0.632901 0.06760763 :BAN00037: 37 0.560972 0.719107 0.00000000 :BAN00038: 38 0.568317 0.725657 0.00000000 :BAN00039: 39 0.688549 0.842927 0.00000000 :BAN00040: 40 0.754871 0.907386 0.00000000 :BAN00041: 41 0.839347 0.960814 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00807 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1986 0.3780 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.221318 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1775 0.0268 2.1247 4.3082 0.0000 1.2790 1.2632 1.1831 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: 0.0893 -0.2718 6.0636 -3.3413 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3693 0.3152 6.1011 0.4390 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.129381 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803097 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0167 0.0102 0.5301 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5722 0.3160 0.0571 0.4206 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.276708 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.435321930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2420014063 = 26.1897063348 sum_i Sigma_oo(i)*n(i)/2= 82.018294975 *n/2= 82.0442640436 :EORB -0.705919649218 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325833303 Ry :2S 001: 2S -431.308618293 Ry :2PP001: 2P* -406.201253087 Ry :2P 001: 2P -378.143332127 Ry :3S 001: 3S -90.233004630 Ry :3PP001: 3P* -79.700150934 Ry :3P 001: 3P -74.276722766 Ry :3DD001: 3D* -55.807327348 Ry :3D 001: 3D -54.651320131 Ry :4S 001: 4S -16.878291427 Ry :4PP001: 4P* -13.050200857 Ry :4P 001: 4P -11.920046485 Ry :4DD001: 4D* -5.670310349 Ry :4D 001: 4D -5.478244344 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281110577 Ry :2S 002: 2S -59.205670904 Ry :2PP002: 2P* -50.907847973 Ry :2P 002: 2P -49.990428159 Ry :3S 002: 3S -5.874312331 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.441 0.000 0.000 -455.441 :1S 003: 1S -860.106905749 Ry :2S 003: 2S -108.239603886 Ry :2PP003: 2P* -96.596126256 Ry :2P 003: 2P -93.908845563 Ry :3S 003: 3S -12.996877720 Ry :3PP003: 3P* -9.085849907 Ry :3P 003: 3P -8.716810169 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895124 0.000000 485343.550135 485746.445259 :RTO002: 2 6.071414 0.000000 15302.949508 15309.020922 :RTO003: 3 40.990881 0.000000 36570.164567 36611.155448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2477433 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0361904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557312 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698199 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344143 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014214 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004857 :DIS : CHARGE DISTANCE ( 0.0014214 for atom 2 spin 1) 0.0008148 :BIG check (qbig,qrms,qtot) 0.474D-03 0.677D-03 0.815D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66622 DISTAN 0.0001051 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003340 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.9895 Expected 0.2992 Next 0.2722 All 0.9759 :INFO : Bounds 0.460D-01 0.200D+00 0.367D+00 0.460D-01 :DIRM : MEMORY 8/8 RESCALE 4.888 RED 0.990 PRED 0.299 NEXT 0.272 :INFO : DMIXM and Projections 0.460D-01 0.272D+00 :DIRP : |BROYD|= 0.652D-03 |PRATT|= 0.124D-03 ANGLE= 114.0 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.713D-03 ANGLE= 104.7 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698096 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990245 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.838 0.000 0.000 122.838 partial forces TOTAL FORCE 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 0.000 122.838 partial forces TOTAL FORCE WITH 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 122.838000000 partial forces ------- Ba122.scf0 -------- --------- :ITE661:661. 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 = 0.17814E+00 :EFG001: EFG = -8.24328 *10**21 V / m**2 V20 TOT/SRF= -7.13889 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12164 0.00000 0.00000 4.12164 0.00000 0.00000 0.00000 4.12164 0.00000 0.00000 4.12164 0.00000 0.00000 0.00000 -8.24328 0.00000 0.00000 -8.24328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51030E+00 :EFG002: EFG = 1.01775 *10**21 V / m**2 V20 TOT/SRF= 0.88140 -0.03007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50888 0.00000 0.00000 -0.50888 0.00000 0.00000 0.00000 -0.50888 0.00000 0.00000 -0.50888 0.00000 0.00000 0.00000 1.01775 0.00000 0.00000 1.01775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34276 *10**21 V / m**2 V20 TOT/SRF= -0.29683 -0.00705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17138 0.00000 0.00000 0.17138 0.00000 0.00000 0.00000 0.17138 0.00000 0.00000 0.17138 0.00000 0.00000 0.00000 -0.34276 0.00000 0.00000 -0.34276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.329 0.000 0.000 577.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114948E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114948E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043062E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853259E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853259E-03 :DEN : DENSITY INTEGRALS = -12241.297616 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51964 -0.77959 -0.74004 v5,v5c,v5x -1.51964 -0.77959 -0.74004 :VZERY:v0,v0c,v0x -1.84204 -1.07964 -0.76240 v5,v5c,v5x -1.84204 -1.07964 -0.76240 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4200 E(BOTTOM)= 0.180 E(TOP)= 0.660 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851823 -3.3851823 -3.3801804 -3.3801804 -3.3769208 :EIG00006: -3.3758392 -2.0031908 -2.0031657 -2.0031657 -2.0031559 :EIG00011: -2.0031559 -2.0031284 -2.0022967 -2.0022231 -2.0021696 :EIG00016: -2.0020756 -1.4607632 -0.4017318 -0.3577096 -0.3577096 :EIG00021: -0.3150875 -0.1766506 0.1964953 0.2979918 0.3114303 :EIG00026: 0.3114303 0.3515359 0.3779639 0.3779639 0.4540065 :EIG00031: 0.4578873 0.4966916 0.5172640 0.5172640 0.5406108 :EIG00036: 0.6200207 0.7191073 0.7256589 0.7256589 0.7897470 :EIG00041: 0.8522584 0.8795299 0.9020735 0.9596370 0.9596370 :EIG00046: 0.9784551 1.1287932 1.1332368 1.1332368 1.1677330 :EIG00051: 1.1895990 1.1952697 1.1960503 1.1960503 1.2329273 :EIG00056: 1.2329273 1.2871307 1.4078596 1.4078596 1.4771499 :EIG00061: 1.5350998 1.5642481 1.5783911 1.5905073 1.5905073 :EIG00066: 1.6492961 1.8968872 1.9006825 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303176 0.344871 2.00000000 :BAN00027: 27 0.318494 0.361674 2.00000000 :BAN00028: 28 0.334797 0.394005 2.00000000 :BAN00029: 29 0.367657 0.419833 2.00000000 :BAN00030: 30 0.402295 0.457114 2.00000000 :BAN00031: 31 0.411610 0.496786 2.00000000 :BAN00032: 32 0.425641 0.502759 2.00000000 :BAN00033: 33 0.449448 0.531243 1.94083872 :BAN00034: 34 0.462015 0.531992 1.86449734 :BAN00035: 35 0.478893 0.605919 0.12705083 :BAN00036: 36 0.485859 0.632892 0.06761312 :BAN00037: 37 0.560956 0.719107 0.00000000 :BAN00038: 38 0.568301 0.725659 0.00000000 :BAN00039: 39 0.688537 0.842935 0.00000000 :BAN00040: 40 0.754862 0.907376 0.00000000 :BAN00041: 41 0.839337 0.960810 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00806 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1986 0.3780 0.0239 0.4472 :VZZ001: EFG INSIDE SPHERE 1 = -8.221829 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037147 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1776 0.0268 2.1247 4.3082 0.0000 1.2790 1.2633 1.1832 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: 0.0893 -0.2718 6.0636 -3.3413 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3693 0.3152 6.1012 0.4389 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.135910 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803059 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0167 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5721 0.3160 0.0571 0.4206 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.276625 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.435782030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2420014063 = 26.1897063348 sum_i Sigma_oo(i)*n(i)/2= 82.018294975 *n/2= 82.0442640436 :EORB -0.705919649218 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325867551 Ry :2S 001: 2S -431.308650770 Ry :2PP001: 2P* -406.201286047 Ry :2P 001: 2P -378.143364928 Ry :3S 001: 3S -90.233031900 Ry :3PP001: 3P* -79.700178459 Ry :3P 001: 3P -74.276750016 Ry :3DD001: 3D* -55.807355376 Ry :3D 001: 3D -54.651348063 Ry :4S 001: 4S -16.878312656 Ry :4PP001: 4P* -13.050221944 Ry :4P 001: 4P -11.920067351 Ry :4DD001: 4D* -5.670330884 Ry :4D 001: 4D -5.478264816 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281119478 Ry :2S 002: 2S -59.205708480 Ry :2PP002: 2P* -50.907882564 Ry :2P 002: 2P -49.990463000 Ry :3S 002: 3S -5.874339215 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.876 0.000 0.000 -454.876 :1S 003: 1S -860.106923824 Ry :2S 003: 2S -108.239613148 Ry :2PP003: 2P* -96.596137109 Ry :2P 003: 2P -93.908856207 Ry :3S 003: 3S -12.996871081 Ry :3PP003: 3P* -9.085843341 Ry :3P 003: 3P -8.716803403 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895764 0.000000 485343.551309 485746.447073 :RTO002: 2 6.071353 0.000000 15302.949478 15309.020831 :RTO003: 3 40.990892 0.000000 36570.165555 36611.156447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2476619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362615 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698096 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016249 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005110 :DIS : CHARGE DISTANCE ( 0.0016249 for atom 2 spin 1) 0.0009022 :BIG check (qbig,qrms,qtot) 0.542D-03 0.765D-03 0.902D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66618 DISTAN 0.0001189 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003836 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 1.1402 Expected 0.2722 Next 0.2051 All 1.1482 :INFO : Bounds 0.401D-01 0.200D+00 0.488D+00 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 4.930 RED 1.140 PRED 0.272 NEXT 0.205 :INFO : DMIXM and Projections 0.401D-01 0.205D+00 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.123D-03 ANGLE= 57.2 DEGREES :DIRB : |BROYD|= 0.173D-02 |PRATT|= 0.713D-03 ANGLE= 71.3 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698503 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344118 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990302 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.453 0.000 0.000 122.453 partial forces TOTAL FORCE 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 0.000 122.453 partial forces TOTAL FORCE WITH 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 122.453000000 partial forces ------- Ba122.scf0 -------- --------- :ITE662:662. 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 = 0.17817E+00 :EFG001: EFG = -8.24644 *10**21 V / m**2 V20 TOT/SRF= -7.14163 -0.04166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12322 0.00000 0.00000 4.12322 0.00000 0.00000 0.00000 4.12322 0.00000 0.00000 4.12322 0.00000 0.00000 0.00000 -8.24644 0.00000 0.00000 -8.24644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51027E+00 :EFG002: EFG = 1.02557 *10**21 V / m**2 V20 TOT/SRF= 0.88817 -0.03013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51279 0.00000 0.00000 -0.51279 0.00000 0.00000 0.00000 -0.51279 0.00000 0.00000 -0.51279 0.00000 0.00000 0.00000 1.02557 0.00000 0.00000 1.02557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.35286 *10**21 V / m**2 V20 TOT/SRF= -0.30559 -0.00708 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17643 0.00000 0.00000 0.17643 0.00000 0.00000 0.00000 0.17643 0.00000 0.00000 0.17643 0.00000 0.00000 0.00000 -0.35286 0.00000 0.00000 -0.35286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.401 0.000 0.000 578.401 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115206E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115206E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047631E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047631E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851700E-03 :DEN : DENSITY INTEGRALS = -12241.299071 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77956 -0.77956 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51961 -0.77956 -0.74006 v5,v5c,v5x -1.51961 -0.77956 -0.74006 :VZERY:v0,v0c,v0x -1.84203 -1.07964 -0.76240 v5,v5c,v5x -1.84203 -1.07964 -0.76240 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851516 -3.3851516 -3.3801494 -3.3801494 -3.3769048 :EIG00006: -3.3758231 -2.0032265 -2.0031983 -2.0031983 -2.0031882 :EIG00011: -2.0031882 -2.0031639 -2.0023323 -2.0022546 -2.0022054 :EIG00016: -2.0021073 -1.4607299 -0.4017132 -0.3576751 -0.3576751 :EIG00021: -0.3151043 -0.1766560 0.1964982 0.2979966 0.3114317 :EIG00026: 0.3114317 0.3515509 0.3779576 0.3779576 0.4540210 :EIG00031: 0.4578993 0.4967152 0.5172708 0.5172708 0.5406358 :EIG00036: 0.6200416 0.7191053 0.7256554 0.7256554 0.7897407 :EIG00041: 0.8522657 0.8795219 0.9020478 0.9596454 0.9596454 :EIG00046: 0.9784847 1.1287945 1.1332623 1.1332623 1.1677642 :EIG00051: 1.1896221 1.1952983 1.1960753 1.1960753 1.2329153 :EIG00056: 1.2329153 1.2871208 1.4078699 1.4078699 1.4771234 :EIG00061: 1.5350717 1.5642454 1.5782281 1.5904680 1.5904680 :EIG00066: 1.6493101 1.8968821 1.9006570 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303177 0.344864 2.00000000 :BAN00027: 27 0.318496 0.361674 2.00000000 :BAN00028: 28 0.334797 0.394008 2.00000000 :BAN00029: 29 0.367654 0.419848 2.00000000 :BAN00030: 30 0.402299 0.457127 2.00000000 :BAN00031: 31 0.411613 0.496809 2.00000000 :BAN00032: 32 0.425654 0.502769 2.00000000 :BAN00033: 33 0.449462 0.531247 1.94083605 :BAN00034: 34 0.462029 0.531996 1.86450939 :BAN00035: 35 0.478908 0.605931 0.12704007 :BAN00036: 36 0.485874 0.632902 0.06761449 :BAN00037: 37 0.560972 0.719105 0.00000000 :BAN00038: 38 0.568317 0.725655 0.00000000 :BAN00039: 39 0.688554 0.842929 0.00000000 :BAN00040: 40 0.754875 0.907391 0.00000000 :BAN00041: 41 0.839352 0.960818 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00807 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1986 0.3780 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.221057 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037063 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1775 0.0268 2.1247 4.3082 0.0000 1.2790 1.2632 1.1831 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: 0.0893 -0.2718 6.0636 -3.3413 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3693 0.3152 6.1011 0.4390 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.130623 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803125 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0167 0.0102 0.5301 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5722 0.3160 0.0571 0.4206 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.276352 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.435792398 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2420014063 = 26.1897063348 sum_i Sigma_oo(i)*n(i)/2= 82.018294975 *n/2= 82.0442640436 :EORB -0.705919649218 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325816086 Ry :2S 001: 2S -431.308599954 Ry :2PP001: 2P* -406.201234972 Ry :2P 001: 2P -378.143313933 Ry :3S 001: 3S -90.232984551 Ry :3PP001: 3P* -79.700130932 Ry :3P 001: 3P -74.276702702 Ry :3DD001: 3D* -55.807307482 Ry :3D 001: 3D -54.651300240 Ry :4S 001: 4S -16.878271214 Ry :4PP001: 4P* -13.050180687 Ry :4P 001: 4P -11.920026354 Ry :4DD001: 4D* -5.670290400 Ry :4D 001: 4D -5.478224417 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.281097229 Ry :2S 002: 2S -59.205660799 Ry :2PP002: 2P* -50.907837350 Ry :2P 002: 2P -49.990417585 Ry :3S 002: 3S -5.874310521 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.518 0.000 0.000 -455.518 :1S 003: 1S -860.106974091 Ry :2S 003: 2S -108.239659766 Ry :2PP003: 2P* -96.596184424 Ry :2P 003: 2P -93.908903428 Ry :3S 003: 3S -12.996906518 Ry :3PP003: 3P* -9.085878517 Ry :3P 003: 3P -8.716838315 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894017 0.000000 485343.550365 485746.444382 :RTO002: 2 6.071416 0.000000 15302.949456 15309.020872 :RTO003: 3 40.991153 0.000000 36570.165498 36611.156651 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2477367 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694437 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0361770 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698503 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344118 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028014 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002996 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014033 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004559 :DIS : CHARGE DISTANCE ( 0.0014033 for atom 2 spin 1) 0.0008036 :BIG check (qbig,qrms,qtot) 0.468D-03 0.667D-03 0.804D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66638 DISTAN 0.0000997 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003281 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.8469 Expected 0.2051 Next 0.1371 All 0.8547 :INFO : Bounds 0.469D-01 0.200D+00 0.729D+00 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.974 RED 0.847 PRED 0.205 NEXT 0.137 :INFO : DMIXM and Projections 0.469D-01 0.137D+00 :DIRP : |BROYD|= 0.910D-03 |PRATT|= 0.122D-03 ANGLE= 76.4 DEGREES :DIRB : |BROYD|= 0.229D-02 |PRATT|= 0.713D-03 ANGLE= 88.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698632 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343971 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028087 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990243 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.883 0.000 0.000 122.883 partial forces TOTAL FORCE 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 0.000 122.883 partial forces TOTAL FORCE WITH 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 122.883000000 partial forces ------- Ba122.scf0 -------- --------- :ITE663:663. 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 = 0.17813E+00 :EFG001: EFG = -8.27654 *10**21 V / m**2 V20 TOT/SRF= -7.16769 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13827 0.00000 0.00000 4.13827 0.00000 0.00000 0.00000 4.13827 0.00000 0.00000 4.13827 0.00000 0.00000 0.00000 -8.27654 0.00000 0.00000 -8.27654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.03599 *10**21 V / m**2 V20 TOT/SRF= 0.89720 -0.03008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51800 0.00000 0.00000 -0.51800 0.00000 0.00000 0.00000 -0.51800 0.00000 0.00000 -0.51800 0.00000 0.00000 0.00000 1.03599 0.00000 0.00000 1.03599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29700E+00 :EFG003: EFG = -0.35623 *10**21 V / m**2 V20 TOT/SRF= -0.30850 -0.00711 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17811 0.00000 0.00000 0.17811 0.00000 0.00000 0.00000 0.17811 0.00000 0.00000 0.17811 0.00000 0.00000 0.00000 -0.35623 0.00000 0.00000 -0.35623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.462 0.000 0.000 577.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114606E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046433E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850582E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850582E-03 :DEN : DENSITY INTEGRALS = -12241.299008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77962 -0.77962 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51967 -0.77962 -0.74005 v5,v5c,v5x -1.51967 -0.77962 -0.74005 :VZERY:v0,v0c,v0x -1.84203 -1.07964 -0.76240 v5,v5c,v5x -1.84203 -1.07964 -0.76240 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851268 -3.3851268 -3.3801246 -3.3801246 -3.3768962 :EIG00006: -3.3758146 -2.0032080 -2.0031779 -2.0031779 -2.0031679 :EIG00011: -2.0031679 -2.0031453 -2.0023140 -2.0022334 -2.0021871 :EIG00016: -2.0020861 -1.4607678 -0.4017350 -0.3577165 -0.3577165 :EIG00021: -0.3150795 -0.1766396 0.1965026 0.2980218 0.3114516 :EIG00026: 0.3114516 0.3515827 0.3779785 0.3779785 0.4540226 :EIG00031: 0.4579097 0.4967439 0.5172885 0.5172885 0.5406643 :EIG00036: 0.6200090 0.7191147 0.7256597 0.7256597 0.7897505 :EIG00041: 0.8522505 0.8795282 0.9020738 0.9596368 0.9596368 :EIG00046: 0.9784459 1.1287945 1.1332240 1.1332240 1.1677270 :EIG00051: 1.1895977 1.1952652 1.1960492 1.1960492 1.2329210 :EIG00056: 1.2329210 1.2871090 1.4078655 1.4078655 1.4771375 :EIG00061: 1.5350734 1.5642519 1.5782508 1.5904535 1.5904535 :EIG00066: 1.6492948 1.8968919 1.9006701 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303196 0.344877 2.00000000 :BAN00027: 27 0.318517 0.361694 2.00000000 :BAN00028: 28 0.334821 0.394033 2.00000000 :BAN00029: 29 0.367675 0.419875 2.00000000 :BAN00030: 30 0.402322 0.457139 2.00000000 :BAN00031: 31 0.411640 0.496838 2.00000000 :BAN00032: 32 0.425668 0.502766 2.00000000 :BAN00033: 33 0.449478 0.531267 1.94080277 :BAN00034: 34 0.462043 0.532016 1.86453806 :BAN00035: 35 0.478926 0.605925 0.12704991 :BAN00036: 36 0.485892 0.632899 0.06760925 :BAN00037: 37 0.560991 0.719115 0.00000000 :BAN00038: 38 0.568337 0.725660 0.00000000 :BAN00039: 39 0.688529 0.842932 0.00000000 :BAN00040: 40 0.754858 0.907365 0.00000000 :BAN00041: 41 0.839330 0.960806 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00809 :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 = 0.60054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1987 0.3780 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.222822 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036919 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1774 0.0268 2.1247 4.3082 0.0000 1.2790 1.2631 1.1831 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: 0.0893 -0.2718 6.0636 -3.3412 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3693 0.3152 6.1010 0.4390 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.125852 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0167 0.0102 0.5301 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5722 0.3160 0.0571 0.4206 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.275922 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.434917360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2420014063 = 26.1897063348 sum_i Sigma_oo(i)*n(i)/2= 82.018294975 *n/2= 82.0442640436 :EORB -0.705919649218 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325913952 Ry :2S 001: 2S -431.308688213 Ry :2PP001: 2P* -406.201325332 Ry :2P 001: 2P -378.143403574 Ry :3S 001: 3S -90.233053597 Ry :3PP001: 3P* -79.700200907 Ry :3P 001: 3P -74.276771730 Ry :3DD001: 3D* -55.807379132 Ry :3D 001: 3D -54.651371555 Ry :4S 001: 4S -16.878320927 Ry :4PP001: 4P* -13.050229838 Ry :4P 001: 4P -11.920074699 Ry :4DD001: 4D* -5.670337248 Ry :4D 001: 4D -5.478271017 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280928579 Ry :2S 002: 2S -59.205579701 Ry :2PP002: 2P* -50.907745200 Ry :2P 002: 2P -49.990326411 Ry :3S 002: 3S -5.874292401 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.031 0.000 0.000 -455.031 :1S 003: 1S -860.107008297 Ry :2S 003: 2S -108.239671105 Ry :2PP003: 2P* -96.596199702 Ry :2P 003: 2P -93.908918190 Ry :3S 003: 3S -12.996886212 Ry :3PP003: 3P* -9.085858524 Ry :3P 003: 3P -8.716818037 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895955 0.000000 485343.554869 485746.450825 :RTO002: 2 6.071242 0.000000 15302.947974 15309.019216 :RTO003: 3 40.990714 0.000000 36570.167217 36611.157932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360336 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698632 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343971 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013775 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004449 :DIS : CHARGE DISTANCE ( 0.0013775 for atom 2 spin 1) 0.0007790 :BIG check (qbig,qrms,qtot) 0.459D-03 0.652D-03 0.779D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66645 DISTAN 0.0000960 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003127 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 0.9579 Expected 0.1371 Next 0.1477 All 0.9535 :INFO : Bounds 0.492D-01 0.200D+00 0.677D+00 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 5.019 RED 0.958 PRED 0.137 NEXT 0.148 :INFO : DMIXM and Projections 0.492D-01 0.148D+00 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.124D-03 ANGLE= 95.8 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.713D-03 ANGLE= 96.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698629 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990211 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.431 0.000 0.000 122.431 partial forces TOTAL FORCE 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 0.000 122.431 partial forces TOTAL FORCE WITH 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 122.431000000 partial forces ------- Ba122.scf0 -------- --------- :ITE664:664. 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 = 0.17813E+00 :EFG001: EFG = -8.27813 *10**21 V / m**2 V20 TOT/SRF= -7.16907 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13906 0.00000 0.00000 4.13906 0.00000 0.00000 0.00000 4.13906 0.00000 0.00000 4.13906 0.00000 0.00000 0.00000 -8.27813 0.00000 0.00000 -8.27813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.03627 *10**21 V / m**2 V20 TOT/SRF= 0.89744 -0.03008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51813 0.00000 0.00000 -0.51813 0.00000 0.00000 0.00000 -0.51813 0.00000 0.00000 -0.51813 0.00000 0.00000 0.00000 1.03627 0.00000 0.00000 1.03627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29700E+00 :EFG003: EFG = -0.35694 *10**21 V / m**2 V20 TOT/SRF= -0.30912 -0.00711 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17847 0.00000 0.00000 0.17847 0.00000 0.00000 0.00000 0.17847 0.00000 0.00000 0.17847 0.00000 0.00000 0.00000 -0.35694 0.00000 0.00000 -0.35694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.495 0.000 0.000 577.495 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114643E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850465E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850465E-03 :DEN : DENSITY INTEGRALS = -12241.299197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77962 -0.77962 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51968 -0.77962 -0.74005 v5,v5c,v5x -1.51968 -0.77962 -0.74005 :VZERY:v0,v0c,v0x -1.84203 -1.07963 -0.76240 v5,v5c,v5x -1.84203 -1.07963 -0.76240 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851293 -3.3851293 -3.3801272 -3.3801272 -3.3768976 :EIG00006: -3.3758159 -2.0032007 -2.0031705 -2.0031705 -2.0031604 :EIG00011: -2.0031604 -2.0031380 -2.0023067 -2.0022259 -2.0021798 :EIG00016: -2.0020785 -1.4607696 -0.4017359 -0.3577181 -0.3577181 :EIG00021: -0.3150779 -0.1766381 0.1965029 0.2980211 0.3114515 :EIG00026: 0.3114515 0.3515806 0.3779790 0.3779790 0.4540220 :EIG00031: 0.4579088 0.4967416 0.5172878 0.5172878 0.5406617 :EIG00036: 0.6200083 0.7191156 0.7256601 0.7256601 0.7897512 :EIG00041: 0.8522500 0.8795282 0.9020735 0.9596361 0.9596361 :EIG00046: 0.9784451 1.1287950 1.1332224 1.1332224 1.1677252 :EIG00051: 1.1895960 1.1952637 1.1960475 1.1960475 1.2329215 :EIG00056: 1.2329215 1.2871097 1.4078647 1.4078647 1.4771379 :EIG00061: 1.5350732 1.5642522 1.5782509 1.5904525 1.5904525 :EIG00066: 1.6492940 1.8968925 1.9006703 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303196 0.344878 2.00000000 :BAN00027: 27 0.318516 0.361694 2.00000000 :BAN00028: 28 0.334821 0.394032 2.00000000 :BAN00029: 29 0.367675 0.419873 2.00000000 :BAN00030: 30 0.402321 0.457138 2.00000000 :BAN00031: 31 0.411639 0.496836 2.00000000 :BAN00032: 32 0.425667 0.502766 2.00000000 :BAN00033: 33 0.449477 0.531266 1.94080551 :BAN00034: 34 0.462042 0.532015 1.86453571 :BAN00035: 35 0.478925 0.605925 0.12705004 :BAN00036: 36 0.485891 0.632899 0.06760874 :BAN00037: 37 0.560990 0.719116 0.00000000 :BAN00038: 38 0.568336 0.725660 0.00000000 :BAN00039: 39 0.688528 0.842932 0.00000000 :BAN00040: 40 0.754857 0.907364 0.00000000 :BAN00041: 41 0.839329 0.960806 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00809 :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 = 0.60054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1987 0.3780 0.0239 0.4472 :VZZ001: EFG INSIDE SPHERE 1 = -8.222788 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1774 0.0268 2.1247 4.3082 0.0000 1.2790 1.2631 1.1831 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: 0.0893 -0.2718 6.0636 -3.3412 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3693 0.3152 6.1010 0.4390 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.126202 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803108 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0167 0.0102 0.5301 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5722 0.3160 0.0571 0.4206 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.275791 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.434813746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2420014063 = 26.1897063348 sum_i Sigma_oo(i)*n(i)/2= 82.018294975 *n/2= 82.0442640436 :EORB -0.705919649218 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325920811 Ry :2S 001: 2S -431.308694434 Ry :2PP001: 2P* -406.201331682 Ry :2P 001: 2P -378.143409878 Ry :3S 001: 3S -90.233058680 Ry :3PP001: 3P* -79.700206047 Ry :3P 001: 3P -74.276776810 Ry :3DD001: 3D* -55.807384368 Ry :3D 001: 3D -54.651376770 Ry :4S 001: 4S -16.878324596 Ry :4PP001: 4P* -13.050233445 Ry :4P 001: 4P -11.920078227 Ry :4DD001: 4D* -5.670340592 Ry :4D 001: 4D -5.478274334 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280930452 Ry :2S 002: 2S -59.205582007 Ry :2PP002: 2P* -50.907747459 Ry :2P 002: 2P -49.990328674 Ry :3S 002: 3S -5.874294647 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.053 0.000 0.000 -455.053 :1S 003: 1S -860.106996192 Ry :2S 003: 2S -108.239659883 Ry :2PP003: 2P* -96.596188300 Ry :2P 003: 2P -93.908906812 Ry :3S 003: 3S -12.996878413 Ry :3PP003: 3P* -9.085850786 Ry :3P 003: 3P -8.716810379 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896087 0.000000 485343.555194 485746.451281 :RTO002: 2 6.071249 0.000000 15302.948002 15309.019250 :RTO003: 3 40.990622 0.000000 36570.167125 36611.157747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479347 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360518 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022996 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698629 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013959 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004586 :DIS : CHARGE DISTANCE ( 0.0013959 for atom 2 spin 1) 0.0007919 :BIG check (qbig,qrms,qtot) 0.465D-03 0.662D-03 0.792D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66646 DISTAN 0.0000975 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003170 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 1.0147 Expected 0.1477 Next 0.1400 All 1.0138 :INFO : Bounds 0.485D-01 0.200D+00 0.714D+00 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 5.070 RED 1.015 PRED 0.148 NEXT 0.140 :INFO : DMIXM and Projections 0.485D-01 0.140D+00 :DIRP : |BROYD|= 0.304D-03 |PRATT|= 0.126D-03 ANGLE= 80.0 DEGREES :DIRB : |BROYD|= 0.447D-03 |PRATT|= 0.713D-03 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557311 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698640 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344027 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990215 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.442 0.000 0.000 122.442 partial forces TOTAL FORCE 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 0.000 122.442 partial forces TOTAL FORCE WITH 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 122.442000000 partial forces ------- Ba122.scf0 -------- --------- :ITE665:665. 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 = 0.17813E+00 :EFG001: EFG = -8.27553 *10**21 V / m**2 V20 TOT/SRF= -7.16682 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13776 0.00000 0.00000 4.13776 0.00000 0.00000 0.00000 4.13776 0.00000 0.00000 4.13776 0.00000 0.00000 0.00000 -8.27553 0.00000 0.00000 -8.27553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 1.03633 *10**21 V / m**2 V20 TOT/SRF= 0.89749 -0.03007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51817 0.00000 0.00000 -0.51817 0.00000 0.00000 0.00000 -0.51817 0.00000 0.00000 -0.51817 0.00000 0.00000 0.00000 1.03633 0.00000 0.00000 1.03633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.35520 *10**21 V / m**2 V20 TOT/SRF= -0.30761 -0.00711 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17760 0.00000 0.00000 0.17760 0.00000 0.00000 0.00000 0.17760 0.00000 0.00000 0.17760 0.00000 0.00000 0.00000 -0.35520 0.00000 0.00000 -0.35520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.391 0.000 0.000 577.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114509E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114509E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045982E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850721E-03 :DEN : DENSITY INTEGRALS = -12241.298848 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77962 -0.77962 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51967 -0.77962 -0.74005 v5,v5c,v5x -1.51967 -0.77962 -0.74005 :VZERY:v0,v0c,v0x -1.84204 -1.07964 -0.76240 v5,v5c,v5x -1.84204 -1.07964 -0.76240 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3875 E(BOTTOM)= -3.423 E(TOP)= -3.352 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851182 -3.3851182 -3.3801160 -3.3801160 -3.3768915 :EIG00006: -3.3758099 -2.0032190 -2.0031891 -2.0031891 -2.0031791 :EIG00011: -2.0031791 -2.0031564 -2.0023251 -2.0022448 -2.0021982 :EIG00016: -2.0020974 -1.4607671 -0.4017350 -0.3577162 -0.3577162 :EIG00021: -0.3150809 -0.1766414 0.1965025 0.2980255 0.3114540 :EIG00026: 0.3114540 0.3515900 0.3779794 0.3779794 0.4540253 :EIG00031: 0.4579135 0.4967518 0.5172920 0.5172920 0.5406729 :EIG00036: 0.6200083 0.7191142 0.7256600 0.7256600 0.7897496 :EIG00041: 0.8522506 0.8795290 0.9020764 0.9596374 0.9596374 :EIG00046: 0.9784452 1.1287938 1.1332246 1.1332246 1.1677279 :EIG00051: 1.1895992 1.1952658 1.1960504 1.1960504 1.2329207 :EIG00056: 1.2329207 1.2871075 1.4078665 1.4078665 1.4771375 :EIG00061: 1.5350740 1.5642516 1.5782525 1.5904545 1.5904545 :EIG00066: 1.6492955 1.8968912 1.9006704 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303198 0.344877 2.00000000 :BAN00027: 27 0.318519 0.361696 2.00000000 :BAN00028: 28 0.334824 0.394037 2.00000000 :BAN00029: 29 0.367677 0.419881 2.00000000 :BAN00030: 30 0.402326 0.457143 2.00000000 :BAN00031: 31 0.411644 0.496846 2.00000000 :BAN00032: 32 0.425671 0.502767 2.00000000 :BAN00033: 33 0.449483 0.531270 1.94079503 :BAN00034: 34 0.462048 0.532019 1.86454424 :BAN00035: 35 0.478931 0.605927 0.12705027 :BAN00036: 36 0.485897 0.632900 0.06761046 :BAN00037: 37 0.560997 0.719114 0.00000000 :BAN00038: 38 0.568344 0.725660 0.00000000 :BAN00039: 39 0.688529 0.842933 0.00000000 :BAN00040: 40 0.754858 0.907366 0.00000000 :BAN00041: 41 0.839330 0.960805 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00809 :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 = 0.60054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071928 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1987 0.3780 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.222953 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1773 0.0268 2.1247 4.3082 0.0000 1.2790 1.2631 1.1831 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: 0.0893 -0.2718 6.0636 -3.3412 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3693 0.3152 6.1010 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.124759 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803144 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0167 0.0102 0.5301 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5722 0.3160 0.0571 0.4207 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.276154 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.434982212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2420014063 = 26.1897063348 sum_i Sigma_oo(i)*n(i)/2= 82.018294975 *n/2= 82.0442640436 :EORB -0.705919649218 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325908126 Ry :2S 001: 2S -431.308682920 Ry :2PP001: 2P* -406.201319937 Ry :2P 001: 2P -378.143398215 Ry :3S 001: 3S -90.233049221 Ry :3PP001: 3P* -79.700196485 Ry :3P 001: 3P -74.276767358 Ry :3DD001: 3D* -55.807374633 Ry :3D 001: 3D -54.651367073 Ry :4S 001: 4S -16.878317909 Ry :4PP001: 4P* -13.050226892 Ry :4P 001: 4P -11.920071840 Ry :4DD001: 4D* -5.670334602 Ry :4D 001: 4D -5.478268402 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280912736 Ry :2S 002: 2S -59.205567297 Ry :2PP002: 2P* -50.907732313 Ry :2P 002: 2P -49.990313568 Ry :3S 002: 3S -5.874284914 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.991 0.000 0.000 -454.991 :1S 003: 1S -860.107028731 Ry :2S 003: 2S -108.239689286 Ry :2PP003: 2P* -96.596218311 Ry :2P 003: 2P -93.908936741 Ry :3S 003: 3S -12.996897999 Ry :3PP003: 3P* -9.085870227 Ry :3P 003: 3P -8.716829606 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895896 0.000000 485343.554565 485746.450462 :RTO002: 2 6.071219 0.000000 15302.947827 15309.019046 :RTO003: 3 40.990856 0.000000 36570.167409 36611.158265 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2480034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023356 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557311 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698640 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344027 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013296 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004172 :DIS : CHARGE DISTANCE ( 0.0013296 for atom 2 spin 1) 0.0007479 :BIG check (qbig,qrms,qtot) 0.443D-03 0.628D-03 0.748D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0000935 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003011 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.530D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 0.9545 Expected 0.1400 Next 0.3817 All 0.9500 :INFO : Bounds 0.511D-01 0.200D+00 0.262D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 5.301 RED 0.954 PRED 0.140 NEXT 0.382 :INFO : DMIXM and Projections 0.511D-01 0.382D+00 :DIRP : |BROYD|= 0.939D-03 |PRATT|= 0.133D-03 ANGLE= 65.6 DEGREES :DIRB : |BROYD|= 0.326D-02 |PRATT|= 0.714D-03 ANGLE= 62.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556525 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698690 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345127 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027266 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990199 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.400 0.000 0.000 122.400 partial forces TOTAL FORCE 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 0.000 122.400 partial forces TOTAL FORCE WITH 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 122.400000000 partial forces ------- Ba122.scf0 -------- --------- :ITE666:666. 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 = 0.17812E+00 :EFG001: EFG = -8.26616 *10**21 V / m**2 V20 TOT/SRF= -7.15870 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13308 0.00000 0.00000 4.13308 0.00000 0.00000 0.00000 4.13308 0.00000 0.00000 4.13308 0.00000 0.00000 0.00000 -8.26616 0.00000 0.00000 -8.26616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.05791 *10**21 V / m**2 V20 TOT/SRF= 0.91618 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52896 0.00000 0.00000 -0.52896 0.00000 0.00000 0.00000 -0.52896 0.00000 0.00000 -0.52896 0.00000 0.00000 0.00000 1.05791 0.00000 0.00000 1.05791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34644 *10**21 V / m**2 V20 TOT/SRF= -0.30003 -0.00711 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17322 0.00000 0.00000 0.17322 0.00000 0.00000 0.00000 0.17322 0.00000 0.00000 0.17322 0.00000 0.00000 0.00000 -0.34644 0.00000 0.00000 -0.34644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.736 0.000 0.000 577.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114070E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114070E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046511E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046511E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852166E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852166E-03 :DEN : DENSITY INTEGRALS = -12241.304936 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77962 -0.77962 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51967 -0.77962 -0.74006 v5,v5c,v5x -1.51967 -0.77962 -0.74006 :VZERY:v0,v0c,v0x -1.84204 -1.07963 -0.76241 v5,v5c,v5x -1.84204 -1.07963 -0.76241 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848923 -3.3848923 -3.3798898 -3.3798898 -3.3767716 :EIG00006: -3.3756899 -2.0032965 -2.0032681 -2.0032681 -2.0032581 :EIG00011: -2.0032581 -2.0032339 -2.0024027 -2.0023244 -2.0022758 :EIG00016: -2.0021771 -1.4607742 -0.4017477 -0.3577233 -0.3577233 :EIG00021: -0.3150907 -0.1766556 0.1965169 0.2981225 0.3115259 :EIG00026: 0.3115259 0.3517680 0.3780188 0.3780188 0.4541054 :EIG00031: 0.4580178 0.4969611 0.5173858 0.5173858 0.5408933 :EIG00036: 0.6199981 0.7191365 0.7257002 0.7257002 0.7897390 :EIG00041: 0.8522547 0.8795574 0.9021443 0.9596433 0.9596433 :EIG00046: 0.9784353 1.1287939 1.1332219 1.1332219 1.1677204 :EIG00051: 1.1896081 1.1952563 1.1960480 1.1960480 1.2329281 :EIG00056: 1.2329281 1.2871068 1.4078757 1.4078757 1.4771369 :EIG00061: 1.5350798 1.5642424 1.5782990 1.5904665 1.5904665 :EIG00066: 1.6493064 1.8968799 1.9006747 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303266 0.344879 2.00000000 :BAN00027: 27 0.318594 0.361759 2.00000000 :BAN00028: 28 0.334908 0.394129 2.00000000 :BAN00029: 29 0.367734 0.420043 2.00000000 :BAN00030: 30 0.402422 0.457253 2.00000000 :BAN00031: 31 0.411746 0.497056 2.00000000 :BAN00032: 32 0.425773 0.502794 2.00000000 :BAN00033: 33 0.449635 0.531359 1.94065200 :BAN00034: 34 0.462167 0.532107 1.86467824 :BAN00035: 35 0.479068 0.605974 0.12704694 :BAN00036: 36 0.486026 0.632949 0.06762283 :BAN00037: 37 0.561156 0.719137 0.00000000 :BAN00038: 38 0.568504 0.725700 0.00000000 :BAN00039: 39 0.688533 0.842953 0.00000000 :BAN00040: 40 0.754867 0.907373 0.00000000 :BAN00041: 41 0.839331 0.960800 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00820 :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 = 0.60067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1988 0.3782 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.222860 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035649 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4329 6.1761 0.0268 2.1247 4.3082 0.0000 1.2790 1.2624 1.1827 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: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3693 0.3153 6.0997 0.4391 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.093504 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803559 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5726 0.3161 0.0572 0.4208 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.279914 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.432240822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2420014063 = 26.1897063348 sum_i Sigma_oo(i)*n(i)/2= 82.018294975 *n/2= 82.0442640436 :EORB -0.705919649218 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325886114 Ry :2S 001: 2S -431.308663644 Ry :2PP001: 2P* -406.201300025 Ry :2P 001: 2P -378.143378520 Ry :3S 001: 3S -90.233036738 Ry :3PP001: 3P* -79.700183656 Ry :3P 001: 3P -74.276754914 Ry :3DD001: 3D* -55.807361155 Ry :3D 001: 3D -54.651353724 Ry :4S 001: 4S -16.878314955 Ry :4PP001: 4P* -13.050224304 Ry :4P 001: 4P -11.920069728 Ry :4DD001: 4D* -5.670333513 Ry :4D 001: 4D -5.478267470 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280635756 Ry :2S 002: 2S -59.205279921 Ry :2PP002: 2P* -50.907444417 Ry :2P 002: 2P -49.990025752 Ry :3S 002: 3S -5.874085447 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.241 0.000 0.000 -455.241 :1S 003: 1S -860.107134406 Ry :2S 003: 2S -108.239790861 Ry :2PP003: 2P* -96.596320687 Ry :2P 003: 2P -93.909039007 Ry :3S 003: 3S -12.996980280 Ry :3PP003: 3P* -9.085951928 Ry :3P 003: 3P -8.716910752 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898168 0.000000 485343.552675 485746.450844 :RTO002: 2 6.070948 0.000000 15302.945974 15309.016922 :RTO003: 3 40.992346 0.000000 36570.167197 36611.159544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494279 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347633 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698690 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345127 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027266 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002206 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0002206 for atom 2 spin 1) 0.0001214 :BIG check (qbig,qrms,qtot) 0.735D-04 0.106D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66640 DISTAN 0.0000710 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000864 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 0.5740 Expected 0.3817 Next 0.8208 All 0.3112 :INFO : Bounds 0.102D+00 0.200D+00 0.122D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.871 RED 0.574 PRED 0.382 NEXT 0.821 :INFO : DMIXM and Projections 0.102D+00 0.821D+00 :DIRP : |BROYD|= 0.444D-03 |PRATT|= 0.186D-03 ANGLE= 52.8 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.443D-03 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345271 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989933 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.495 0.000 0.000 122.495 partial forces TOTAL FORCE 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 0.000 122.495 partial forces TOTAL FORCE WITH 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 122.495000000 partial forces ------- Ba122.scf0 -------- --------- :ITE667:667. 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 = 0.17808E+00 :EFG001: EFG = -8.28165 *10**21 V / m**2 V20 TOT/SRF= -7.17212 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14083 0.00000 0.00000 4.14083 0.00000 0.00000 0.00000 4.14083 0.00000 0.00000 4.14083 0.00000 0.00000 0.00000 -8.28165 0.00000 0.00000 -8.28165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.05903 *10**21 V / m**2 V20 TOT/SRF= 0.91715 -0.02995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52951 0.00000 0.00000 -0.52951 0.00000 0.00000 0.00000 -0.52951 0.00000 0.00000 -0.52951 0.00000 0.00000 0.00000 1.05903 0.00000 0.00000 1.05903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.33785 *10**21 V / m**2 V20 TOT/SRF= -0.29259 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16893 0.00000 0.00000 0.16893 0.00000 0.00000 0.00000 0.16893 0.00000 0.00000 0.16893 0.00000 0.00000 0.00000 -0.33785 0.00000 0.00000 -0.33785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.565 0.000 0.000 576.565 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113837E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113837E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044789E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852944E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852944E-03 :DEN : DENSITY INTEGRALS = -12241.304954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51973 -0.77968 -0.74005 v5,v5c,v5x -1.51973 -0.77968 -0.74005 :VZERY:v0,v0c,v0x -1.84204 -1.07964 -0.76241 v5,v5c,v5x -1.84204 -1.07964 -0.76241 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848710 -3.3848710 -3.3798685 -3.3798685 -3.3767469 :EIG00006: -3.3756652 -2.0032595 -2.0032335 -2.0032335 -2.0032235 :EIG00011: -2.0032235 -2.0031969 -2.0023658 -2.0022905 -2.0022389 :EIG00016: -2.0021431 -1.4608225 -0.4017759 -0.3577733 -0.3577733 :EIG00021: -0.3150650 -0.1766388 0.1965203 0.2981438 0.3115507 :EIG00026: 0.3115507 0.3517949 0.3780433 0.3780433 0.4541135 :EIG00031: 0.4580378 0.4969851 0.5174078 0.5174078 0.5409152 :EIG00036: 0.6199632 0.7191434 0.7257084 0.7257084 0.7897482 :EIG00041: 0.8522371 0.8795656 0.9021674 0.9596307 0.9596307 :EIG00046: 0.9783907 1.1287963 1.1331739 1.1331739 1.1676726 :EIG00051: 1.1895749 1.1952120 1.1960113 1.1960113 1.2329337 :EIG00056: 1.2329337 1.2870911 1.4078639 1.4078639 1.4771488 :EIG00061: 1.5350757 1.5642463 1.5783201 1.5904451 1.5904451 :EIG00066: 1.6492839 1.8968892 1.9006854 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303290 0.344893 2.00000000 :BAN00027: 27 0.318617 0.361778 2.00000000 :BAN00028: 28 0.334934 0.394156 2.00000000 :BAN00029: 29 0.367757 0.420069 2.00000000 :BAN00030: 30 0.402446 0.457274 2.00000000 :BAN00031: 31 0.411774 0.497080 2.00000000 :BAN00032: 32 0.425790 0.502790 2.00000000 :BAN00033: 33 0.449660 0.531382 1.94061802 :BAN00034: 34 0.462189 0.532131 1.86467895 :BAN00035: 35 0.479093 0.605969 0.12706053 :BAN00036: 36 0.486045 0.632946 0.06763646 :BAN00037: 37 0.561176 0.719143 0.00000000 :BAN00038: 38 0.568525 0.725708 0.00000000 :BAN00039: 39 0.688505 0.842955 0.00000000 :BAN00040: 40 0.754846 0.907343 0.00000000 :BAN00041: 41 0.839306 0.960785 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1989 0.3781 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.223288 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1761 0.0268 2.1247 4.3083 0.0000 1.2799 1.2642 1.1813 2.4507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.0998 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.098155 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803509 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3162 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.269800 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430372986 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2228730544 = 26.1869126098 sum_i Sigma_oo(i)*n(i)/2= 82.000816491 *n/2= 82.027143287 :EORB -0.706214760306 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325987094 Ry :2S 001: 2S -431.308758957 Ry :2PP001: 2P* -406.201396614 Ry :2P 001: 2P -378.143474673 Ry :3S 001: 3S -90.233119481 Ry :3PP001: 3P* -79.700267024 Ry :3P 001: 3P -74.276837605 Ry :3DD001: 3D* -55.807445665 Ry :3D 001: 3D -54.651438003 Ry :4S 001: 4S -16.878381299 Ry :4PP001: 4P* -13.050290025 Ry :4P 001: 4P -11.920134628 Ry :4DD001: 4D* -5.670396670 Ry :4D 001: 4D -5.478330357 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280529049 Ry :2S 002: 2S -59.205230743 Ry :2PP002: 2P* -50.907388326 Ry :2P 002: 2P -49.989970265 Ry :3S 002: 3S -5.874064297 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.575 0.000 0.000 -454.575 :1S 003: 1S -860.107114583 Ry :2S 003: 2S -108.239762065 Ry :2PP003: 2P* -96.596293415 Ry :2P 003: 2P -93.909011538 Ry :3S 003: 3S -12.996943344 Ry :3PP003: 3P* -9.085915344 Ry :3P 003: 3P -8.716874222 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902799 0.000000 485343.556101 485746.458900 :RTO002: 2 6.070009 0.000000 15302.945140 15309.015149 :RTO003: 3 40.991208 0.000000 36570.168062 36611.159271 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493711 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347924 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345271 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003663 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000418 :DIS : CHARGE DISTANCE ( 0.0003663 for atom 2 spin 1) 0.0001801 :BIG check (qbig,qrms,qtot) 0.122D-03 0.167D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66638 DISTAN 0.0001085 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001967 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 1.9392 Expected 0.8208 Next 0.3377 All 2.1713 :INFO : Bounds 0.511D-01 0.200D+00 0.296D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.706 RED 1.939 PRED 0.821 NEXT 0.338 :INFO : DMIXM and Projections 0.511D-01 0.338D+00 :DIRP : |BROYD|= 0.388D-03 |PRATT|= 0.137D-03 ANGLE= 124.2 DEGREES :DIRB : |BROYD|= 0.840D-03 |PRATT|= 0.479D-03 ANGLE= 141.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698695 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345150 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989523 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.990 0.000 0.000 121.990 partial forces TOTAL FORCE 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 0.000 121.990 partial forces TOTAL FORCE WITH 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 121.990000000 partial forces ------- Ba122.scf0 -------- --------- :ITE668:668. 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 = 0.17808E+00 :EFG001: EFG = -8.28725 *10**21 V / m**2 V20 TOT/SRF= -7.17697 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14363 0.00000 0.00000 4.14363 0.00000 0.00000 0.00000 4.14363 0.00000 0.00000 4.14363 0.00000 0.00000 0.00000 -8.28725 0.00000 0.00000 -8.28725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51041E+00 :EFG002: EFG = 1.06048 *10**21 V / m**2 V20 TOT/SRF= 0.91840 -0.02995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53024 0.00000 0.00000 -0.53024 0.00000 0.00000 0.00000 -0.53024 0.00000 0.00000 -0.53024 0.00000 0.00000 0.00000 1.06048 0.00000 0.00000 1.06048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34550 *10**21 V / m**2 V20 TOT/SRF= -0.29921 -0.00712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17275 0.00000 0.00000 0.17275 0.00000 0.00000 0.00000 0.17275 0.00000 0.00000 0.17275 0.00000 0.00000 0.00000 -0.34550 0.00000 0.00000 -0.34550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.521 0.000 0.000 576.521 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113816E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113816E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045731E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045731E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851689E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851689E-03 :DEN : DENSITY INTEGRALS = -12241.303602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51973 -0.77968 -0.74005 v5,v5c,v5x -1.51973 -0.77968 -0.74005 :VZERY:v0,v0c,v0x -1.84204 -1.07964 -0.76240 v5,v5c,v5x -1.84204 -1.07964 -0.76240 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848845 -3.3848845 -3.3798821 -3.3798821 -3.3767525 :EIG00006: -3.3756708 -2.0032752 -2.0032464 -2.0032464 -2.0032364 :EIG00011: -2.0032364 -2.0032125 -2.0023815 -2.0023025 -2.0022546 :EIG00016: -2.0021551 -1.4608163 -0.4017725 -0.3577682 -0.3577682 :EIG00021: -0.3150655 -0.1766394 0.1965203 0.2981388 0.3115469 :EIG00026: 0.3115469 0.3517861 0.3780406 0.3780406 0.4541098 :EIG00031: 0.4580326 0.4969725 0.5174034 0.5174034 0.5409032 :EIG00036: 0.6199637 0.7191418 0.7257042 0.7257042 0.7897488 :EIG00041: 0.8522378 0.8795649 0.9021641 0.9596322 0.9596322 :EIG00046: 0.9783935 1.1287967 1.1331795 1.1331795 1.1676788 :EIG00051: 1.1895803 1.1952184 1.1960177 1.1960177 1.2329325 :EIG00056: 1.2329325 1.2870920 1.4078680 1.4078680 1.4771504 :EIG00061: 1.5350776 1.5642482 1.5783178 1.5904487 1.5904487 :EIG00066: 1.6492869 1.8968916 1.9006873 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303286 0.344893 2.00000000 :BAN00027: 27 0.318613 0.361774 2.00000000 :BAN00028: 28 0.334930 0.394153 2.00000000 :BAN00029: 29 0.367754 0.420061 2.00000000 :BAN00030: 30 0.402442 0.457268 2.00000000 :BAN00031: 31 0.411771 0.497067 2.00000000 :BAN00032: 32 0.425784 0.502789 2.00000000 :BAN00033: 33 0.449653 0.531378 1.94062461 :BAN00034: 34 0.462183 0.532127 1.86467435 :BAN00035: 35 0.479087 0.605966 0.12706636 :BAN00036: 36 0.486038 0.632943 0.06764165 :BAN00037: 37 0.561168 0.719142 0.00000000 :BAN00038: 38 0.568516 0.725704 0.00000000 :BAN00039: 39 0.688505 0.842955 0.00000000 :BAN00040: 40 0.754846 0.907344 0.00000000 :BAN00041: 41 0.839307 0.960786 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072188 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1989 0.3781 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.223409 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2799 1.2642 1.1813 2.4507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.0998 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.100479 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803502 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3161 0.0571 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.269114 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430856492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2228730544 = 26.1869126098 sum_i Sigma_oo(i)*n(i)/2= 82.000816491 *n/2= 82.027143287 :EORB -0.706214760306 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325984474 Ry :2S 001: 2S -431.308754291 Ry :2PP001: 2P* -406.201392403 Ry :2P 001: 2P -378.143470307 Ry :3S 001: 3S -90.233110967 Ry :3PP001: 3P* -79.700258686 Ry :3P 001: 3P -74.276829107 Ry :3DD001: 3D* -55.807437649 Ry :3D 001: 3D -54.651429926 Ry :4S 001: 4S -16.878370949 Ry :4PP001: 4P* -13.050279709 Ry :4P 001: 4P -11.920124316 Ry :4DD001: 4D* -5.670386523 Ry :4D 001: 4D -5.478320224 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280536260 Ry :2S 002: 2S -59.205243428 Ry :2PP002: 2P* -50.907400382 Ry :2P 002: 2P -49.989982376 Ry :3S 002: 3S -5.874075880 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.572 0.000 0.000 -454.572 :1S 003: 1S -860.107159240 Ry :2S 003: 2S -108.239796524 Ry :2PP003: 2P* -96.596329691 Ry :2P 003: 2P -93.909047573 Ry :3S 003: 3S -12.996958179 Ry :3PP003: 3P* -9.085930093 Ry :3P 003: 3P -8.716888658 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901998 0.000000 485343.556715 485746.458713 :RTO002: 2 6.069982 0.000000 15302.945219 15309.015202 :RTO003: 3 40.991297 0.000000 36570.168815 36611.160113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2492869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348500 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698695 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004472 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000655 :DIS : CHARGE DISTANCE ( 0.0004472 for atom 2 spin 1) 0.0002261 :BIG check (qbig,qrms,qtot) 0.149D-03 0.205D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66648 DISTAN 0.0001189 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002171 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 1.0998 Expected 0.3377 Next 0.1807 All 1.1032 :INFO : Bounds 0.463D-01 0.200D+00 0.553D+00 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 4.552 RED 1.100 PRED 0.338 NEXT 0.181 :INFO : DMIXM and Projections 0.463D-01 0.181D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.132D-03 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.264D-02 |PRATT|= 0.477D-03 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345488 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989536 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.949 0.000 0.000 121.949 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 0.000 121.949 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 121.949000000 partial forces ------- Ba122.scf0 -------- --------- :ITE669:669. 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 = 0.17810E+00 :EFG001: EFG = -8.27068 *10**21 V / m**2 V20 TOT/SRF= -7.16262 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13534 0.00000 0.00000 4.13534 0.00000 0.00000 0.00000 4.13534 0.00000 0.00000 4.13534 0.00000 0.00000 0.00000 -8.27068 0.00000 0.00000 -8.27068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51036E+00 :EFG002: EFG = 1.05279 *10**21 V / m**2 V20 TOT/SRF= 0.91175 -0.02999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52640 0.00000 0.00000 -0.52640 0.00000 0.00000 0.00000 -0.52640 0.00000 0.00000 -0.52640 0.00000 0.00000 0.00000 1.05279 0.00000 0.00000 1.05279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.31846 *10**21 V / m**2 V20 TOT/SRF= -0.27580 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15923 0.00000 0.00000 0.15923 0.00000 0.00000 0.00000 0.15923 0.00000 0.00000 0.15923 0.00000 0.00000 0.00000 -0.31846 0.00000 0.00000 -0.31846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.866 0.000 0.000 576.866 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114203E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044776E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044776E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855894E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855894E-03 :DEN : DENSITY INTEGRALS = -12241.306730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77966 -0.77966 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51972 -0.77966 -0.74006 v5,v5c,v5x -1.51972 -0.77966 -0.74006 :VZERY:v0,v0c,v0x -1.84203 -1.07963 -0.76240 v5,v5c,v5x -1.84203 -1.07963 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848711 -3.3848711 -3.3798685 -3.3798685 -3.3767467 :EIG00006: -3.3756650 -2.0032444 -2.0032256 -2.0032256 -2.0032156 :EIG00011: -2.0032156 -2.0031817 -2.0023507 -2.0022853 -2.0022238 :EIG00016: -2.0021379 -1.4608080 -0.4017656 -0.3577557 -0.3577557 :EIG00021: -0.3150769 -0.1766446 0.1965131 0.2981327 0.3115431 :EIG00026: 0.3115431 0.3517815 0.3780349 0.3780349 0.4541123 :EIG00031: 0.4580339 0.4969812 0.5174015 0.5174015 0.5409079 :EIG00036: 0.6199796 0.7191385 0.7257115 0.7257115 0.7897436 :EIG00041: 0.8522436 0.8795620 0.9021585 0.9596332 0.9596332 :EIG00046: 0.9784087 1.1287949 1.1331860 1.1331860 1.1676842 :EIG00051: 1.1895792 1.1952223 1.1960170 1.1960170 1.2329309 :EIG00056: 1.2329309 1.2870935 1.4078583 1.4078583 1.4771387 :EIG00061: 1.5350733 1.5642411 1.5783104 1.5904451 1.5904451 :EIG00066: 1.6492871 1.8968833 1.9006752 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303283 0.344888 2.00000000 :BAN00027: 27 0.318609 0.361773 2.00000000 :BAN00028: 28 0.334925 0.394144 2.00000000 :BAN00029: 29 0.367750 0.420059 2.00000000 :BAN00030: 30 0.402435 0.457270 2.00000000 :BAN00031: 31 0.411761 0.497076 2.00000000 :BAN00032: 32 0.425786 0.502789 2.00000000 :BAN00033: 33 0.449653 0.531375 1.94063651 :BAN00034: 34 0.462185 0.532123 1.86468329 :BAN00035: 35 0.479089 0.605973 0.12704655 :BAN00036: 36 0.486042 0.632951 0.06763365 :BAN00037: 37 0.561171 0.719139 0.00000000 :BAN00038: 38 0.568519 0.725712 0.00000000 :BAN00039: 39 0.688516 0.842956 0.00000000 :BAN00040: 40 0.754854 0.907354 0.00000000 :BAN00041: 41 0.839315 0.960789 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072174 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1989 0.3781 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.222104 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1761 0.0268 2.1247 4.3083 0.0000 1.2799 1.2642 1.1813 2.4507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.0998 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.098030 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803501 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5726 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.271281 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430261997 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2228730544 = 26.1869126098 sum_i Sigma_oo(i)*n(i)/2= 82.000816491 *n/2= 82.027143287 :EORB -0.706214760306 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325950631 Ry :2S 001: 2S -431.308729671 Ry :2PP001: 2P* -406.201365697 Ry :2P 001: 2P -378.143444308 Ry :3S 001: 3S -90.233104061 Ry :3PP001: 3P* -79.700250969 Ry :3P 001: 3P -74.276822139 Ry :3DD001: 3D* -55.807428448 Ry :3D 001: 3D -54.651421009 Ry :4S 001: 4S -16.878373889 Ry :4PP001: 4P* -13.050282562 Ry :4P 001: 4P -11.920127237 Ry :4DD001: 4D* -5.670388963 Ry :4D 001: 4D -5.478322640 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280546691 Ry :2S 002: 2S -59.205231291 Ry :2PP002: 2P* -50.907391027 Ry :2P 002: 2P -49.989972778 Ry :3S 002: 3S -5.874062596 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.626 0.000 0.000 -454.626 :1S 003: 1S -860.107061100 Ry :2S 003: 2S -108.239725592 Ry :2PP003: 2P* -96.596254108 Ry :2P 003: 2P -93.908972605 Ry :3S 003: 3S -12.996932045 Ry :3PP003: 3P* -9.085904061 Ry :3P 003: 3P -8.716863291 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902877 0.000000 485343.553752 485746.456629 :RTO002: 2 6.070220 0.000000 15302.945190 15309.015410 :RTO003: 3 40.991149 0.000000 36570.167056 36611.158205 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345488 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002728 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000576 :DIS : CHARGE DISTANCE ( 0.0002728 for atom 2 spin 1) 0.0001422 :BIG check (qbig,qrms,qtot) 0.909D-04 0.126D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66629 DISTAN 0.0000813 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001601 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 0.7108 Expected 0.1807 Next 0.1840 All 0.7334 :INFO : Bounds 0.631D-01 0.200D+00 0.543D+00 0.631D-01 :DIRM : MEMORY 8/8 RESCALE 4.440 RED 0.711 PRED 0.181 NEXT 0.184 :INFO : DMIXM and Projections 0.631D-01 0.184D+00 :DIRP : |BROYD|= 0.580D-03 |PRATT|= 0.120D-03 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.159D-02 |PRATT|= 0.476D-03 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345682 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989531 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.240 0.000 0.000 122.240 partial forces TOTAL FORCE 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 0.000 122.240 partial forces TOTAL FORCE WITH 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 122.240000000 partial forces ------- Ba122.scf0 -------- --------- :ITE670:670. 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 = 0.17811E+00 :EFG001: EFG = -8.26870 *10**21 V / m**2 V20 TOT/SRF= -7.16090 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13435 0.00000 0.00000 4.13435 0.00000 0.00000 0.00000 4.13435 0.00000 0.00000 4.13435 0.00000 0.00000 0.00000 -8.26870 0.00000 0.00000 -8.26870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 1.05019 *10**21 V / m**2 V20 TOT/SRF= 0.90949 -0.02999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52510 0.00000 0.00000 -0.52510 0.00000 0.00000 0.00000 -0.52510 0.00000 0.00000 -0.52510 0.00000 0.00000 0.00000 1.05019 0.00000 0.00000 1.05019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.30175 *10**21 V / m**2 V20 TOT/SRF= -0.26132 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15087 0.00000 0.00000 0.15087 0.00000 0.00000 0.00000 0.15087 0.00000 0.00000 0.15087 0.00000 0.00000 0.00000 -0.30175 0.00000 0.00000 -0.30175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.530 0.000 0.000 576.530 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114209E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043764E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858234E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858234E-03 :DEN : DENSITY INTEGRALS = -12241.307105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77966 -0.77966 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51972 -0.77966 -0.74006 v5,v5c,v5x -1.51972 -0.77966 -0.74006 :VZERY:v0,v0c,v0x -1.84203 -1.07963 -0.76240 v5,v5c,v5x -1.84203 -1.07963 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848588 -3.3848588 -3.3798561 -3.3798561 -3.3767410 :EIG00006: -3.3756592 -2.0032556 -2.0032427 -2.0032427 -2.0032327 :EIG00011: -2.0032327 -2.0031930 -2.0023619 -2.0023044 -2.0022350 :EIG00016: -2.0021570 -1.4607993 -0.4017594 -0.3577465 -0.3577465 :EIG00021: -0.3150842 -0.1766489 0.1965066 0.2981322 0.3115424 :EIG00026: 0.3115424 0.3517840 0.3780323 0.3780323 0.4541123 :EIG00031: 0.4580351 0.4969910 0.5174029 0.5174029 0.5409153 :EIG00036: 0.6199853 0.7191336 0.7257128 0.7257128 0.7897409 :EIG00041: 0.8522459 0.8795608 0.9021598 0.9596354 0.9596354 :EIG00046: 0.9784158 1.1287918 1.1331914 1.1331914 1.1676906 :EIG00051: 1.1895827 1.1952278 1.1960214 1.1960214 1.2329281 :EIG00056: 1.2329281 1.2870891 1.4078560 1.4078560 1.4771341 :EIG00061: 1.5350737 1.5642383 1.5783084 1.5904445 1.5904445 :EIG00066: 1.6492887 1.8968807 1.9006711 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303282 0.344884 2.00000000 :BAN00027: 27 0.318609 0.361773 2.00000000 :BAN00028: 28 0.334924 0.394143 2.00000000 :BAN00029: 29 0.367748 0.420062 2.00000000 :BAN00030: 30 0.402434 0.457271 2.00000000 :BAN00031: 31 0.411760 0.497086 2.00000000 :BAN00032: 32 0.425787 0.502787 2.00000000 :BAN00033: 33 0.449657 0.531375 1.94063469 :BAN00034: 34 0.462187 0.532123 1.86470406 :BAN00035: 35 0.479093 0.605974 0.12703747 :BAN00036: 36 0.486047 0.632954 0.06763182 :BAN00037: 37 0.561176 0.719134 0.00000000 :BAN00038: 38 0.568524 0.725713 0.00000000 :BAN00039: 39 0.688520 0.842959 0.00000000 :BAN00040: 40 0.754856 0.907357 0.00000000 :BAN00041: 41 0.839318 0.960790 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072162 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1989 0.3781 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.221692 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3083 0.0000 1.2799 1.2641 1.1813 2.4507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.0997 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.095962 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803528 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5726 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.272729 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430402346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2228730544 = 26.1869126098 sum_i Sigma_oo(i)*n(i)/2= 82.000816491 *n/2= 82.027143287 :EORB -0.706214760306 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325926601 Ry :2S 001: 2S -431.308710325 Ry :2PP001: 2P* -406.201345299 Ry :2P 001: 2P -378.143424266 Ry :3S 001: 3S -90.233093400 Ry :3PP001: 3P* -79.700239912 Ry :3P 001: 3P -74.276811445 Ry :3DD001: 3D* -55.807416681 Ry :3D 001: 3D -54.651409380 Ry :4S 001: 4S -16.878368138 Ry :4PP001: 4P* -13.050276789 Ry :4P 001: 4P -11.920121520 Ry :4DD001: 4D* -5.670383098 Ry :4D 001: 4D -5.478316774 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280495926 Ry :2S 002: 2S -59.205198293 Ry :2PP002: 2P* -50.907355797 Ry :2P 002: 2P -49.989937747 Ry :3S 002: 3S -5.874051232 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.316 0.000 0.000 -454.316 :1S 003: 1S -860.107088413 Ry :2S 003: 2S -108.239752277 Ry :2PP003: 2P* -96.596281153 Ry :2P 003: 2P -93.908999602 Ry :3S 003: 3S -12.996947877 Ry :3PP003: 3P* -9.085919759 Ry :3P 003: 3P -8.716878757 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902881 0.000000 485343.552259 485746.455139 :RTO002: 2 6.070324 0.000000 15302.944627 15309.014951 :RTO003: 3 40.991269 0.000000 36570.167487 36611.158756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347831 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027196 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345682 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DIS : CHARGE DISTANCE ( 0.0001890 for atom 2 spin 1) 0.0000990 :BIG check (qbig,qrms,qtot) 0.630D-04 0.873D-04 0.990D-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 15.66626 DISTAN 0.0000617 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001317 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.7920 Expected 0.1840 Next 0.3346 All 0.8191 :INFO : Bounds 0.771D-01 0.200D+00 0.299D+00 0.771D-01 :DIRM : MEMORY 8/8 RESCALE 4.354 RED 0.792 PRED 0.184 NEXT 0.335 :INFO : DMIXM and Projections 0.771D-01 0.335D+00 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.109D-03 ANGLE= 57.3 DEGREES :DIRB : |BROYD|= 0.648D-03 |PRATT|= 0.476D-03 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345715 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989520 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.214 0.000 0.000 122.214 partial forces TOTAL FORCE 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 0.000 122.214 partial forces TOTAL FORCE WITH 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 122.214000000 partial forces ------- Ba122.scf0 -------- --------- :ITE671:671. 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 = 0.17812E+00 :EFG001: EFG = -8.26380 *10**21 V / m**2 V20 TOT/SRF= -7.15666 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13190 0.00000 0.00000 4.13190 0.00000 0.00000 0.00000 4.13190 0.00000 0.00000 4.13190 0.00000 0.00000 0.00000 -8.26380 0.00000 0.00000 -8.26380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.04812 *10**21 V / m**2 V20 TOT/SRF= 0.90770 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52406 0.00000 0.00000 -0.52406 0.00000 0.00000 0.00000 -0.52406 0.00000 0.00000 -0.52406 0.00000 0.00000 0.00000 1.04812 0.00000 0.00000 1.04812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30230 *10**21 V / m**2 V20 TOT/SRF= -0.26180 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15115 0.00000 0.00000 0.15115 0.00000 0.00000 0.00000 0.15115 0.00000 0.00000 0.15115 0.00000 0.00000 0.00000 -0.30230 0.00000 0.00000 -0.30230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.631 0.000 0.000 576.631 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114319E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114319E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044196E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044196E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858326E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858326E-03 :DEN : DENSITY INTEGRALS = -12241.307367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51971 -0.77965 -0.74006 v5,v5c,v5x -1.51971 -0.77965 -0.74006 :VZERY:v0,v0c,v0x -1.84202 -1.07962 -0.76240 v5,v5c,v5x -1.84202 -1.07962 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848570 -3.3848570 -3.3798542 -3.3798542 -3.3767371 :EIG00006: -3.3756554 -2.0032611 -2.0032485 -2.0032485 -2.0032385 :EIG00011: -2.0032385 -2.0031985 -2.0023675 -2.0023103 -2.0022406 :EIG00016: -2.0021629 -1.4607937 -0.4017564 -0.3577401 -0.3577401 :EIG00021: -0.3150889 -0.1766523 0.1965059 0.2981302 0.3115414 :EIG00026: 0.3115414 0.3517824 0.3780299 0.3780299 0.4541155 :EIG00031: 0.4580380 0.4969919 0.5174029 0.5174029 0.5409157 :EIG00036: 0.6199905 0.7191326 0.7257135 0.7257135 0.7897390 :EIG00041: 0.8522483 0.8795614 0.9021576 0.9596366 0.9596366 :EIG00046: 0.9784223 1.1287927 1.1331973 1.1331973 1.1676961 :EIG00051: 1.1895867 1.1952326 1.1960252 1.1960252 1.2329269 :EIG00056: 1.2329269 1.2870914 1.4078566 1.4078566 1.4771314 :EIG00061: 1.5350736 1.5642364 1.5783051 1.5904468 1.5904468 :EIG00066: 1.6492919 1.8968797 1.9006691 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303281 0.344882 2.00000000 :BAN00027: 27 0.318607 0.361772 2.00000000 :BAN00028: 28 0.334922 0.394141 2.00000000 :BAN00029: 29 0.367746 0.420061 2.00000000 :BAN00030: 30 0.402433 0.457274 2.00000000 :BAN00031: 31 0.411759 0.497087 2.00000000 :BAN00032: 32 0.425788 0.502788 2.00000000 :BAN00033: 33 0.449658 0.531374 1.94063775 :BAN00034: 34 0.462189 0.532123 1.86469944 :BAN00035: 35 0.479095 0.605977 0.12703525 :BAN00036: 36 0.486048 0.632956 0.06763451 :BAN00037: 37 0.561177 0.719133 0.00000000 :BAN00038: 38 0.568525 0.725713 0.00000000 :BAN00039: 39 0.688524 0.842959 0.00000000 :BAN00040: 40 0.754859 0.907361 0.00000000 :BAN00041: 41 0.839322 0.960792 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1989 0.3781 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.221129 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3083 0.0000 1.2799 1.2641 1.1813 2.4507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.0997 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.096488 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803541 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5726 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.272856 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430471740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2228730544 = 26.1869126098 sum_i Sigma_oo(i)*n(i)/2= 82.000816491 *n/2= 82.027143287 :EORB -0.706214760306 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325905147 Ry :2S 001: 2S -431.308691204 Ry :2PP001: 2P* -406.201325627 Ry :2P 001: 2P -378.143404779 Ry :3S 001: 3S -90.233079625 Ry :3PP001: 3P* -79.700225878 Ry :3P 001: 3P -74.276797680 Ry :3DD001: 3D* -55.807402163 Ry :3D 001: 3D -54.651394957 Ry :4S 001: 4S -16.878360060 Ry :4PP001: 4P* -13.050268865 Ry :4P 001: 4P -11.920113825 Ry :4DD001: 4D* -5.670375776 Ry :4D 001: 4D -5.478309517 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280521136 Ry :2S 002: 2S -59.205204385 Ry :2PP002: 2P* -50.907364214 Ry :2P 002: 2P -49.989945960 Ry :3S 002: 3S -5.874048180 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.351 0.000 0.000 -454.351 :1S 003: 1S -860.107081920 Ry :2S 003: 2S -108.239751235 Ry :2PP003: 2P* -96.596279184 Ry :2P 003: 2P -93.908997755 Ry :3S 003: 3S -12.996953833 Ry :3PP003: 3P* -9.085925619 Ry :3P 003: 3P -8.716884671 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902710 0.000000 485343.551018 485746.453728 :RTO002: 2 6.070347 0.000000 15302.944917 15309.015264 :RTO003: 3 40.991391 0.000000 36570.167036 36611.158427 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697599 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345715 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001473 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DIS : CHARGE DISTANCE ( 0.0001473 for atom 2 spin 1) 0.0000788 :BIG check (qbig,qrms,qtot) 0.491D-04 0.687D-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 15.66624 DISTAN 0.0000586 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001204 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.9320 Expected 0.3346 Next 0.3408 All 0.9162 :INFO : Bounds 0.841D-01 0.200D+00 0.293D+00 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 4.260 RED 0.932 PRED 0.335 NEXT 0.341 :INFO : DMIXM and Projections 0.841D-01 0.341D+00 :DIRP : |BROYD|= 0.465D-03 |PRATT|= 0.110D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.475D-03 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345807 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027508 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989516 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.280 0.000 0.000 122.280 partial forces TOTAL FORCE 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 0.000 122.280 partial forces TOTAL FORCE WITH 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 122.280000000 partial forces ------- Ba122.scf0 -------- --------- :ITE672:672. 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 = 0.17812E+00 :EFG001: EFG = -8.25526 *10**21 V / m**2 V20 TOT/SRF= -7.14926 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12763 0.00000 0.00000 4.12763 0.00000 0.00000 0.00000 4.12763 0.00000 0.00000 4.12763 0.00000 0.00000 0.00000 -8.25526 0.00000 0.00000 -8.25526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.04056 *10**21 V / m**2 V20 TOT/SRF= 0.90115 -0.03002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52028 0.00000 0.00000 -0.52028 0.00000 0.00000 0.00000 -0.52028 0.00000 0.00000 -0.52028 0.00000 0.00000 0.00000 1.04056 0.00000 0.00000 1.04056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.29821 *10**21 V / m**2 V20 TOT/SRF= -0.25826 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14911 0.00000 0.00000 0.14911 0.00000 0.00000 0.00000 0.14911 0.00000 0.00000 0.14911 0.00000 0.00000 0.00000 -0.29821 0.00000 0.00000 -0.29821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.898 0.000 0.000 575.898 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114327E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043163E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859331E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859331E-03 :DEN : DENSITY INTEGRALS = -12241.307098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51971 -0.77965 -0.74007 v5,v5c,v5x -1.51971 -0.77965 -0.74007 :VZERY:v0,v0c,v0x -1.84202 -1.07962 -0.76240 v5,v5c,v5x -1.84202 -1.07962 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848517 -3.3848517 -3.3798489 -3.3798489 -3.3767235 :EIG00006: -3.3756418 -2.0032747 -2.0032645 -2.0032645 -2.0032545 :EIG00011: -2.0032545 -2.0032121 -2.0023810 -2.0023272 -2.0022541 :EIG00016: -2.0021798 -1.4607954 -0.4017582 -0.3577409 -0.3577409 :EIG00021: -0.3150921 -0.1766556 0.1965028 0.2981305 0.3115447 :EIG00026: 0.3115447 0.3517829 0.3780307 0.3780307 0.4541219 :EIG00031: 0.4580481 0.4969973 0.5174068 0.5174068 0.5409174 :EIG00036: 0.6199903 0.7191286 0.7257141 0.7257141 0.7897375 :EIG00041: 0.8522469 0.8795646 0.9021599 0.9596357 0.9596357 :EIG00046: 0.9784220 1.1287941 1.1331955 1.1331955 1.1676945 :EIG00051: 1.1895865 1.1952303 1.1960238 1.1960238 1.2329243 :EIG00056: 1.2329243 1.2870870 1.4078547 1.4078547 1.4771294 :EIG00061: 1.5350727 1.5642328 1.5783022 1.5904442 1.5904442 :EIG00066: 1.6492920 1.8968815 1.9006688 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303284 0.344880 2.00000000 :BAN00027: 27 0.318610 0.361773 2.00000000 :BAN00028: 28 0.334924 0.394145 2.00000000 :BAN00029: 29 0.367747 0.420064 2.00000000 :BAN00030: 30 0.402436 0.457283 2.00000000 :BAN00031: 31 0.411762 0.497092 2.00000000 :BAN00032: 32 0.425791 0.502786 2.00000000 :BAN00033: 33 0.449664 0.531378 1.94063414 :BAN00034: 34 0.462196 0.532126 1.86469041 :BAN00035: 35 0.479102 0.605978 0.12703249 :BAN00036: 36 0.486053 0.632956 0.06764296 :BAN00037: 37 0.561183 0.719129 0.00000000 :BAN00038: 38 0.568529 0.725714 0.00000000 :BAN00039: 39 0.688523 0.842960 0.00000000 :BAN00040: 40 0.754858 0.907360 0.00000000 :BAN00041: 41 0.839321 0.960789 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072164 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1989 0.3781 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.220226 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1759 0.0268 2.1247 4.3083 0.0000 1.2799 1.2641 1.1813 2.4506 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.0996 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.099128 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803570 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5726 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.273531 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430641831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2228730544 = 26.1869126098 sum_i Sigma_oo(i)*n(i)/2= 82.000816491 *n/2= 82.027143287 :EORB -0.706214760306 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325873376 Ry :2S 001: 2S -431.308664874 Ry :2PP001: 2P* -406.201298021 Ry :2P 001: 2P -378.143377604 Ry :3S 001: 3S -90.233065415 Ry :3PP001: 3P* -79.700211087 Ry :3P 001: 3P -74.276783483 Ry :3DD001: 3D* -55.807386289 Ry :3D 001: 3D -54.651379294 Ry :4S 001: 4S -16.878358178 Ry :4PP001: 4P* -13.050267307 Ry :4P 001: 4P -11.920112754 Ry :4DD001: 4D* -5.670375441 Ry :4D 001: 4D -5.478309317 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280545966 Ry :2S 002: 2S -59.205208862 Ry :2PP002: 2P* -50.907371286 Ry :2P 002: 2P -49.989952804 Ry :3S 002: 3S -5.874039659 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.806 0.000 0.000 -453.806 :1S 003: 1S -860.107088032 Ry :2S 003: 2S -108.239764550 Ry :2PP003: 2P* -96.596291410 Ry :2P 003: 2P -93.909010122 Ry :3S 003: 3S -12.996970040 Ry :3PP003: 3P* -9.085941575 Ry :3P 003: 3P -8.716900537 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903131 0.000000 485343.548253 485746.451384 :RTO002: 2 6.070340 0.000000 15302.945286 15309.015627 :RTO003: 3 40.991566 0.000000 36570.166630 36611.158196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697691 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345807 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027508 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000840 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000220 :DIS : CHARGE DISTANCE ( 0.0000840 for atom 2 spin 1) 0.0000515 :BIG check (qbig,qrms,qtot) 0.280D-04 0.414D-04 0.515D-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 15.66614 DISTAN 0.0000416 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000811 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.6922 Expected 0.3408 Next 0.2618 All 0.6757 :INFO : Bounds 0.124D+00 0.200D+00 0.382D+00 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 0.692 PRED 0.341 NEXT 0.262 :INFO : DMIXM and Projections 0.124D+00 0.262D+00 :DIRP : |BROYD|= 0.393D-03 |PRATT|= 0.113D-03 ANGLE= 33.3 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.475D-03 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555307 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345812 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989498 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.092 0.000 0.000 122.092 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 0.000 122.092 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 122.092000000 partial forces ------- Ba122.scf0 -------- --------- :ITE673:673. 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 = 0.17810E+00 :EFG001: EFG = -8.25671 *10**21 V / m**2 V20 TOT/SRF= -7.15052 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12836 0.00000 0.00000 4.12836 0.00000 0.00000 0.00000 4.12836 0.00000 0.00000 4.12836 0.00000 0.00000 0.00000 -8.25671 0.00000 0.00000 -8.25671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.03572 *10**21 V / m**2 V20 TOT/SRF= 0.89696 -0.02999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51786 0.00000 0.00000 -0.51786 0.00000 0.00000 0.00000 -0.51786 0.00000 0.00000 -0.51786 0.00000 0.00000 0.00000 1.03572 0.00000 0.00000 1.03572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.29537 *10**21 V / m**2 V20 TOT/SRF= -0.25580 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14769 0.00000 0.00000 0.14769 0.00000 0.00000 0.00000 0.14769 0.00000 0.00000 0.14769 0.00000 0.00000 0.00000 -0.29537 0.00000 0.00000 -0.29537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.475 0.000 0.000 574.475 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113968E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113968E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040995E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860071E-03 :DEN : DENSITY INTEGRALS = -12241.306235 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51974 -0.77968 -0.74007 v5,v5c,v5x -1.51974 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84202 -1.07961 -0.76241 v5,v5c,v5x -1.84202 -1.07961 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848519 -3.3848519 -3.3798492 -3.3798492 -3.3767100 :EIG00006: -3.3756282 -2.0032662 -2.0032572 -2.0032572 -2.0032472 :EIG00011: -2.0032472 -2.0032035 -2.0023726 -2.0023202 -2.0022456 :EIG00016: -2.0021728 -1.4608189 -0.4017729 -0.3577648 -0.3577648 :EIG00021: -0.3150794 -0.1766478 0.1965031 0.2981375 0.3115552 :EIG00026: 0.3115552 0.3517873 0.3780416 0.3780416 0.4541257 :EIG00031: 0.4580589 0.4970011 0.5174147 0.5174147 0.5409163 :EIG00036: 0.6199727 0.7191285 0.7257149 0.7257149 0.7897423 :EIG00041: 0.8522371 0.8795697 0.9021703 0.9596294 0.9596294 :EIG00046: 0.9784003 1.1287961 1.1331725 1.1331725 1.1676720 :EIG00051: 1.1895719 1.1952086 1.1960074 1.1960074 1.2329250 :EIG00056: 1.2329250 1.2870759 1.4078503 1.4078503 1.4771368 :EIG00061: 1.5350712 1.5642333 1.5783078 1.5904328 1.5904328 :EIG00066: 1.6492816 1.8968890 1.9006759 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303294 0.344887 2.00000000 :BAN00027: 27 0.318619 0.361780 2.00000000 :BAN00028: 28 0.334933 0.394157 2.00000000 :BAN00029: 29 0.367757 0.420069 2.00000000 :BAN00030: 30 0.402446 0.457294 2.00000000 :BAN00031: 31 0.411774 0.497096 2.00000000 :BAN00032: 32 0.425795 0.502781 2.00000000 :BAN00033: 33 0.449672 0.531386 1.94062202 :BAN00034: 34 0.462205 0.532135 1.86467720 :BAN00035: 35 0.479111 0.605973 0.12703930 :BAN00036: 36 0.486058 0.632952 0.06765340 :BAN00037: 37 0.561187 0.719129 0.00000000 :BAN00038: 38 0.568534 0.725715 0.00000000 :BAN00039: 39 0.688509 0.842960 0.00000000 :BAN00040: 40 0.754846 0.907344 0.00000000 :BAN00041: 41 0.839307 0.960781 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1989 0.3781 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.220366 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1759 0.0268 2.1247 4.3083 0.0000 1.2798 1.2642 1.1813 2.4506 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.0996 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.103802 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803563 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.273656 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430392760 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2228730544 = 26.1869126098 sum_i Sigma_oo(i)*n(i)/2= 82.000816491 *n/2= 82.027143287 :EORB -0.706214760306 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325905311 Ry :2S 001: 2S -431.308695586 Ry :2PP001: 2P* -406.201328989 Ry :2P 001: 2P -378.143408485 Ry :3S 001: 3S -90.233094064 Ry :3PP001: 3P* -79.700239837 Ry :3P 001: 3P -74.276812135 Ry :3DD001: 3D* -55.807415204 Ry :3D 001: 3D -54.651408175 Ry :4S 001: 4S -16.878385143 Ry :4PP001: 4P* -13.050294233 Ry :4P 001: 4P -11.920139624 Ry :4DD001: 4D* -5.670402143 Ry :4D 001: 4D -5.478335994 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280535745 Ry :2S 002: 2S -59.205210304 Ry :2PP002: 2P* -50.907371532 Ry :2P 002: 2P -49.989953149 Ry :3S 002: 3S -5.874036353 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.871 0.000 0.000 -452.871 :1S 003: 1S -860.107087109 Ry :2S 003: 2S -108.239761628 Ry :2PP003: 2P* -96.596288876 Ry :2P 003: 2P -93.909007537 Ry :3S 003: 3S -12.996962348 Ry :3PP003: 3P* -9.085933892 Ry :3P 003: 3P -8.716892787 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904540 0.000000 485343.548685 485746.453226 :RTO002: 2 6.070229 0.000000 15302.945334 15309.015562 :RTO003: 3 40.991349 0.000000 36570.166891 36611.158240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345812 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000604 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000248 :DIS : CHARGE DISTANCE ( 0.0000604 for atom 2 spin 1) 0.0000425 :BIG check (qbig,qrms,qtot) 0.201D-04 0.321D-04 0.425D-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 15.66610 DISTAN 0.0000261 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000481 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.6103 Expected 0.2618 Next 0.2783 All 0.5953 :INFO : Bounds 0.200D+00 0.200D+00 0.359D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.058 RED 0.610 PRED 0.262 NEXT 0.278 :INFO : DMIXM and Projections 0.200D+00 0.278D+00 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.111D-03 ANGLE= 53.1 DEGREES :DIRB : |BROYD|= 0.323D-03 |PRATT|= 0.453D-03 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345795 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989483 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.604 0.000 0.000 121.604 partial forces TOTAL FORCE 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 0.000 121.604 partial forces TOTAL FORCE WITH 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 121.604000000 partial forces ------- Ba122.scf0 -------- --------- :ITE674:674. 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 = 0.17810E+00 :EFG001: EFG = -8.26162 *10**21 V / m**2 V20 TOT/SRF= -7.15477 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13081 0.00000 0.00000 4.13081 0.00000 0.00000 0.00000 4.13081 0.00000 0.00000 4.13081 0.00000 0.00000 0.00000 -8.26162 0.00000 0.00000 -8.26162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51036E+00 :EFG002: EFG = 1.03963 *10**21 V / m**2 V20 TOT/SRF= 0.90035 -0.02999 V22 TOT/SRF= 0.00000 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 1.03963 0.00000 0.00000 1.03963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.29567 *10**21 V / m**2 V20 TOT/SRF= -0.25606 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14784 0.00000 0.00000 0.14784 0.00000 0.00000 0.00000 0.14784 0.00000 0.00000 0.14784 0.00000 0.00000 0.00000 -0.29567 0.00000 0.00000 -0.29567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.401 0.000 0.000 574.401 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113613E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113613E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041514E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860145E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860145E-03 :DEN : DENSITY INTEGRALS = -12241.306177 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51974 -0.77968 -0.74007 v5,v5c,v5x -1.51974 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84202 -1.07961 -0.76241 v5,v5c,v5x -1.84202 -1.07961 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848576 -3.3848576 -3.3798549 -3.3798549 -3.3767091 :EIG00006: -3.3756274 -2.0032557 -2.0032459 -2.0032459 -2.0032359 :EIG00011: -2.0032359 -2.0031931 -2.0023622 -2.0023086 -2.0022353 :EIG00016: -2.0021612 -1.4608185 -0.4017733 -0.3577645 -0.3577645 :EIG00021: -0.3150758 -0.1766446 0.1965051 0.2981369 0.3115559 :EIG00026: 0.3115559 0.3517837 0.3780431 0.3780431 0.4541259 :EIG00031: 0.4580590 0.4969963 0.5174144 0.5174144 0.5409105 :EIG00036: 0.6199718 0.7191301 0.7257151 0.7257151 0.7897441 :EIG00041: 0.8522370 0.8795703 0.9021702 0.9596296 0.9596296 :EIG00046: 0.9784002 1.1287971 1.1331726 1.1331726 1.1676717 :EIG00051: 1.1895722 1.1952082 1.1960077 1.1960077 1.2329259 :EIG00056: 1.2329259 1.2870765 1.4078517 1.4078517 1.4771400 :EIG00061: 1.5350720 1.5642345 1.5783081 1.5904331 1.5904331 :EIG00066: 1.6492813 1.8968902 1.9006775 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303295 0.344889 2.00000000 :BAN00027: 27 0.318619 0.361780 2.00000000 :BAN00028: 28 0.334933 0.394157 2.00000000 :BAN00029: 29 0.367758 0.420067 2.00000000 :BAN00030: 30 0.402446 0.457294 2.00000000 :BAN00031: 31 0.411774 0.497091 2.00000000 :BAN00032: 32 0.425794 0.502781 2.00000000 :BAN00033: 33 0.449670 0.531387 1.94062638 :BAN00034: 34 0.462204 0.532135 1.86467159 :BAN00035: 35 0.479110 0.605973 0.12704425 :BAN00036: 36 0.486056 0.632951 0.06765778 :BAN00037: 37 0.561184 0.719130 0.00000000 :BAN00038: 38 0.568531 0.725715 0.00000000 :BAN00039: 39 0.688508 0.842960 0.00000000 :BAN00040: 40 0.754846 0.907344 0.00000000 :BAN00041: 41 0.839307 0.960782 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1989 0.3781 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.220593 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1759 0.0268 2.1247 4.3083 0.0000 1.2798 1.2642 1.1813 2.4506 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.0996 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.105816 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803547 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.273193 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430205552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2228730544 = 26.1869126098 sum_i Sigma_oo(i)*n(i)/2= 82.000816491 *n/2= 82.027143287 :EORB -0.706214760306 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325935334 Ry :2S 001: 2S -431.308720424 Ry :2PP001: 2P* -406.201355014 Ry :2P 001: 2P -378.143434108 Ry :3S 001: 3S -90.233108046 Ry :3PP001: 3P* -79.700254337 Ry :3P 001: 3P -74.276826112 Ry :3DD001: 3D* -55.807430653 Ry :3D 001: 3D -54.651423436 Ry :4S 001: 4S -16.878388636 Ry :4PP001: 4P* -13.050297454 Ry :4P 001: 4P -11.920142431 Ry :4DD001: 4D* -5.670404296 Ry :4D 001: 4D -5.478338029 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280532575 Ry :2S 002: 2S -59.205213624 Ry :2PP002: 2P* -50.907374059 Ry :2P 002: 2P -49.989955745 Ry :3S 002: 3S -5.874040251 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.802 0.000 0.000 -452.802 :1S 003: 1S -860.107081227 Ry :2S 003: 2S -108.239750846 Ry :2PP003: 2P* -96.596278798 Ry :2P 003: 2P -93.908997366 Ry :3S 003: 3S -12.996950682 Ry :3PP003: 3P* -9.085922395 Ry :3P 003: 3P -8.716881369 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904434 0.000000 485343.551131 485746.455565 :RTO002: 2 6.070215 0.000000 15302.945308 15309.015523 :RTO003: 3 40.991220 0.000000 36570.167075 36611.158295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698169 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346615 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345795 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000967 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000254 :DIS : CHARGE DISTANCE ( 0.0000967 for atom 2 spin 1) 0.0000524 :BIG check (qbig,qrms,qtot) 0.322D-04 0.451D-04 0.524D-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 15.66622 DISTAN 0.0000229 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000481 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 0.9393 Expected 0.2783 Next 0.1079 All 0.9918 :INFO : Bounds 0.200D+00 0.200D+00 0.927D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.989 RED 0.939 PRED 0.278 NEXT 0.108 :INFO : DMIXM and Projections 0.200D+00 0.108D+00 :DIRP : |BROYD|= 0.327D-03 |PRATT|= 0.958D-04 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.449D-03 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345935 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989489 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.599 0.000 0.000 121.599 partial forces TOTAL FORCE 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 0.000 121.599 partial forces TOTAL FORCE WITH 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 121.599000000 partial forces ------- Ba122.scf0 -------- --------- :ITE675:675. 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 = 0.17810E+00 :EFG001: EFG = -8.26265 *10**21 V / m**2 V20 TOT/SRF= -7.15567 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13133 0.00000 0.00000 4.13133 0.00000 0.00000 0.00000 4.13133 0.00000 0.00000 4.13133 0.00000 0.00000 0.00000 -8.26265 0.00000 0.00000 -8.26265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04386 *10**21 V / m**2 V20 TOT/SRF= 0.90401 -0.02999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52193 0.00000 0.00000 -0.52193 0.00000 0.00000 0.00000 -0.52193 0.00000 0.00000 -0.52193 0.00000 0.00000 0.00000 1.04386 0.00000 0.00000 1.04386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28935 *10**21 V / m**2 V20 TOT/SRF= -0.25058 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14467 0.00000 0.00000 0.14467 0.00000 0.00000 0.00000 0.14467 0.00000 0.00000 0.14467 0.00000 0.00000 0.00000 -0.28935 0.00000 0.00000 -0.28935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.077 0.000 0.000 574.077 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112967E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112967E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041965E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861542E-03 :DEN : DENSITY INTEGRALS = -12241.306625 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74007 v5,v5c,v5x -1.51974 -0.77967 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07960 -0.76241 v5,v5c,v5x -1.84201 -1.07960 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848480 -3.3848480 -3.3798453 -3.3798453 -3.3766944 :EIG00006: -3.3756126 -2.0032547 -2.0032464 -2.0032464 -2.0032364 :EIG00011: -2.0032364 -2.0031921 -2.0023613 -2.0023095 -2.0022344 :EIG00016: -2.0021621 -1.4608124 -0.4017711 -0.3577574 -0.3577574 :EIG00021: -0.3150770 -0.1766449 0.1965056 0.2981399 0.3115605 :EIG00026: 0.3115605 0.3517876 0.3780451 0.3780451 0.4541340 :EIG00031: 0.4580694 0.4970051 0.5174201 0.5174201 0.5409163 :EIG00036: 0.6199749 0.7191305 0.7257183 0.7257183 0.7897436 :EIG00041: 0.8522390 0.8795736 0.9021733 0.9596316 0.9596316 :EIG00046: 0.9784057 1.1287988 1.1331779 1.1331779 1.1676762 :EIG00051: 1.1895770 1.1952116 1.1960119 1.1960119 1.2329255 :EIG00056: 1.2329255 1.2870762 1.4078537 1.4078537 1.4771415 :EIG00061: 1.5350733 1.5642329 1.5783072 1.5904349 1.5904349 :EIG00066: 1.6492842 1.8968902 1.9006774 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303299 0.344889 2.00000000 :BAN00027: 27 0.318623 0.361782 2.00000000 :BAN00028: 28 0.334937 0.394161 2.00000000 :BAN00029: 29 0.367760 0.420072 2.00000000 :BAN00030: 30 0.402450 0.457304 2.00000000 :BAN00031: 31 0.411779 0.497100 2.00000000 :BAN00032: 32 0.425799 0.502782 2.00000000 :BAN00033: 33 0.449679 0.531392 1.94062400 :BAN00034: 34 0.462213 0.532140 1.86466681 :BAN00035: 35 0.479120 0.605977 0.12704376 :BAN00036: 36 0.486063 0.632955 0.06766544 :BAN00037: 37 0.561192 0.719130 0.00000000 :BAN00038: 38 0.568538 0.725718 0.00000000 :BAN00039: 39 0.688511 0.842962 0.00000000 :BAN00040: 40 0.754848 0.907347 0.00000000 :BAN00041: 41 0.839310 0.960784 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1989 0.3781 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.220256 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035478 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1758 0.0268 2.1247 4.3083 0.0000 1.2798 1.2642 1.1813 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.0995 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.107415 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803570 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.273393 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429918842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2228730544 = 26.1869126098 sum_i Sigma_oo(i)*n(i)/2= 82.000816491 *n/2= 82.027143287 :EORB -0.706214760306 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325947961 Ry :2S 001: 2S -431.308730076 Ry :2PP001: 2P* -406.201365348 Ry :2P 001: 2P -378.143444212 Ry :3S 001: 3S -90.233111469 Ry :3PP001: 3P* -79.700258058 Ry :3P 001: 3P -74.276829529 Ry :3DD001: 3D* -55.807434917 Ry :3D 001: 3D -54.651427592 Ry :4S 001: 4S -16.878385586 Ry :4PP001: 4P* -13.050294201 Ry :4P 001: 4P -11.920138891 Ry :4DD001: 4D* -5.670400257 Ry :4D 001: 4D -5.478333906 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280523648 Ry :2S 002: 2S -59.205200257 Ry :2PP002: 2P* -50.907361133 Ry :2P 002: 2P -49.989942782 Ry :3S 002: 3S -5.874028304 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.484 0.000 0.000 -452.484 :1S 003: 1S -860.107083444 Ry :2S 003: 2S -108.239750600 Ry :2PP003: 2P* -96.596278874 Ry :2P 003: 2P -93.908997400 Ry :3S 003: 3S -12.996950505 Ry :3PP003: 3P* -9.085922283 Ry :3P 003: 3P -8.716881299 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904366 0.000000 485343.552619 485746.456985 :RTO002: 2 6.070221 0.000000 15302.945308 15309.015529 :RTO003: 3 40.991277 0.000000 36570.167053 36611.158330 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698193 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345924 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027612 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345935 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027574 :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 = 0.0000114 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000040 :DIS : CHARGE DISTANCE ( 0.0000114 for atom 2 spin 1) 0.0000074 :BIG check (qbig,qrms,qtot) 0.380D-05 0.574D-05 0.738D-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 15.66636 DISTAN 0.0000076 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000137 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 0.3089 Expected 0.1079 Next 0.4143 All 0.2866 :INFO : Bounds 0.400D+00 0.200D+00 0.241D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.102 RED 0.309 PRED 0.108 NEXT 0.414 :INFO : DMIXM and Projections 0.200D+00 0.414D+00 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.327D-04 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.561D-03 |PRATT|= 0.129D-03 ANGLE= 15.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698183 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345927 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027591 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989472 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.593 0.000 0.000 121.593 partial forces TOTAL FORCE 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 0.000 121.593 partial forces TOTAL FORCE WITH 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 121.593000000 partial forces ------- Ba122.scf0 -------- --------- :ITE676:676. 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 = 0.17811E+00 :EFG001: EFG = -8.26336 *10**21 V / m**2 V20 TOT/SRF= -7.15628 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13168 0.00000 0.00000 4.13168 0.00000 0.00000 0.00000 4.13168 0.00000 0.00000 4.13168 0.00000 0.00000 0.00000 -8.26336 0.00000 0.00000 -8.26336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04511 *10**21 V / m**2 V20 TOT/SRF= 0.90510 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52256 0.00000 0.00000 -0.52256 0.00000 0.00000 0.00000 -0.52256 0.00000 0.00000 -0.52256 0.00000 0.00000 0.00000 1.04511 0.00000 0.00000 1.04511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28727 *10**21 V / m**2 V20 TOT/SRF= -0.24879 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14364 0.00000 0.00000 0.14364 0.00000 0.00000 0.00000 0.14364 0.00000 0.00000 0.14364 0.00000 0.00000 0.00000 -0.28727 0.00000 0.00000 -0.28727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.921 0.000 0.000 573.921 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112724E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112724E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041913E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041913E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862026E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862026E-03 :DEN : DENSITY INTEGRALS = -12241.306616 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74008 v5,v5c,v5x -1.51974 -0.77967 -0.74008 :VZERY:v0,v0c,v0x -1.84201 -1.07960 -0.76242 v5,v5c,v5x -1.84201 -1.07960 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848509 -3.3848509 -3.3798482 -3.3798482 -3.3766959 :EIG00006: -3.3756141 -2.0032525 -2.0032448 -2.0032448 -2.0032348 :EIG00011: -2.0032348 -2.0031898 -2.0023592 -2.0023081 -2.0022323 :EIG00016: -2.0021607 -1.4608107 -0.4017701 -0.3577555 -0.3577555 :EIG00021: -0.3150769 -0.1766444 0.1965049 0.2981386 0.3115593 :EIG00026: 0.3115593 0.3517844 0.3780444 0.3780444 0.4541331 :EIG00031: 0.4580683 0.4970030 0.5174185 0.5174185 0.5409126 :EIG00036: 0.6199759 0.7191299 0.7257177 0.7257177 0.7897438 :EIG00041: 0.8522392 0.8795734 0.9021727 0.9596321 0.9596321 :EIG00046: 0.9784074 1.1287990 1.1331791 1.1331791 1.1676775 :EIG00051: 1.1895780 1.1952126 1.1960130 1.1960130 1.2329252 :EIG00056: 1.2329252 1.2870757 1.4078540 1.4078540 1.4771419 :EIG00061: 1.5350737 1.5642327 1.5783057 1.5904348 1.5904348 :EIG00066: 1.6492847 1.8968903 1.9006770 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303298 0.344889 2.00000000 :BAN00027: 27 0.318622 0.361781 2.00000000 :BAN00028: 28 0.334935 0.394160 2.00000000 :BAN00029: 29 0.367759 0.420069 2.00000000 :BAN00030: 30 0.402449 0.457303 2.00000000 :BAN00031: 31 0.411777 0.497098 2.00000000 :BAN00032: 32 0.425798 0.502782 2.00000000 :BAN00033: 33 0.449677 0.531390 1.94062755 :BAN00034: 34 0.462211 0.532138 1.86466613 :BAN00035: 35 0.479118 0.605977 0.12704236 :BAN00036: 36 0.486062 0.632954 0.06766396 :BAN00037: 37 0.561190 0.719130 0.00000000 :BAN00038: 38 0.568536 0.725718 0.00000000 :BAN00039: 39 0.688512 0.842961 0.00000000 :BAN00040: 40 0.754849 0.907347 0.00000000 :BAN00041: 41 0.839310 0.960784 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1989 0.3781 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.220161 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1759 0.0268 2.1247 4.3083 0.0000 1.2798 1.2642 1.1814 2.4505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.0996 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.107772 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803564 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.273422 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429931548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2228730544 = 26.1869126098 sum_i Sigma_oo(i)*n(i)/2= 82.000816491 *n/2= 82.027143287 :EORB -0.706214760306 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325947771 Ry :2S 001: 2S -431.308729813 Ry :2PP001: 2P* -406.201365103 Ry :2P 001: 2P -378.143443960 Ry :3S 001: 3S -90.233110981 Ry :3PP001: 3P* -79.700257582 Ry :3P 001: 3P -74.276829038 Ry :3DD001: 3D* -55.807434463 Ry :3D 001: 3D -54.651427133 Ry :4S 001: 4S -16.878384577 Ry :4PP001: 4P* -13.050293161 Ry :4P 001: 4P -11.920137814 Ry :4DD001: 4D* -5.670399097 Ry :4D 001: 4D -5.478332735 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280529321 Ry :2S 002: 2S -59.205204606 Ry :2PP002: 2P* -50.907365654 Ry :2P 002: 2P -49.989947287 Ry :3S 002: 3S -5.874030777 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.345 0.000 0.000 -452.345 :1S 003: 1S -860.107081517 Ry :2S 003: 2S -108.239748405 Ry :2PP003: 2P* -96.596276714 Ry :2P 003: 2P -93.908995234 Ry :3S 003: 3S -12.996948585 Ry :3PP003: 3P* -9.085920386 Ry :3P 003: 3P -8.716879419 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904297 0.000000 485343.552718 485746.457014 :RTO002: 2 6.070234 0.000000 15302.945360 15309.015594 :RTO003: 3 40.991252 0.000000 36570.167047 36611.158299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346093 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698183 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345927 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027591 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DIS : CHARGE DISTANCE ( 0.0000210 for atom 2 spin 1) 0.0000118 :BIG check (qbig,qrms,qtot) 0.700D-05 0.988D-05 0.118D-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 15.66639 DISTAN 0.0000037 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000060 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.4629 Expected 0.4143 Next 0.3660 All 0.4393 :INFO : Bounds 0.400D+00 0.200D+00 0.273D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.071 RED 0.463 PRED 0.414 NEXT 0.366 :INFO : DMIXM and Projections 0.200D+00 0.366D+00 :DIRP : |BROYD|= 0.426D-04 |PRATT|= 0.158D-04 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.912D-04 |PRATT|= 0.566D-04 ANGLE= 38.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698185 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345943 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989476 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.576 0.000 0.000 121.576 partial forces TOTAL FORCE 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 0.000 121.576 partial forces TOTAL FORCE WITH 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 121.576000000 partial forces ------- Ba122.scf0 -------- --------- :ITE677:677. 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 = 0.17811E+00 :EFG001: EFG = -8.26428 *10**21 V / m**2 V20 TOT/SRF= -7.15708 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13214 0.00000 0.00000 4.13214 0.00000 0.00000 0.00000 4.13214 0.00000 0.00000 4.13214 0.00000 0.00000 0.00000 -8.26428 0.00000 0.00000 -8.26428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04664 *10**21 V / m**2 V20 TOT/SRF= 0.90642 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52332 0.00000 0.00000 -0.52332 0.00000 0.00000 0.00000 -0.52332 0.00000 0.00000 -0.52332 0.00000 0.00000 0.00000 1.04664 0.00000 0.00000 1.04664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28649 *10**21 V / m**2 V20 TOT/SRF= -0.24810 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14324 0.00000 0.00000 0.14324 0.00000 0.00000 0.00000 0.14324 0.00000 0.00000 0.14324 0.00000 0.00000 0.00000 -0.28649 0.00000 0.00000 -0.28649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.941 0.000 0.000 573.941 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112625E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112625E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041938E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041938E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862160E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862160E-03 :DEN : DENSITY INTEGRALS = -12241.306825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74008 v5,v5c,v5x -1.51974 -0.77967 -0.74008 :VZERY:v0,v0c,v0x -1.84201 -1.07960 -0.76242 v5,v5c,v5x -1.84201 -1.07960 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848459 -3.3848459 -3.3798431 -3.3798431 -3.3766941 :EIG00006: -3.3756124 -2.0032532 -2.0032458 -2.0032458 -2.0032357 :EIG00011: -2.0032357 -2.0031906 -2.0023599 -2.0023092 -2.0022330 :EIG00016: -2.0021617 -1.4608110 -0.4017702 -0.3577559 -0.3577559 :EIG00021: -0.3150769 -0.1766445 0.1965050 0.2981408 0.3115607 :EIG00026: 0.3115607 0.3517882 0.3780452 0.3780452 0.4541343 :EIG00031: 0.4580701 0.4970077 0.5174203 0.5174203 0.5409175 :EIG00036: 0.6199757 0.7191305 0.7257187 0.7257187 0.7897436 :EIG00041: 0.8522393 0.8795739 0.9021743 0.9596323 0.9596323 :EIG00046: 0.9784070 1.1287990 1.1331788 1.1331788 1.1676773 :EIG00051: 1.1895780 1.1952124 1.1960129 1.1960129 1.2329255 :EIG00056: 1.2329255 1.2870754 1.4078540 1.4078540 1.4771420 :EIG00061: 1.5350739 1.5642327 1.5783069 1.5904349 1.5904349 :EIG00066: 1.6492848 1.8968899 1.9006768 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303299 0.344889 2.00000000 :BAN00027: 27 0.318623 0.361783 2.00000000 :BAN00028: 28 0.334937 0.394161 2.00000000 :BAN00029: 29 0.367761 0.420073 2.00000000 :BAN00030: 30 0.402451 0.457305 2.00000000 :BAN00031: 31 0.411779 0.497102 2.00000000 :BAN00032: 32 0.425800 0.502782 2.00000000 :BAN00033: 33 0.449680 0.531392 1.94062478 :BAN00034: 34 0.462213 0.532140 1.86467042 :BAN00035: 35 0.479121 0.605978 0.12704175 :BAN00036: 36 0.486064 0.632955 0.06766305 :BAN00037: 37 0.561193 0.719130 0.00000000 :BAN00038: 38 0.568539 0.725719 0.00000000 :BAN00039: 39 0.688512 0.842962 0.00000000 :BAN00040: 40 0.754849 0.907347 0.00000000 :BAN00041: 41 0.839310 0.960784 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.246577 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035628 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3084 0.0000 1.2825 1.2631 1.1795 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.0997 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.962168 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803409 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5724 0.3161 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.334951 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431402299 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2477925938 = 26.1897843578 sum_i Sigma_oo(i)*n(i)/2= 82.0187802167 *n/2= 82.0607046146 :EORB -0.707485079848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325945187 Ry :2S 001: 2S -431.308727910 Ry :2PP001: 2P* -406.201363050 Ry :2P 001: 2P -378.143441959 Ry :3S 001: 3S -90.233110298 Ry :3PP001: 3P* -79.700256842 Ry :3P 001: 3P -74.276828352 Ry :3DD001: 3D* -55.807433624 Ry :3D 001: 3D -54.651426314 Ry :4S 001: 4S -16.878384723 Ry :4PP001: 4P* -13.050293315 Ry :4P 001: 4P -11.920137986 Ry :4DD001: 4D* -5.670399289 Ry :4D 001: 4D -5.478332931 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280520589 Ry :2S 002: 2S -59.205197083 Ry :2PP002: 2P* -50.907357924 Ry :2P 002: 2P -49.989939577 Ry :3S 002: 3S -5.874026661 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.354 0.000 0.000 -452.354 :1S 003: 1S -860.107084207 Ry :2S 003: 2S -108.239750585 Ry :2PP003: 2P* -96.596278995 Ry :2P 003: 2P -93.908997503 Ry :3S 003: 3S -12.996949516 Ry :3PP003: 3P* -9.085921317 Ry :3P 003: 3P -8.716880331 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896862 0.000000 485343.552488 485746.449350 :RTO002: 2 6.070431 0.000000 15302.945282 15309.015713 :RTO003: 3 40.991956 0.000000 36570.167096 36611.159052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498748 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696075 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698185 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345943 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001748 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006290 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001496 :DIS : CHARGE DISTANCE ( 0.0006290 for atom 2 spin 1) 0.0003464 :BIG check (qbig,qrms,qtot) 0.210D-03 0.294D-03 0.346D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66639 DISTAN 0.0001348 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002199 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 36.6763 Expected 0.3660 Next 0.0164 All 36.8984 :INFO : Bounds 0.100D+00 0.200D+00 0.612D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.043 RED 36.676 PRED 0.366 NEXT 0.016 :INFO : DMIXM and Projections 0.100D+00 0.164D-01 :DIRP : |BROYD|= 0.478D-04 |PRATT|= 0.286D-03 ANGLE= 82.3 DEGREES :DIRB : |BROYD|= 0.941D-04 |PRATT|= 0.104D-02 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698168 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345943 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992282 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.587 0.000 0.000 121.587 partial forces TOTAL FORCE 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 0.000 121.587 partial forces TOTAL FORCE WITH 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 121.587000000 partial forces ------- Ba122.scf0 -------- --------- :ITE678:678. 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 = 0.17811E+00 :EFG001: EFG = -8.26316 *10**21 V / m**2 V20 TOT/SRF= -7.15610 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13158 0.00000 0.00000 4.13158 0.00000 0.00000 0.00000 4.13158 0.00000 0.00000 4.13158 0.00000 0.00000 0.00000 -8.26316 0.00000 0.00000 -8.26316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04465 *10**21 V / m**2 V20 TOT/SRF= 0.90470 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52233 0.00000 0.00000 -0.52233 0.00000 0.00000 0.00000 -0.52233 0.00000 0.00000 -0.52233 0.00000 0.00000 0.00000 1.04465 0.00000 0.00000 1.04465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28739 *10**21 V / m**2 V20 TOT/SRF= -0.24889 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14370 0.00000 0.00000 0.14370 0.00000 0.00000 0.00000 0.14370 0.00000 0.00000 0.14370 0.00000 0.00000 0.00000 -0.28739 0.00000 0.00000 -0.28739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.867 0.000 0.000 573.867 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112724E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112724E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041843E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862029E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862029E-03 :DEN : DENSITY INTEGRALS = -12241.306628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74008 v5,v5c,v5x -1.51974 -0.77967 -0.74008 :VZERY:v0,v0c,v0x -1.84201 -1.07960 -0.76242 v5,v5c,v5x -1.84201 -1.07960 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848487 -3.3848487 -3.3798459 -3.3798459 -3.3766926 :EIG00006: -3.3756108 -2.0032534 -2.0032457 -2.0032457 -2.0032357 :EIG00011: -2.0032357 -2.0031908 -2.0023601 -2.0023090 -2.0022332 :EIG00016: -2.0021616 -1.4608121 -0.4017711 -0.3577570 -0.3577570 :EIG00021: -0.3150766 -0.1766444 0.1965051 0.2981397 0.3115609 :EIG00026: 0.3115609 0.3517862 0.3780454 0.3780454 0.4541348 :EIG00031: 0.4580708 0.4970051 0.5174203 0.5174203 0.5409146 :EIG00036: 0.6199749 0.7191300 0.7257184 0.7257184 0.7897438 :EIG00041: 0.8522388 0.8795743 0.9021738 0.9596317 0.9596317 :EIG00046: 0.9784061 1.1287994 1.1331778 1.1331778 1.1676762 :EIG00051: 1.1895773 1.1952113 1.1960120 1.1960120 1.2329252 :EIG00056: 1.2329252 1.2870752 1.4078537 1.4078537 1.4771421 :EIG00061: 1.5350736 1.5642325 1.5783064 1.5904344 1.5904344 :EIG00066: 1.6492842 1.8968907 1.9006774 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303299 0.344889 2.00000000 :BAN00027: 27 0.318623 0.361782 2.00000000 :BAN00028: 28 0.334937 0.394162 2.00000000 :BAN00029: 29 0.367761 0.420071 2.00000000 :BAN00030: 30 0.402451 0.457306 2.00000000 :BAN00031: 31 0.411779 0.497100 2.00000000 :BAN00032: 32 0.425799 0.502782 2.00000000 :BAN00033: 33 0.449679 0.531392 1.94062551 :BAN00034: 34 0.462213 0.532140 1.86466487 :BAN00035: 35 0.479120 0.605978 0.12704327 :BAN00036: 36 0.486064 0.632955 0.06766635 :BAN00037: 37 0.561192 0.719130 0.00000000 :BAN00038: 38 0.568538 0.725718 0.00000000 :BAN00039: 39 0.688511 0.842962 0.00000000 :BAN00040: 40 0.754848 0.907346 0.00000000 :BAN00041: 41 0.839309 0.960783 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072003 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.246493 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035632 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3084 0.0000 1.2825 1.2631 1.1795 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.0997 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.963546 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803407 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5724 0.3161 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.334865 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431435463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2477925938 = 26.1897843578 sum_i Sigma_oo(i)*n(i)/2= 82.0187802167 *n/2= 82.0607046146 :EORB -0.707485079848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325947970 Ry :2S 001: 2S -431.308730208 Ry :2PP001: 2P* -406.201365451 Ry :2P 001: 2P -378.143444324 Ry :3S 001: 3S -90.233111836 Ry :3PP001: 3P* -79.700258415 Ry :3P 001: 3P -74.276829894 Ry :3DD001: 3D* -55.807435254 Ry :3D 001: 3D -54.651427933 Ry :4S 001: 4S -16.878385934 Ry :4PP001: 4P* -13.050294532 Ry :4P 001: 4P -11.920139206 Ry :4DD001: 4D* -5.670400520 Ry :4D 001: 4D -5.478334163 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280527196 Ry :2S 002: 2S -59.205201913 Ry :2PP002: 2P* -50.907363025 Ry :2P 002: 2P -49.989944653 Ry :3S 002: 3S -5.874028142 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.311 0.000 0.000 -452.311 :1S 003: 1S -860.107082545 Ry :2S 003: 2S -108.239749580 Ry :2PP003: 2P* -96.596277870 Ry :2P 003: 2P -93.908996394 Ry :3S 003: 3S -12.996949588 Ry :3PP003: 3P* -9.085921376 Ry :3P 003: 3P -8.716880399 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896918 0.000000 485343.552609 485746.449527 :RTO002: 2 6.070422 0.000000 15302.945361 15309.015784 :RTO003: 3 40.991952 0.000000 36570.167042 36611.158994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498688 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347466 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698168 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345943 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001721 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006198 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001519 :DIS : CHARGE DISTANCE ( 0.0006198 for atom 2 spin 1) 0.0003431 :BIG check (qbig,qrms,qtot) 0.207D-03 0.291D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66638 DISTAN 0.0001343 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002168 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.9911 Expected 0.0164 Next 0.0076 All 0.9869 :INFO : Bounds 0.101D+00 0.200D+00 0.132D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.997 RED 0.991 PRED 0.016 NEXT 0.008 :INFO : DMIXM and Projections 0.101D+00 0.759D-02 :DIRP : |BROYD|= 0.592D-04 |PRATT|= 0.286D-03 ANGLE= 98.8 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.104D-02 ANGLE= 133.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345926 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992283 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.556 0.000 0.000 121.556 partial forces TOTAL FORCE 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 0.000 121.556 partial forces TOTAL FORCE WITH 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 121.556000000 partial forces ------- Ba122.scf0 -------- --------- :ITE679:679. 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 = 0.17811E+00 :EFG001: EFG = -8.26461 *10**21 V / m**2 V20 TOT/SRF= -7.15736 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13230 0.00000 0.00000 4.13230 0.00000 0.00000 0.00000 4.13230 0.00000 0.00000 4.13230 0.00000 0.00000 0.00000 -8.26461 0.00000 0.00000 -8.26461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04706 *10**21 V / m**2 V20 TOT/SRF= 0.90678 -0.02999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52353 0.00000 0.00000 -0.52353 0.00000 0.00000 0.00000 -0.52353 0.00000 0.00000 -0.52353 0.00000 0.00000 0.00000 1.04706 0.00000 0.00000 1.04706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28637 *10**21 V / m**2 V20 TOT/SRF= -0.24800 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14318 0.00000 0.00000 0.14318 0.00000 0.00000 0.00000 0.14318 0.00000 0.00000 0.14318 0.00000 0.00000 0.00000 -0.28637 0.00000 0.00000 -0.28637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.938 0.000 0.000 573.938 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112605E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041905E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041905E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862162E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862162E-03 :DEN : DENSITY INTEGRALS = -12241.306865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74007 v5,v5c,v5x -1.51974 -0.77967 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07960 -0.76242 v5,v5c,v5x -1.84201 -1.07960 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848460 -3.3848460 -3.3798432 -3.3798432 -3.3766962 :EIG00006: -3.3756144 -2.0032526 -2.0032452 -2.0032452 -2.0032352 :EIG00011: -2.0032352 -2.0031900 -2.0023593 -2.0023087 -2.0022324 :EIG00016: -2.0021612 -1.4608111 -0.4017701 -0.3577561 -0.3577561 :EIG00021: -0.3150767 -0.1766442 0.1965048 0.2981409 0.3115602 :EIG00026: 0.3115602 0.3517884 0.3780451 0.3780451 0.4541333 :EIG00031: 0.4580688 0.4970078 0.5174197 0.5174197 0.5409176 :EIG00036: 0.6199756 0.7191305 0.7257184 0.7257184 0.7897437 :EIG00041: 0.8522393 0.8795735 0.9021743 0.9596323 0.9596323 :EIG00046: 0.9784068 1.1287987 1.1331786 1.1331786 1.1676772 :EIG00051: 1.1895778 1.1952124 1.1960128 1.1960128 1.2329256 :EIG00056: 1.2329256 1.2870753 1.4078540 1.4078540 1.4771420 :EIG00061: 1.5350739 1.5642329 1.5783071 1.5904348 1.5904348 :EIG00066: 1.6492847 1.8968897 1.9006766 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303299 0.344889 2.00000000 :BAN00027: 27 0.318623 0.361783 2.00000000 :BAN00028: 28 0.334937 0.394161 2.00000000 :BAN00029: 29 0.367761 0.420073 2.00000000 :BAN00030: 30 0.402451 0.457304 2.00000000 :BAN00031: 31 0.411779 0.497103 2.00000000 :BAN00032: 32 0.425799 0.502782 2.00000000 :BAN00033: 33 0.449679 0.531391 1.94062503 :BAN00034: 34 0.462212 0.532140 1.86467309 :BAN00035: 35 0.479119 0.605978 0.12704102 :BAN00036: 36 0.486064 0.632955 0.06766085 :BAN00037: 37 0.561192 0.719131 0.00000000 :BAN00038: 38 0.568538 0.725718 0.00000000 :BAN00039: 39 0.688511 0.842962 0.00000000 :BAN00040: 40 0.754849 0.907347 0.00000000 :BAN00041: 41 0.839310 0.960784 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.246615 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3084 0.0000 1.2825 1.2631 1.1795 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.0997 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.961547 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803406 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5724 0.3161 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.334978 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431408171 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2477925938 = 26.1897843578 sum_i Sigma_oo(i)*n(i)/2= 82.0187802167 *n/2= 82.0607046146 :EORB -0.707485079848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325943070 Ry :2S 001: 2S -431.308726235 Ry :2PP001: 2P* -406.201361275 Ry :2P 001: 2P -378.143440217 Ry :3S 001: 3S -90.233109499 Ry :3PP001: 3P* -79.700256002 Ry :3P 001: 3P -74.276827552 Ry :3DD001: 3D* -55.807432709 Ry :3D 001: 3D -54.651425414 Ry :4S 001: 4S -16.878384669 Ry :4PP001: 4P* -13.050293275 Ry :4P 001: 4P -11.920137972 Ry :4DD001: 4D* -5.670399311 Ry :4D 001: 4D -5.478332960 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280520429 Ry :2S 002: 2S -59.205197349 Ry :2PP002: 2P* -50.907358133 Ry :2P 002: 2P -49.989939791 Ry :3S 002: 3S -5.874027408 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.354 0.000 0.000 -452.354 :1S 003: 1S -860.107083735 Ry :2S 003: 2S -108.239750221 Ry :2PP003: 2P* -96.596278625 Ry :2P 003: 2P -93.908997134 Ry :3S 003: 3S -12.996948951 Ry :3PP003: 3P* -9.085920752 Ry :3P 003: 3P -8.716879762 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896859 0.000000 485343.552304 485746.449163 :RTO002: 2 6.070434 0.000000 15302.945270 15309.015705 :RTO003: 3 40.991943 0.000000 36570.167106 36611.159049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347484 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345926 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006273 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001526 :DIS : CHARGE DISTANCE ( 0.0006273 for atom 2 spin 1) 0.0003470 :BIG check (qbig,qrms,qtot) 0.209D-03 0.294D-03 0.347D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66638 DISTAN 0.0001353 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002206 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 1.0123 Expected 0.0076 Next 0.0072 All 1.0166 :INFO : Bounds 0.997D-01 0.200D+00 0.138D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.939 RED 1.012 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.997D-01 0.723D-02 :DIRP : |BROYD|= 0.838D-05 |PRATT|= 0.279D-03 ANGLE= 138.7 DEGREES :DIRB : |BROYD|= 0.215D-04 |PRATT|= 0.104D-02 ANGLE= 142.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554773 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698184 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345926 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027596 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992283 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.584 0.000 0.000 121.584 partial forces TOTAL FORCE 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 0.000 121.584 partial forces TOTAL FORCE WITH 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 121.584000000 partial forces ------- Ba122.scf0 -------- --------- :ITE680:680. 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 = 0.17811E+00 :EFG001: EFG = -8.26469 *10**21 V / m**2 V20 TOT/SRF= -7.15743 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13234 0.00000 0.00000 4.13234 0.00000 0.00000 0.00000 4.13234 0.00000 0.00000 4.13234 0.00000 0.00000 0.00000 -8.26469 0.00000 0.00000 -8.26469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04726 *10**21 V / m**2 V20 TOT/SRF= 0.90695 -0.02999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52363 0.00000 0.00000 -0.52363 0.00000 0.00000 0.00000 -0.52363 0.00000 0.00000 -0.52363 0.00000 0.00000 0.00000 1.04726 0.00000 0.00000 1.04726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28608 *10**21 V / m**2 V20 TOT/SRF= -0.24775 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14304 0.00000 0.00000 0.14304 0.00000 0.00000 0.00000 0.14304 0.00000 0.00000 0.14304 0.00000 0.00000 0.00000 -0.28608 0.00000 0.00000 -0.28608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.937 0.000 0.000 573.937 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112594E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112594E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041904E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041904E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862197E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862197E-03 :DEN : DENSITY INTEGRALS = -12241.306895 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74007 v5,v5c,v5x -1.51974 -0.77967 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07960 -0.76242 v5,v5c,v5x -1.84201 -1.07960 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848456 -3.3848456 -3.3798428 -3.3798428 -3.3766965 :EIG00006: -3.3756147 -2.0032527 -2.0032454 -2.0032454 -2.0032354 :EIG00011: -2.0032354 -2.0031900 -2.0023594 -2.0023088 -2.0022325 :EIG00016: -2.0021614 -1.4608108 -0.4017699 -0.3577558 -0.3577558 :EIG00021: -0.3150768 -0.1766442 0.1965048 0.2981410 0.3115601 :EIG00026: 0.3115601 0.3517887 0.3780450 0.3780450 0.4541331 :EIG00031: 0.4580685 0.4970082 0.5174197 0.5174197 0.5409181 :EIG00036: 0.6199758 0.7191306 0.7257184 0.7257184 0.7897436 :EIG00041: 0.8522394 0.8795734 0.9021744 0.9596324 0.9596324 :EIG00046: 0.9784070 1.1287986 1.1331789 1.1331789 1.1676775 :EIG00051: 1.1895780 1.1952126 1.1960130 1.1960130 1.2329256 :EIG00056: 1.2329256 1.2870752 1.4078540 1.4078540 1.4771419 :EIG00061: 1.5350739 1.5642329 1.5783072 1.5904349 1.5904349 :EIG00066: 1.6492848 1.8968896 1.9006765 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303299 0.344889 2.00000000 :BAN00027: 27 0.318623 0.361783 2.00000000 :BAN00028: 28 0.334937 0.394161 2.00000000 :BAN00029: 29 0.367761 0.420073 2.00000000 :BAN00030: 30 0.402451 0.457304 2.00000000 :BAN00031: 31 0.411779 0.497103 2.00000000 :BAN00032: 32 0.425799 0.502782 2.00000000 :BAN00033: 33 0.449679 0.531391 1.94062489 :BAN00034: 34 0.462212 0.532140 1.86467426 :BAN00035: 35 0.479119 0.605978 0.12704065 :BAN00036: 36 0.486064 0.632955 0.06766019 :BAN00037: 37 0.561193 0.719131 0.00000000 :BAN00038: 38 0.568539 0.725718 0.00000000 :BAN00039: 39 0.688512 0.842962 0.00000000 :BAN00040: 40 0.754849 0.907347 0.00000000 :BAN00041: 41 0.839310 0.960784 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.246614 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3084 0.0000 1.2825 1.2631 1.1795 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.0997 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.961302 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803407 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5724 0.3161 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.335012 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000008 :SUM : SUM OF EIGENVALUES = -77.431399129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2477925938 = 26.1897843578 sum_i Sigma_oo(i)*n(i)/2= 82.0187802167 *n/2= 82.0607046146 :EORB -0.707485079848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325942420 Ry :2S 001: 2S -431.308725668 Ry :2PP001: 2P* -406.201360690 Ry :2P 001: 2P -378.143439638 Ry :3S 001: 3S -90.233109081 Ry :3PP001: 3P* -79.700255577 Ry :3P 001: 3P -74.276827133 Ry :3DD001: 3D* -55.807432272 Ry :3D 001: 3D -54.651424979 Ry :4S 001: 4S -16.878384340 Ry :4PP001: 4P* -13.050292947 Ry :4P 001: 4P -11.920137646 Ry :4DD001: 4D* -5.670398985 Ry :4D 001: 4D -5.478332635 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280519299 Ry :2S 002: 2S -59.205196566 Ry :2PP002: 2P* -50.907357301 Ry :2P 002: 2P -49.989938963 Ry :3S 002: 3S -5.874027213 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.353 0.000 0.000 -452.353 :1S 003: 1S -860.107084180 Ry :2S 003: 2S -108.239750598 Ry :2PP003: 2P* -96.596279018 Ry :2P 003: 2P -93.908997525 Ry :3S 003: 3S -12.996949079 Ry :3PP003: 3P* -9.085920879 Ry :3P 003: 3P -8.716879885 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896849 0.000000 485343.552278 485746.449127 :RTO002: 2 6.070438 0.000000 15302.945256 15309.015694 :RTO003: 3 40.991945 0.000000 36570.167117 36611.159062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347538 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99418 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554773 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698184 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345926 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027596 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006279 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001521 :DIS : CHARGE DISTANCE ( 0.0006279 for atom 2 spin 1) 0.0003472 :BIG check (qbig,qrms,qtot) 0.209D-03 0.294D-03 0.347D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66638 DISTAN 0.0001358 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002209 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 1.0029 Expected 0.0072 Next 0.0081 All 1.0018 :INFO : Bounds 0.995D-01 0.200D+00 0.123D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 3.890 RED 1.003 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.995D-01 0.813D-02 :DIRP : |BROYD|= 0.150D-04 |PRATT|= 0.276D-03 ANGLE= 75.4 DEGREES :DIRB : |BROYD|= 0.318D-04 |PRATT|= 0.104D-02 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345926 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992277 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.584 0.000 0.000 121.584 partial forces TOTAL FORCE 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 0.000 121.584 partial forces TOTAL FORCE WITH 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 121.584000000 partial forces ------- Ba122.scf0 -------- --------- :ITE681:681. 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 = 0.17811E+00 :EFG001: EFG = -8.26517 *10**21 V / m**2 V20 TOT/SRF= -7.15784 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13258 0.00000 0.00000 4.13258 0.00000 0.00000 0.00000 4.13258 0.00000 0.00000 4.13258 0.00000 0.00000 0.00000 -8.26517 0.00000 0.00000 -8.26517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04770 *10**21 V / m**2 V20 TOT/SRF= 0.90733 -0.02999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52385 0.00000 0.00000 -0.52385 0.00000 0.00000 0.00000 -0.52385 0.00000 0.00000 -0.52385 0.00000 0.00000 0.00000 1.04770 0.00000 0.00000 1.04770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28606 *10**21 V / m**2 V20 TOT/SRF= -0.24773 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14303 0.00000 0.00000 0.14303 0.00000 0.00000 0.00000 0.14303 0.00000 0.00000 0.14303 0.00000 0.00000 0.00000 -0.28606 0.00000 0.00000 -0.28606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.948 0.000 0.000 573.948 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112565E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112565E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041953E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041953E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862208E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862208E-03 :DEN : DENSITY INTEGRALS = -12241.306896 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74007 v5,v5c,v5x -1.51974 -0.77967 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07960 -0.76242 v5,v5c,v5x -1.84201 -1.07960 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848459 -3.3848459 -3.3798432 -3.3798432 -3.3766965 :EIG00006: -3.3756148 -2.0032518 -2.0032444 -2.0032444 -2.0032344 :EIG00011: -2.0032344 -2.0031891 -2.0023585 -2.0023078 -2.0022316 :EIG00016: -2.0021604 -1.4608106 -0.4017699 -0.3577556 -0.3577556 :EIG00021: -0.3150765 -0.1766440 0.1965050 0.2981410 0.3115601 :EIG00026: 0.3115601 0.3517884 0.3780451 0.3780451 0.4541331 :EIG00031: 0.4580685 0.4970078 0.5174196 0.5174196 0.5409177 :EIG00036: 0.6199758 0.7191307 0.7257185 0.7257185 0.7897438 :EIG00041: 0.8522394 0.8795734 0.9021743 0.9596325 0.9596325 :EIG00046: 0.9784071 1.1287986 1.1331790 1.1331790 1.1676776 :EIG00051: 1.1895781 1.1952127 1.1960131 1.1960131 1.2329257 :EIG00056: 1.2329257 1.2870754 1.4078542 1.4078542 1.4771422 :EIG00061: 1.5350740 1.5642330 1.5783073 1.5904350 1.5904350 :EIG00066: 1.6492848 1.8968896 1.9006766 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303299 0.344889 2.00000000 :BAN00027: 27 0.318623 0.361783 2.00000000 :BAN00028: 28 0.334937 0.394161 2.00000000 :BAN00029: 29 0.367761 0.420073 2.00000000 :BAN00030: 30 0.402451 0.457303 2.00000000 :BAN00031: 31 0.411779 0.497103 2.00000000 :BAN00032: 32 0.425799 0.502782 2.00000000 :BAN00033: 33 0.449679 0.531391 1.94062514 :BAN00034: 34 0.462212 0.532140 1.86467367 :BAN00035: 35 0.479119 0.605978 0.12704088 :BAN00036: 36 0.486064 0.632955 0.06766032 :BAN00037: 37 0.561192 0.719131 0.00000000 :BAN00038: 38 0.568538 0.725718 0.00000000 :BAN00039: 39 0.688512 0.842962 0.00000000 :BAN00040: 40 0.754849 0.907347 0.00000000 :BAN00041: 41 0.839310 0.960784 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.246652 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3084 0.0000 1.2825 1.2631 1.1795 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.0997 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.961411 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803405 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5724 0.3161 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.334964 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431389079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2477925938 = 26.1897843578 sum_i Sigma_oo(i)*n(i)/2= 82.0187802167 *n/2= 82.0607046146 :EORB -0.707485079848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325945377 Ry :2S 001: 2S -431.308728117 Ry :2PP001: 2P* -406.201363257 Ry :2P 001: 2P -378.143442166 Ry :3S 001: 3S -90.233110437 Ry :3PP001: 3P* -79.700256985 Ry :3P 001: 3P -74.276828488 Ry :3DD001: 3D* -55.807433776 Ry :3D 001: 3D -54.651426464 Ry :4S 001: 4S -16.878384609 Ry :4PP001: 4P* -13.050293187 Ry :4P 001: 4P -11.920137842 Ry :4DD001: 4D* -5.670399112 Ry :4D 001: 4D -5.478332750 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280518325 Ry :2S 002: 2S -59.205196503 Ry :2PP002: 2P* -50.907357124 Ry :2P 002: 2P -49.989938796 Ry :3S 002: 3S -5.874027508 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.358 0.000 0.000 -452.358 :1S 003: 1S -860.107083721 Ry :2S 003: 2S -108.239749637 Ry :2PP003: 2P* -96.596278128 Ry :2P 003: 2P -93.908996625 Ry :3S 003: 3S -12.996948043 Ry :3PP003: 3P* -9.085919861 Ry :3P 003: 3P -8.716878875 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896830 0.000000 485343.552525 485746.449355 :RTO002: 2 6.070436 0.000000 15302.945245 15309.015681 :RTO003: 3 40.991934 0.000000 36570.167135 36611.159070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498671 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345926 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001769 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006263 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001529 :DIS : CHARGE DISTANCE ( 0.0006263 for atom 2 spin 1) 0.0003471 :BIG check (qbig,qrms,qtot) 0.209D-03 0.294D-03 0.347D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66640 DISTAN 0.0001355 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002209 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 0.9985 Expected 0.0081 Next 0.0068 All 0.9995 :INFO : Bounds 0.995D-01 0.200D+00 0.148D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 3.853 RED 0.999 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.995D-01 0.677D-02 :DIRP : |BROYD|= 0.151D-04 |PRATT|= 0.273D-03 ANGLE= 86.9 DEGREES :DIRB : |BROYD|= 0.546D-04 |PRATT|= 0.104D-02 ANGLE= 101.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554747 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345931 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992285 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.590 0.000 0.000 121.590 partial forces TOTAL FORCE 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 0.000 121.590 partial forces TOTAL FORCE WITH 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 121.590000000 partial forces ------- Ba122.scf0 -------- --------- :ITE682:682. 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 = 0.17811E+00 :EFG001: EFG = -8.26476 *10**21 V / m**2 V20 TOT/SRF= -7.15750 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13238 0.00000 0.00000 4.13238 0.00000 0.00000 0.00000 4.13238 0.00000 0.00000 4.13238 0.00000 0.00000 0.00000 -8.26476 0.00000 0.00000 -8.26476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04772 *10**21 V / m**2 V20 TOT/SRF= 0.90735 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52386 0.00000 0.00000 -0.52386 0.00000 0.00000 0.00000 -0.52386 0.00000 0.00000 -0.52386 0.00000 0.00000 0.00000 1.04772 0.00000 0.00000 1.04772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28623 *10**21 V / m**2 V20 TOT/SRF= -0.24788 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14311 0.00000 0.00000 0.14311 0.00000 0.00000 0.00000 0.14311 0.00000 0.00000 0.14311 0.00000 0.00000 0.00000 -0.28623 0.00000 0.00000 -0.28623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.978 0.000 0.000 573.978 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112578E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112578E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042051E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862185E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862185E-03 :DEN : DENSITY INTEGRALS = -12241.306961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74008 v5,v5c,v5x -1.51974 -0.77967 -0.74008 :VZERY:v0,v0c,v0x -1.84201 -1.07960 -0.76242 v5,v5c,v5x -1.84201 -1.07960 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848450 -3.3848450 -3.3798422 -3.3798422 -3.3766961 :EIG00006: -3.3756143 -2.0032525 -2.0032451 -2.0032451 -2.0032351 :EIG00011: -2.0032351 -2.0031898 -2.0023592 -2.0023085 -2.0022323 :EIG00016: -2.0021611 -1.4608101 -0.4017696 -0.3577550 -0.3577550 :EIG00021: -0.3150771 -0.1766444 0.1965049 0.2981411 0.3115602 :EIG00026: 0.3115602 0.3517889 0.3780449 0.3780449 0.4541335 :EIG00031: 0.4580689 0.4970086 0.5174198 0.5174198 0.5409186 :EIG00036: 0.6199762 0.7191307 0.7257187 0.7257187 0.7897435 :EIG00041: 0.8522397 0.8795734 0.9021742 0.9596326 0.9596326 :EIG00046: 0.9784077 1.1287986 1.1331796 1.1331796 1.1676782 :EIG00051: 1.1895785 1.1952132 1.1960135 1.1960135 1.2329256 :EIG00056: 1.2329256 1.2870756 1.4078542 1.4078542 1.4771418 :EIG00061: 1.5350740 1.5642328 1.5783071 1.5904353 1.5904353 :EIG00066: 1.6492852 1.8968894 1.9006763 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303299 0.344889 2.00000000 :BAN00027: 27 0.318623 0.361783 2.00000000 :BAN00028: 28 0.334937 0.394161 2.00000000 :BAN00029: 29 0.367761 0.420073 2.00000000 :BAN00030: 30 0.402451 0.457304 2.00000000 :BAN00031: 31 0.411779 0.497103 2.00000000 :BAN00032: 32 0.425800 0.502782 2.00000000 :BAN00033: 33 0.449679 0.531391 1.94062497 :BAN00034: 34 0.462213 0.532140 1.86467406 :BAN00035: 35 0.479120 0.605978 0.12704059 :BAN00036: 36 0.486064 0.632956 0.06766037 :BAN00037: 37 0.561193 0.719131 0.00000000 :BAN00038: 38 0.568539 0.725719 0.00000000 :BAN00039: 39 0.688512 0.842962 0.00000000 :BAN00040: 40 0.754849 0.907348 0.00000000 :BAN00041: 41 0.839311 0.960784 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.246608 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035632 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3084 0.0000 1.2825 1.2631 1.1795 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.0997 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.961238 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803408 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5724 0.3161 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.334989 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431387078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2477925938 = 26.1897843578 sum_i Sigma_oo(i)*n(i)/2= 82.0187802167 *n/2= 82.0607046146 :EORB -0.707485079848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325942398 Ry :2S 001: 2S -431.308725519 Ry :2PP001: 2P* -406.201360570 Ry :2P 001: 2P -378.143439508 Ry :3S 001: 3S -90.233108662 Ry :3PP001: 3P* -79.700255170 Ry :3P 001: 3P -74.276826714 Ry :3DD001: 3D* -55.807431889 Ry :3D 001: 3D -54.651424592 Ry :4S 001: 4S -16.878383648 Ry :4PP001: 4P* -13.050292247 Ry :4P 001: 4P -11.920136933 Ry :4DD001: 4D* -5.670398254 Ry :4D 001: 4D -5.478331900 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280519938 Ry :2S 002: 2S -59.205196099 Ry :2PP002: 2P* -50.907356956 Ry :2P 002: 2P -49.989938607 Ry :3S 002: 3S -5.874026617 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.377 0.000 0.000 -452.377 :1S 003: 1S -860.107083403 Ry :2S 003: 2S -108.239749843 Ry :2PP003: 2P* -96.596278250 Ry :2P 003: 2P -93.908996758 Ry :3S 003: 3S -12.996948769 Ry :3PP003: 3P* -9.085920576 Ry :3P 003: 3P -8.716879593 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896811 0.000000 485343.552341 485746.449152 :RTO002: 2 6.070439 0.000000 15302.945265 15309.015704 :RTO003: 3 40.991948 0.000000 36570.167096 36611.159043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498722 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696056 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347458 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554747 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345931 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001774 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001515 :DIS : CHARGE DISTANCE ( 0.0006337 for atom 2 spin 1) 0.0003496 :BIG check (qbig,qrms,qtot) 0.211D-03 0.297D-03 0.350D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66639 DISTAN 0.0001354 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002218 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 1.0016 Expected 0.0068 Next 0.0069 All 1.0038 :INFO : Bounds 0.992D-01 0.200D+00 0.144D+02 0.992D-01 :DIRM : MEMORY 8/8 RESCALE 3.828 RED 1.002 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.992D-01 0.693D-02 :DIRP : |BROYD|= 0.899D-05 |PRATT|= 0.270D-03 ANGLE= 99.5 DEGREES :DIRB : |BROYD|= 0.226D-04 |PRATT|= 0.104D-02 ANGLE= 82.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345931 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992283 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.601 0.000 0.000 121.601 partial forces TOTAL FORCE 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 0.000 121.601 partial forces TOTAL FORCE WITH 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 121.601000000 partial forces ------- Ba122.scf0 -------- --------- :ITE683:683. 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 = 0.17811E+00 :EFG001: EFG = -8.26461 *10**21 V / m**2 V20 TOT/SRF= -7.15736 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13231 0.00000 0.00000 4.13231 0.00000 0.00000 0.00000 4.13231 0.00000 0.00000 4.13231 0.00000 0.00000 0.00000 -8.26461 0.00000 0.00000 -8.26461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04741 *10**21 V / m**2 V20 TOT/SRF= 0.90708 -0.02999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52371 0.00000 0.00000 -0.52371 0.00000 0.00000 0.00000 -0.52371 0.00000 0.00000 -0.52371 0.00000 0.00000 0.00000 1.04741 0.00000 0.00000 1.04741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28612 *10**21 V / m**2 V20 TOT/SRF= -0.24779 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14306 0.00000 0.00000 0.14306 0.00000 0.00000 0.00000 0.14306 0.00000 0.00000 0.14306 0.00000 0.00000 0.00000 -0.28612 0.00000 0.00000 -0.28612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.975 0.000 0.000 573.975 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112598E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112598E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041976E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041976E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862194E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862194E-03 :DEN : DENSITY INTEGRALS = -12241.306924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74007 v5,v5c,v5x -1.51974 -0.77967 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07960 -0.76242 v5,v5c,v5x -1.84201 -1.07960 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848453 -3.3848453 -3.3798425 -3.3798425 -3.3766962 :EIG00006: -3.3756144 -2.0032528 -2.0032455 -2.0032455 -2.0032355 :EIG00011: -2.0032355 -2.0031902 -2.0023595 -2.0023089 -2.0022326 :EIG00016: -2.0021615 -1.4608102 -0.4017696 -0.3577552 -0.3577552 :EIG00021: -0.3150771 -0.1766444 0.1965048 0.2981410 0.3115601 :EIG00026: 0.3115601 0.3517887 0.3780449 0.3780449 0.4541334 :EIG00031: 0.4580687 0.4970083 0.5174197 0.5174197 0.5409183 :EIG00036: 0.6199762 0.7191306 0.7257185 0.7257185 0.7897435 :EIG00041: 0.8522396 0.8795734 0.9021742 0.9596326 0.9596326 :EIG00046: 0.9784076 1.1287986 1.1331794 1.1331794 1.1676780 :EIG00051: 1.1895784 1.1952131 1.1960134 1.1960134 1.2329256 :EIG00056: 1.2329256 1.2870756 1.4078542 1.4078542 1.4771418 :EIG00061: 1.5350740 1.5642328 1.5783071 1.5904352 1.5904352 :EIG00066: 1.6492851 1.8968894 1.9006764 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303298 0.344889 2.00000000 :BAN00027: 27 0.318623 0.361783 2.00000000 :BAN00028: 28 0.334937 0.394161 2.00000000 :BAN00029: 29 0.367760 0.420073 2.00000000 :BAN00030: 30 0.402451 0.457304 2.00000000 :BAN00031: 31 0.411779 0.497103 2.00000000 :BAN00032: 32 0.425800 0.502782 2.00000000 :BAN00033: 33 0.449679 0.531391 1.94062503 :BAN00034: 34 0.462212 0.532140 1.86467395 :BAN00035: 35 0.479120 0.605978 0.12704061 :BAN00036: 36 0.486064 0.632955 0.06766041 :BAN00037: 37 0.561193 0.719131 0.00000000 :BAN00038: 38 0.568539 0.725719 0.00000000 :BAN00039: 39 0.688512 0.842962 0.00000000 :BAN00040: 40 0.754849 0.907348 0.00000000 :BAN00041: 41 0.839311 0.960784 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.246610 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3084 0.0000 1.2825 1.2631 1.1795 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.0997 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.961298 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803407 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5724 0.3161 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.334997 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431401799 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2477925938 = 26.1897843578 sum_i Sigma_oo(i)*n(i)/2= 82.0187802167 *n/2= 82.0607046146 :EORB -0.707485079848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325942408 Ry :2S 001: 2S -431.308725563 Ry :2PP001: 2P* -406.201360608 Ry :2P 001: 2P -378.143439549 Ry :3S 001: 3S -90.233108767 Ry :3PP001: 3P* -79.700255272 Ry :3P 001: 3P -74.276826819 Ry :3DD001: 3D* -55.807431986 Ry :3D 001: 3D -54.651424690 Ry :4S 001: 4S -16.878383812 Ry :4PP001: 4P* -13.050292413 Ry :4P 001: 4P -11.920137102 Ry :4DD001: 4D* -5.670398429 Ry :4D 001: 4D -5.478332076 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280519458 Ry :2S 002: 2S -59.205196235 Ry :2PP002: 2P* -50.907357023 Ry :2P 002: 2P -49.989938681 Ry :3S 002: 3S -5.874026896 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.376 0.000 0.000 -452.376 :1S 003: 1S -860.107083904 Ry :2S 003: 2S -108.239750362 Ry :2PP003: 2P* -96.596278768 Ry :2P 003: 2P -93.908997276 Ry :3S 003: 3S -12.996949165 Ry :3PP003: 3P* -9.085920968 Ry :3P 003: 3P -8.716879980 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896819 0.000000 485343.552326 485746.449145 :RTO002: 2 6.070439 0.000000 15302.945258 15309.015697 :RTO003: 3 40.991951 0.000000 36570.167102 36611.159053 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347471 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345931 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027593 :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 = 0.0006318 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001512 :DIS : CHARGE DISTANCE ( 0.0006318 for atom 2 spin 1) 0.0003486 :BIG check (qbig,qrms,qtot) 0.211D-03 0.296D-03 0.349D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66639 DISTAN 0.0001354 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002215 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.9998 Expected 0.0069 Next 0.0099 All 0.9990 :INFO : Bounds 0.993D-01 0.200D+00 0.101D+02 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 3.780 RED 1.000 PRED 0.007 NEXT 0.010 :INFO : DMIXM and Projections 0.993D-01 0.986D-02 :DIRP : |BROYD|= 0.525D-04 |PRATT|= 0.267D-03 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.104D-02 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554752 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345928 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027601 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992283 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.599 0.000 0.000 121.599 partial forces TOTAL FORCE 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 0.000 121.599 partial forces TOTAL FORCE WITH 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 121.599000000 partial forces ------- Ba122.scf0 -------- --------- :ITE684:684. 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 = 0.17810E+00 :EFG001: EFG = -8.26552 *10**21 V / m**2 V20 TOT/SRF= -7.15815 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13276 0.00000 0.00000 4.13276 0.00000 0.00000 0.00000 4.13276 0.00000 0.00000 4.13276 0.00000 0.00000 0.00000 -8.26552 0.00000 0.00000 -8.26552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04696 *10**21 V / m**2 V20 TOT/SRF= 0.90670 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52348 0.00000 0.00000 -0.52348 0.00000 0.00000 0.00000 -0.52348 0.00000 0.00000 -0.52348 0.00000 0.00000 0.00000 1.04696 0.00000 0.00000 1.04696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28804 *10**21 V / m**2 V20 TOT/SRF= -0.24945 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14402 0.00000 0.00000 0.14402 0.00000 0.00000 0.00000 0.14402 0.00000 0.00000 0.14402 0.00000 0.00000 0.00000 -0.28804 0.00000 0.00000 -0.28804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.894 0.000 0.000 573.894 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112552E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041962E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861959E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861959E-03 :DEN : DENSITY INTEGRALS = -12241.306722 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74007 v5,v5c,v5x -1.51974 -0.77967 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07959 -0.76242 v5,v5c,v5x -1.84201 -1.07959 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848471 -3.3848471 -3.3798443 -3.3798443 -3.3766934 :EIG00006: -3.3756117 -2.0032526 -2.0032448 -2.0032448 -2.0032348 :EIG00011: -2.0032348 -2.0031900 -2.0023594 -2.0023080 -2.0022324 :EIG00016: -2.0021606 -1.4608133 -0.4017717 -0.3577585 -0.3577585 :EIG00021: -0.3150758 -0.1766439 0.1965051 0.2981409 0.3115614 :EIG00026: 0.3115614 0.3517879 0.3780460 0.3780460 0.4541346 :EIG00031: 0.4580708 0.4970068 0.5174207 0.5174207 0.5409165 :EIG00036: 0.6199736 0.7191305 0.7257185 0.7257185 0.7897438 :EIG00041: 0.8522383 0.8795742 0.9021746 0.9596314 0.9596314 :EIG00046: 0.9784045 1.1287993 1.1331766 1.1331766 1.1676752 :EIG00051: 1.1895766 1.1952106 1.1960113 1.1960113 1.2329254 :EIG00056: 1.2329254 1.2870746 1.4078536 1.4078536 1.4771425 :EIG00061: 1.5350734 1.5642328 1.5783072 1.5904340 1.5904340 :EIG00066: 1.6492838 1.8968904 1.9006771 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303300 0.344889 2.00000000 :BAN00027: 27 0.318624 0.361783 2.00000000 :BAN00028: 28 0.334938 0.394162 2.00000000 :BAN00029: 29 0.367761 0.420073 2.00000000 :BAN00030: 30 0.402451 0.457306 2.00000000 :BAN00031: 31 0.411780 0.497102 2.00000000 :BAN00032: 32 0.425800 0.502782 2.00000000 :BAN00033: 33 0.449680 0.531392 1.94062433 :BAN00034: 34 0.462214 0.532141 1.86466758 :BAN00035: 35 0.479121 0.605977 0.12704330 :BAN00036: 36 0.486064 0.632955 0.06766478 :BAN00037: 37 0.561193 0.719131 0.00000000 :BAN00038: 38 0.568539 0.725718 0.00000000 :BAN00039: 39 0.688510 0.842961 0.00000000 :BAN00040: 40 0.754847 0.907346 0.00000000 :BAN00041: 41 0.839309 0.960783 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072006 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.246637 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3084 0.0000 1.2825 1.2631 1.1795 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.0997 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.962784 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803406 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3576 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5724 0.3161 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.334846 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431399909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2477925938 = 26.1897843578 sum_i Sigma_oo(i)*n(i)/2= 82.0187802167 *n/2= 82.0607046146 :EORB -0.707485079848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325946208 Ry :2S 001: 2S -431.308729079 Ry :2PP001: 2P* -406.201364185 Ry :2P 001: 2P -378.143443105 Ry :3S 001: 3S -90.233111796 Ry :3PP001: 3P* -79.700258324 Ry :3P 001: 3P -74.276829851 Ry :3DD001: 3D* -55.807435076 Ry :3D 001: 3D -54.651427772 Ry :4S 001: 4S -16.878386667 Ry :4PP001: 4P* -13.050295275 Ry :4P 001: 4P -11.920139969 Ry :4DD001: 4D* -5.670401317 Ry :4D 001: 4D -5.478334966 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280522150 Ry :2S 002: 2S -59.205198736 Ry :2PP002: 2P* -50.907359571 Ry :2P 002: 2P -49.989941224 Ry :3S 002: 3S -5.874027363 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.331 0.000 0.000 -452.331 :1S 003: 1S -860.107085147 Ry :2S 003: 2S -108.239750851 Ry :2PP003: 2P* -96.596279383 Ry :2P 003: 2P -93.908997874 Ry :3S 003: 3S -12.996948652 Ry :3PP003: 3P* -9.085920460 Ry :3P 003: 3P -8.716879461 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896934 0.000000 485343.552398 485746.449332 :RTO002: 2 6.070415 0.000000 15302.945306 15309.015721 :RTO003: 3 40.991929 0.000000 36570.167151 36611.159080 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347406 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554752 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345928 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027601 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001714 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006192 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001530 :DIS : CHARGE DISTANCE ( 0.0006192 for atom 2 spin 1) 0.0003432 :BIG check (qbig,qrms,qtot) 0.206D-03 0.290D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66637 DISTAN 0.0001330 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002179 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 0.9827 Expected 0.0099 Next 0.0066 All 0.9835 :INFO : Bounds 0.101D+00 0.200D+00 0.152D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.761 RED 0.983 PRED 0.010 NEXT 0.007 :INFO : DMIXM and Projections 0.101D+00 0.656D-02 :DIRP : |BROYD|= 0.180D-04 |PRATT|= 0.265D-03 ANGLE= 119.0 DEGREES :DIRB : |BROYD|= 0.380D-04 |PRATT|= 0.104D-02 ANGLE= 101.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345936 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992281 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.563 0.000 0.000 121.563 partial forces TOTAL FORCE 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 0.000 121.563 partial forces TOTAL FORCE WITH 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 121.563000000 partial forces ------- Ba122.scf0 -------- --------- :ITE685:685. 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 = 0.17810E+00 :EFG001: EFG = -8.26525 *10**21 V / m**2 V20 TOT/SRF= -7.15792 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13263 0.00000 0.00000 4.13263 0.00000 0.00000 0.00000 4.13263 0.00000 0.00000 4.13263 0.00000 0.00000 0.00000 -8.26525 0.00000 0.00000 -8.26525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 1.04708 *10**21 V / m**2 V20 TOT/SRF= 0.90680 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52354 0.00000 0.00000 -0.52354 0.00000 0.00000 0.00000 -0.52354 0.00000 0.00000 -0.52354 0.00000 0.00000 0.00000 1.04708 0.00000 0.00000 1.04708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.28735 *10**21 V / m**2 V20 TOT/SRF= -0.24885 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14367 0.00000 0.00000 0.14367 0.00000 0.00000 0.00000 0.14367 0.00000 0.00000 0.14367 0.00000 0.00000 0.00000 -0.28735 0.00000 0.00000 -0.28735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.955 0.000 0.000 573.955 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112566E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041966E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041966E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862064E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862064E-03 :DEN : DENSITY INTEGRALS = -12241.306749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74007 v5,v5c,v5x -1.51974 -0.77967 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07959 -0.76242 v5,v5c,v5x -1.84201 -1.07959 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848472 -3.3848472 -3.3798444 -3.3798444 -3.3766941 :EIG00006: -3.3756123 -2.0032533 -2.0032456 -2.0032456 -2.0032356 :EIG00011: -2.0032356 -2.0031907 -2.0023600 -2.0023089 -2.0022331 :EIG00016: -2.0021615 -1.4608119 -0.4017707 -0.3577570 -0.3577570 :EIG00021: -0.3150767 -0.1766444 0.1965049 0.2981404 0.3115607 :EIG00026: 0.3115607 0.3517874 0.3780453 0.3780453 0.4541343 :EIG00031: 0.4580702 0.4970065 0.5174202 0.5174202 0.5409162 :EIG00036: 0.6199748 0.7191303 0.7257184 0.7257184 0.7897436 :EIG00041: 0.8522389 0.8795739 0.9021740 0.9596318 0.9596318 :EIG00046: 0.9784059 1.1287991 1.1331779 1.1331779 1.1676765 :EIG00051: 1.1895774 1.1952118 1.1960123 1.1960123 1.2329253 :EIG00056: 1.2329253 1.2870751 1.4078538 1.4078538 1.4771420 :EIG00061: 1.5350736 1.5642327 1.5783068 1.5904345 1.5904345 :EIG00066: 1.6492844 1.8968900 1.9006768 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303299 0.344889 2.00000000 :BAN00027: 27 0.318623 0.361783 2.00000000 :BAN00028: 28 0.334937 0.394161 2.00000000 :BAN00029: 29 0.367761 0.420072 2.00000000 :BAN00030: 30 0.402451 0.457305 2.00000000 :BAN00031: 31 0.411779 0.497101 2.00000000 :BAN00032: 32 0.425800 0.502782 2.00000000 :BAN00033: 33 0.449679 0.531392 1.94062523 :BAN00034: 34 0.462213 0.532140 1.86466830 :BAN00035: 35 0.479120 0.605978 0.12704248 :BAN00036: 36 0.486064 0.632955 0.06766399 :BAN00037: 37 0.561192 0.719130 0.00000000 :BAN00038: 38 0.568538 0.725718 0.00000000 :BAN00039: 39 0.688511 0.842961 0.00000000 :BAN00040: 40 0.754848 0.907347 0.00000000 :BAN00041: 41 0.839309 0.960783 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072003 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.246618 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3084 0.0000 1.2825 1.2631 1.1795 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.0997 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.962577 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803407 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5724 0.3161 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.334886 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431423791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2477925938 = 26.1897843578 sum_i Sigma_oo(i)*n(i)/2= 82.0187802167 *n/2= 82.0607046146 :EORB -0.707485079848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325944644 Ry :2S 001: 2S -431.308727626 Ry :2PP001: 2P* -406.201362709 Ry :2P 001: 2P -378.143441637 Ry :3S 001: 3S -90.233110483 Ry :3PP001: 3P* -79.700257005 Ry :3P 001: 3P -74.276828537 Ry :3DD001: 3D* -55.807433748 Ry :3D 001: 3D -54.651426446 Ry :4S 001: 4S -16.878385323 Ry :4PP001: 4P* -13.050293924 Ry :4P 001: 4P -11.920138611 Ry :4DD001: 4D* -5.670399943 Ry :4D 001: 4D -5.478333590 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280521411 Ry :2S 002: 2S -59.205198295 Ry :2PP002: 2P* -50.907359087 Ry :2P 002: 2P -49.989940744 Ry :3S 002: 3S -5.874027603 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.365 0.000 0.000 -452.365 :1S 003: 1S -860.107085564 Ry :2S 003: 2S -108.239751394 Ry :2PP003: 2P* -96.596279902 Ry :2P 003: 2P -93.908998397 Ry :3S 003: 3S -12.996949443 Ry :3PP003: 3P* -9.085921249 Ry :3P 003: 3P -8.716880254 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896869 0.000000 485343.552386 485746.449255 :RTO002: 2 6.070424 0.000000 15302.945288 15309.015712 :RTO003: 3 40.991947 0.000000 36570.167143 36611.159090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696086 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347449 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345936 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006225 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001513 :DIS : CHARGE DISTANCE ( 0.0006225 for atom 2 spin 1) 0.0003444 :BIG check (qbig,qrms,qtot) 0.208D-03 0.292D-03 0.344D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66638 DISTAN 0.0001335 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002183 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 1.0027 Expected 0.0066 Next 0.1687 All 1.0018 :INFO : Bounds 0.101D+00 0.200D+00 0.593D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 1.003 PRED 0.007 NEXT 0.169 :INFO : DMIXM and Projections 0.101D+00 0.169D+00 :DIRP : |BROYD|= 0.214D-02 |PRATT|= 0.266D-03 ANGLE= 27.5 DEGREES :DIRB : |BROYD|= 0.681D-02 |PRATT|= 0.104D-02 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698135 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346736 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992282 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.590 0.000 0.000 121.590 partial forces TOTAL FORCE 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 0.000 121.590 partial forces TOTAL FORCE WITH 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 121.590000000 partial forces ------- Ba122.scf0 -------- --------- :ITE686:686. 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 = 0.17801E+00 :EFG001: EFG = -8.28701 *10**21 V / m**2 V20 TOT/SRF= -7.17677 -0.04183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14351 0.00000 0.00000 4.14351 0.00000 0.00000 0.00000 4.14351 0.00000 0.00000 4.14351 0.00000 0.00000 0.00000 -8.28701 0.00000 0.00000 -8.28701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.00210 *10**21 V / m**2 V20 TOT/SRF= 0.86785 -0.03019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50105 0.00000 0.00000 -0.50105 0.00000 0.00000 0.00000 -0.50105 0.00000 0.00000 -0.50105 0.00000 0.00000 0.00000 1.00210 0.00000 0.00000 1.00210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.35506 *10**21 V / m**2 V20 TOT/SRF= -0.30749 -0.00702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17753 0.00000 0.00000 0.17753 0.00000 0.00000 0.00000 0.17753 0.00000 0.00000 0.17753 0.00000 0.00000 0.00000 -0.35506 0.00000 0.00000 -0.35506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.761 0.000 0.000 574.761 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112722E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112722E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038248E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854708E-03 :DEN : DENSITY INTEGRALS = -12241.293741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51980 -0.77974 -0.74006 v5,v5c,v5x -1.51980 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07952 -0.76243 v5,v5c,v5x -1.84195 -1.07952 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849897 -3.3849897 -3.3799877 -3.3799877 -3.3765545 :EIG00006: -3.3754727 -2.0033368 -2.0033110 -2.0033110 -2.0033010 :EIG00011: -2.0033010 -2.0032741 -2.0024435 -2.0023673 -2.0023166 :EIG00016: -2.0022199 -1.4608928 -0.4018216 -0.3578458 -0.3578458 :EIG00021: -0.3150811 -0.1766678 0.1965006 0.2980782 0.3115821 :EIG00026: 0.3115821 0.3516718 0.3780509 0.3780509 0.4541935 :EIG00031: 0.4581585 0.4968648 0.5174370 0.5174370 0.5407595 :EIG00036: 0.6199116 0.7190972 0.7257012 0.7257012 0.7897371 :EIG00041: 0.8522029 0.8796034 0.9021431 0.9595880 0.9595880 :EIG00046: 0.9783255 1.1288308 1.1331032 1.1331032 1.1676032 :EIG00051: 1.1895294 1.1951502 1.1959542 1.1959542 1.2328996 :EIG00056: 1.2328996 1.2870541 1.4078240 1.4078240 1.4771380 :EIG00061: 1.5350508 1.5642188 1.5782694 1.5904014 1.5904014 :EIG00066: 1.6492488 1.8969180 1.9006955 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303319 0.344888 2.00000000 :BAN00027: 27 0.318620 0.361737 2.00000000 :BAN00028: 28 0.334919 0.394189 2.00000000 :BAN00029: 29 0.367749 0.420005 2.00000000 :BAN00030: 30 0.402444 0.457382 2.00000000 :BAN00031: 31 0.411798 0.496959 2.00000000 :BAN00032: 32 0.425782 0.502753 2.00000000 :BAN00033: 33 0.449673 0.531407 1.94065794 :BAN00034: 34 0.462252 0.532156 1.86427167 :BAN00035: 35 0.479149 0.605951 0.12706441 :BAN00036: 36 0.486034 0.632914 0.06800598 :BAN00037: 37 0.561144 0.719097 0.00000000 :BAN00038: 38 0.568480 0.725701 0.00000000 :BAN00039: 39 0.688455 0.842952 0.00000000 :BAN00040: 40 0.754793 0.907282 0.00000000 :BAN00041: 41 0.839251 0.960741 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072135 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1988 0.3778 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.246452 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1760 0.0268 2.1246 4.3084 0.0000 1.2818 1.2641 1.1801 2.4500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3151 6.0997 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.051761 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5725 0.3161 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.328655 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434387018 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2477925938 = 26.1897843578 sum_i Sigma_oo(i)*n(i)/2= 82.0187802167 *n/2= 82.0607046146 :EORB -0.707485079848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326043099 Ry :2S 001: 2S -431.308820062 Ry :2PP001: 2P* -406.201456607 Ry :2P 001: 2P -378.143535042 Ry :3S 001: 3S -90.233189509 Ry :3PP001: 3P* -79.700336645 Ry :3P 001: 3P -74.276907604 Ry :3DD001: 3D* -55.807514576 Ry :3D 001: 3D -54.651507058 Ry :4S 001: 4S -16.878457361 Ry :4PP001: 4P* -13.050366116 Ry :4P 001: 4P -11.920210847 Ry :4DD001: 4D* -5.670472831 Ry :4D 001: 4D -5.478406534 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280618305 Ry :2S 002: 2S -59.205326647 Ry :2PP002: 2P* -50.907484923 Ry :2P 002: 2P -49.990066773 Ry :3S 002: 3S -5.874084067 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.008 0.000 0.000 -453.008 :1S 003: 1S -860.107232132 Ry :2S 003: 2S -108.239867278 Ry :2PP003: 2P* -96.596400714 Ry :2P 003: 2P -93.909118555 Ry :3S 003: 3S -12.997023864 Ry :3PP003: 3P* -9.085995482 Ry :3P 003: 3P -8.716953856 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899045 0.000000 485343.554409 485746.453454 :RTO002: 2 6.069627 0.000000 15302.946669 15309.016297 :RTO003: 3 40.992570 0.000000 36570.169407 36611.161976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498039 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346814 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698135 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346736 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000674 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000824 :DIS : CHARGE DISTANCE ( 0.0000824 for atom 3 spin 1) 0.0000723 :BIG check (qbig,qrms,qtot) 0.275D-04 0.515D-04 0.723D-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 15.66575 DISTAN 0.0000460 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000268 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 0.2586 Expected 0.1687 Next 0.9947 All 0.1443 :INFO : Bounds 0.200D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.441 RED 0.259 PRED 0.169 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.870D-04 |PRATT|= 0.835D-04 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.149D-03 ANGLE= 20.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992244 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.753 0.000 0.000 121.753 partial forces TOTAL FORCE 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 0.000 121.753 partial forces TOTAL FORCE WITH 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 121.753000000 partial forces ------- Ba122.scf0 -------- --------- :ITE687:687. 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 = 0.17801E+00 :EFG001: EFG = -8.28807 *10**21 V / m**2 V20 TOT/SRF= -7.17768 -0.04183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14403 0.00000 0.00000 4.14403 0.00000 0.00000 0.00000 4.14403 0.00000 0.00000 4.14403 0.00000 0.00000 0.00000 -8.28807 0.00000 0.00000 -8.28807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.00111 *10**21 V / m**2 V20 TOT/SRF= 0.86699 -0.03020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50056 0.00000 0.00000 -0.50056 0.00000 0.00000 0.00000 -0.50056 0.00000 0.00000 -0.50056 0.00000 0.00000 0.00000 1.00111 0.00000 0.00000 1.00111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.35417 *10**21 V / m**2 V20 TOT/SRF= -0.30672 -0.00702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17708 0.00000 0.00000 0.17708 0.00000 0.00000 0.00000 0.17708 0.00000 0.00000 0.17708 0.00000 0.00000 0.00000 -0.35417 0.00000 0.00000 -0.35417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.991 0.000 0.000 574.991 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112851E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112851E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038163E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854758E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854758E-03 :DEN : DENSITY INTEGRALS = -12241.293837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51980 -0.77974 -0.74006 v5,v5c,v5x -1.51980 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07952 -0.76243 v5,v5c,v5x -1.84195 -1.07952 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849937 -3.3849937 -3.3799916 -3.3799916 -3.3765550 :EIG00006: -3.3754732 -2.0033317 -2.0033063 -2.0033063 -2.0032963 :EIG00011: -2.0032963 -2.0032691 -2.0024384 -2.0023627 -2.0023115 :EIG00016: -2.0022153 -1.4608947 -0.4018220 -0.3578474 -0.3578474 :EIG00021: -0.3150810 -0.1766680 0.1965009 0.2980763 0.3115816 :EIG00026: 0.3115816 0.3516685 0.3780507 0.3780507 0.4541938 :EIG00031: 0.4581584 0.4968608 0.5174363 0.5174363 0.5407555 :EIG00036: 0.6199130 0.7190973 0.7257016 0.7257016 0.7897376 :EIG00041: 0.8522034 0.8796039 0.9021417 0.9595876 0.9595876 :EIG00046: 0.9783251 1.1288324 1.1331015 1.1331015 1.1676012 :EIG00051: 1.1895273 1.1951485 1.1959520 1.1959520 1.2329001 :EIG00056: 1.2329001 1.2870557 1.4078225 1.4078225 1.4771374 :EIG00061: 1.5350506 1.5642193 1.5782693 1.5904008 1.5904008 :EIG00066: 1.6492482 1.8969179 1.9006952 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303319 0.344889 2.00000000 :BAN00027: 27 0.318620 0.361736 2.00000000 :BAN00028: 28 0.334918 0.394188 2.00000000 :BAN00029: 29 0.367748 0.420002 2.00000000 :BAN00030: 30 0.402442 0.457381 2.00000000 :BAN00031: 31 0.411797 0.496955 2.00000000 :BAN00032: 32 0.425781 0.502753 2.00000000 :BAN00033: 33 0.449672 0.531407 1.94066178 :BAN00034: 34 0.462251 0.532155 1.86426557 :BAN00035: 35 0.479147 0.605951 0.12706500 :BAN00036: 36 0.486032 0.632914 0.06800765 :BAN00037: 37 0.561142 0.719097 0.00000000 :BAN00038: 38 0.568477 0.725702 0.00000000 :BAN00039: 39 0.688456 0.842952 0.00000000 :BAN00040: 40 0.754793 0.907282 0.00000000 :BAN00041: 41 0.839251 0.960741 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3111 0.1987 0.3779 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.228515 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036190 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1768 0.0268 2.1246 4.3083 0.0000 1.2783 1.2587 1.1828 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3693 0.3151 6.1005 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 0.975825 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803050 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3160 0.0572 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.368711 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.436222877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2237129919 = 26.1859738125 sum_i Sigma_oo(i)*n(i)/2= 81.9949159589 *n/2= 81.9621637564 :EORB -0.696539476102 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326044981 Ry :2S 001: 2S -431.308822783 Ry :2PP001: 2P* -406.201459138 Ry :2P 001: 2P -378.143537638 Ry :3S 001: 3S -90.233193738 Ry :3PP001: 3P* -79.700340806 Ry :3P 001: 3P -74.276911823 Ry :3DD001: 3D* -55.807518616 Ry :3D 001: 3D -54.651511120 Ry :4S 001: 4S -16.878461892 Ry :4PP001: 4P* -13.050370596 Ry :4P 001: 4P -11.920215283 Ry :4DD001: 4D* -5.670477097 Ry :4D 001: 4D -5.478410779 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280624103 Ry :2S 002: 2S -59.205332054 Ry :2PP002: 2P* -50.907490433 Ry :2P 002: 2P -49.990072273 Ry :3S 002: 3S -5.874087041 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.170 0.000 0.000 -453.170 :1S 003: 1S -860.107215510 Ry :2S 003: 2S -108.239854399 Ry :2PP003: 2P* -96.596387167 Ry :2P 003: 2P -93.909105097 Ry :3S 003: 3S -12.997018615 Ry :3PP003: 3P* -9.085990280 Ry :3P 003: 3P -8.716948783 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899034 0.000000 485343.554240 485746.453274 :RTO002: 2 6.068415 0.000000 15302.946725 15309.015139 :RTO003: 3 40.990793 0.000000 36570.169094 36611.159887 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353039 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004535 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004039 :DIS : CHARGE DISTANCE ( 0.0004535 for atom 2 spin 1) 0.0003652 :BIG check (qbig,qrms,qtot) 0.151D-03 0.274D-03 0.365D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66577 DISTAN 0.0002083 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004809 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 13.0851 Expected 0.9947 Next 0.0663 All 14.9948 :INFO : Bounds 0.503D-01 0.200D+00 0.151D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.491 RED 13.085 PRED 0.995 NEXT 0.066 :INFO : DMIXM and Projections 0.503D-01 0.663D-01 :DIRP : |BROYD|= 0.500D-04 |PRATT|= 0.192D-03 ANGLE= 102.6 DEGREES :DIRB : |BROYD|= 0.827D-04 |PRATT|= 0.112D-02 ANGLE= 100.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346746 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983168 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.821 0.000 0.000 121.821 partial forces TOTAL FORCE 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 0.000 121.821 partial forces TOTAL FORCE WITH 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 121.821000000 partial forces ------- Ba122.scf0 -------- --------- :ITE688:688. 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 = 0.17801E+00 :EFG001: EFG = -8.28750 *10**21 V / m**2 V20 TOT/SRF= -7.17719 -0.04183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14375 0.00000 0.00000 4.14375 0.00000 0.00000 0.00000 4.14375 0.00000 0.00000 4.14375 0.00000 0.00000 0.00000 -8.28750 0.00000 0.00000 -8.28750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.00128 *10**21 V / m**2 V20 TOT/SRF= 0.86714 -0.03020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50064 0.00000 0.00000 -0.50064 0.00000 0.00000 0.00000 -0.50064 0.00000 0.00000 -0.50064 0.00000 0.00000 0.00000 1.00128 0.00000 0.00000 1.00128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.35499 *10**21 V / m**2 V20 TOT/SRF= -0.30743 -0.00702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17750 0.00000 0.00000 0.17750 0.00000 0.00000 0.00000 0.17750 0.00000 0.00000 0.17750 0.00000 0.00000 0.00000 -0.35499 0.00000 0.00000 -0.35499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.870 0.000 0.000 574.870 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112796E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038192E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038192E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854690E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854690E-03 :DEN : DENSITY INTEGRALS = -12241.293717 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51980 -0.77974 -0.74006 v5,v5c,v5x -1.51980 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07952 -0.76243 v5,v5c,v5x -1.84195 -1.07952 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849927 -3.3849927 -3.3799906 -3.3799906 -3.3765543 :EIG00006: -3.3754725 -2.0033345 -2.0033088 -2.0033088 -2.0032988 :EIG00011: -2.0032988 -2.0032719 -2.0024412 -2.0023652 -2.0023143 :EIG00016: -2.0022178 -1.4608941 -0.4018221 -0.3578470 -0.3578470 :EIG00021: -0.3150810 -0.1766680 0.1965007 0.2980769 0.3115819 :EIG00026: 0.3115819 0.3516694 0.3780508 0.3780508 0.4541938 :EIG00031: 0.4581587 0.4968619 0.5174366 0.5174366 0.5407565 :EIG00036: 0.6199120 0.7190971 0.7257013 0.7257013 0.7897373 :EIG00041: 0.8522030 0.8796037 0.9021422 0.9595876 0.9595876 :EIG00046: 0.9783250 1.1288317 1.1331020 1.1331020 1.1676019 :EIG00051: 1.1895281 1.1951491 1.1959529 1.1959529 1.2328997 :EIG00056: 1.2328997 1.2870548 1.4078232 1.4078232 1.4771377 :EIG00061: 1.5350506 1.5642189 1.5782691 1.5904010 1.5904010 :EIG00066: 1.6492484 1.8969182 1.9006955 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303319 0.344889 2.00000000 :BAN00027: 27 0.318620 0.361737 2.00000000 :BAN00028: 28 0.334918 0.394188 2.00000000 :BAN00029: 29 0.367749 0.420003 2.00000000 :BAN00030: 30 0.402443 0.457382 2.00000000 :BAN00031: 31 0.411797 0.496956 2.00000000 :BAN00032: 32 0.425781 0.502753 2.00000000 :BAN00033: 33 0.449673 0.531407 1.94066020 :BAN00034: 34 0.462251 0.532155 1.86426666 :BAN00035: 35 0.479148 0.605951 0.12706524 :BAN00036: 36 0.486033 0.632914 0.06800790 :BAN00037: 37 0.561143 0.719097 0.00000000 :BAN00038: 38 0.568478 0.725701 0.00000000 :BAN00039: 39 0.688455 0.842952 0.00000000 :BAN00040: 40 0.754793 0.907282 0.00000000 :BAN00041: 41 0.839251 0.960741 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3111 0.1987 0.3779 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.228381 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036180 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1768 0.0268 2.1246 4.3083 0.0000 1.2783 1.2587 1.1828 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3693 0.3151 6.1005 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 0.975751 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803053 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3160 0.0572 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.368674 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.436253668 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2237129919 = 26.1859738125 sum_i Sigma_oo(i)*n(i)/2= 81.9949159589 *n/2= 81.9621637564 :EORB -0.696539476102 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326044681 Ry :2S 001: 2S -431.308821962 Ry :2PP001: 2P* -406.201458433 Ry :2P 001: 2P -378.143536894 Ry :3S 001: 3S -90.233191986 Ry :3PP001: 3P* -79.700339096 Ry :3P 001: 3P -74.276910077 Ry :3DD001: 3D* -55.807516982 Ry :3D 001: 3D -54.651509472 Ry :4S 001: 4S -16.878459903 Ry :4PP001: 4P* -13.050368635 Ry :4P 001: 4P -11.920213343 Ry :4DD001: 4D* -5.670475247 Ry :4D 001: 4D -5.478408939 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280622647 Ry :2S 002: 2S -59.205330602 Ry :2PP002: 2P* -50.907488963 Ry :2P 002: 2P -49.990070805 Ry :3S 002: 3S -5.874086079 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.086 0.000 0.000 -453.086 :1S 003: 1S -860.107224174 Ry :2S 003: 2S -108.239861125 Ry :2PP003: 2P* -96.596394236 Ry :2P 003: 2P -93.909112120 Ry :3S 003: 3S -12.997021465 Ry :3PP003: 3P* -9.085993104 Ry :3P 003: 3P -8.716951542 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898923 0.000000 485343.554353 485746.453276 :RTO002: 2 6.068410 0.000000 15302.946713 15309.015123 :RTO003: 3 40.990798 0.000000 36570.169254 36611.160052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696551 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352942 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346746 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001135 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004061 :DIS : CHARGE DISTANCE ( 0.0004486 for atom 2 spin 1) 0.0003646 :BIG check (qbig,qrms,qtot) 0.150D-03 0.273D-03 0.365D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66576 DISTAN 0.0002090 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004810 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 1.0018 Expected 0.0663 Next 0.0390 All 1.0004 :INFO : Bounds 0.502D-01 0.200D+00 0.257D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.541 RED 1.002 PRED 0.066 NEXT 0.039 :INFO : DMIXM and Projections 0.502D-01 0.390D-01 :DIRP : |BROYD|= 0.424D-03 |PRATT|= 0.195D-03 ANGLE= 77.0 DEGREES :DIRB : |BROYD|= 0.689D-03 |PRATT|= 0.112D-02 ANGLE= 74.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697811 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983165 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.784 0.000 0.000 121.784 partial forces TOTAL FORCE 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 0.000 121.784 partial forces TOTAL FORCE WITH 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 121.784000000 partial forces ------- Ba122.scf0 -------- --------- :ITE689:689. 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 = 0.17802E+00 :EFG001: EFG = -8.29192 *10**21 V / m**2 V20 TOT/SRF= -7.18101 -0.04184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14596 0.00000 0.00000 4.14596 0.00000 0.00000 0.00000 4.14596 0.00000 0.00000 4.14596 0.00000 0.00000 0.00000 -8.29192 0.00000 0.00000 -8.29192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.00054 *10**21 V / m**2 V20 TOT/SRF= 0.86649 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50027 0.00000 0.00000 -0.50027 0.00000 0.00000 0.00000 -0.50027 0.00000 0.00000 -0.50027 0.00000 0.00000 0.00000 1.00054 0.00000 0.00000 1.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.34733 *10**21 V / m**2 V20 TOT/SRF= -0.30080 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17367 0.00000 0.00000 0.17367 0.00000 0.00000 0.00000 0.17367 0.00000 0.00000 0.17367 0.00000 0.00000 0.00000 -0.34733 0.00000 0.00000 -0.34733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.768 0.000 0.000 575.768 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113262E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113262E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038019E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855335E-03 :DEN : DENSITY INTEGRALS = -12241.295024 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51981 -0.77975 -0.74005 v5,v5c,v5x -1.51981 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76243 v5,v5c,v5x -1.84197 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849918 -3.3849918 -3.3799897 -3.3799897 -3.3765551 :EIG00006: -3.3754732 -2.0033124 -2.0032893 -2.0032893 -2.0032792 :EIG00011: -2.0032792 -2.0032497 -2.0024190 -2.0023465 -2.0022921 :EIG00016: -2.0021991 -1.4609000 -0.4018226 -0.3578512 -0.3578512 :EIG00021: -0.3150802 -0.1766675 0.1965027 0.2980762 0.3115835 :EIG00026: 0.3115835 0.3516692 0.3780526 0.3780526 0.4541965 :EIG00031: 0.4581603 0.4968616 0.5174383 0.5174383 0.5407574 :EIG00036: 0.6199188 0.7191002 0.7257062 0.7257062 0.7897394 :EIG00041: 0.8522064 0.8796063 0.9021413 0.9595881 0.9595881 :EIG00046: 0.9783251 1.1288371 1.1330970 1.1330970 1.1675956 :EIG00051: 1.1895211 1.1951434 1.1959453 1.1959453 1.2329036 :EIG00056: 1.2329036 1.2870616 1.4078184 1.4078184 1.4771361 :EIG00061: 1.5350509 1.5642216 1.5782733 1.5904000 1.5904000 :EIG00066: 1.6492475 1.8969162 1.9006940 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303321 0.344892 2.00000000 :BAN00027: 27 0.318621 0.361739 2.00000000 :BAN00028: 28 0.334919 0.394188 2.00000000 :BAN00029: 29 0.367750 0.420004 2.00000000 :BAN00030: 30 0.402443 0.457383 2.00000000 :BAN00031: 31 0.411797 0.496956 2.00000000 :BAN00032: 32 0.425783 0.502757 2.00000000 :BAN00033: 33 0.449673 0.531409 1.94066980 :BAN00034: 34 0.462252 0.532157 1.86427039 :BAN00035: 35 0.479148 0.605955 0.12706698 :BAN00036: 36 0.486034 0.632918 0.06800919 :BAN00037: 37 0.561143 0.719100 0.00000000 :BAN00038: 38 0.568479 0.725706 0.00000000 :BAN00039: 39 0.688460 0.842953 0.00000000 :BAN00040: 40 0.754796 0.907286 0.00000000 :BAN00041: 41 0.839255 0.960742 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072057 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3111 0.1987 0.3779 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.229505 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036212 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1768 0.0268 2.1246 4.3083 0.0000 1.2783 1.2587 1.1828 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3693 0.3151 6.1005 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 0.975193 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803042 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3160 0.0572 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.369153 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435836287 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2237129919 = 26.1859738125 sum_i Sigma_oo(i)*n(i)/2= 81.9949159589 *n/2= 81.9621637564 :EORB -0.696539476102 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326047146 Ry :2S 001: 2S -431.308828789 Ry :2PP001: 2P* -406.201464279 Ry :2P 001: 2P -378.143543071 Ry :3S 001: 3S -90.233206671 Ry :3PP001: 3P* -79.700353426 Ry :3P 001: 3P -74.276924714 Ry :3DD001: 3D* -55.807530676 Ry :3D 001: 3D -54.651523286 Ry :4S 001: 4S -16.878476839 Ry :4PP001: 4P* -13.050385358 Ry :4P 001: 4P -11.920229900 Ry :4DD001: 4D* -5.670491094 Ry :4D 001: 4D -5.478424706 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280623264 Ry :2S 002: 2S -59.205330947 Ry :2PP002: 2P* -50.907489422 Ry :2P 002: 2P -49.990071253 Ry :3S 002: 3S -5.874085755 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.722 0.000 0.000 -453.722 :1S 003: 1S -860.107156258 Ry :2S 003: 2S -108.239808736 Ry :2PP003: 2P* -96.596339121 Ry :2P 003: 2P -93.909057369 Ry :3S 003: 3S -12.996999345 Ry :3PP003: 3P* -9.085971174 Ry :3P 003: 3P -8.716930120 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899973 0.000000 485343.553367 485746.453340 :RTO002: 2 6.068442 0.000000 15302.946732 15309.015174 :RTO003: 3 40.990774 0.000000 36570.167974 36611.158748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353261 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697811 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000915 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004608 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003793 :DIS : CHARGE DISTANCE ( 0.0004608 for atom 2 spin 1) 0.0003543 :BIG check (qbig,qrms,qtot) 0.154D-03 0.268D-03 0.354D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66590 DISTAN 0.0002045 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004777 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 0.9858 Expected 0.0390 Next 0.0190 All 0.9926 :INFO : Bounds 0.506D-01 0.200D+00 0.526D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.595 RED 0.986 PRED 0.039 NEXT 0.019 :INFO : DMIXM and Projections 0.506D-01 0.190D-01 :DIRP : |BROYD|= 0.197D-03 |PRATT|= 0.195D-03 ANGLE= 81.9 DEGREES :DIRB : |BROYD|= 0.321D-03 |PRATT|= 0.112D-02 ANGLE= 91.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555731 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346941 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026354 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983177 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.046 0.000 0.000 122.046 partial forces TOTAL FORCE 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 0.000 122.046 partial forces TOTAL FORCE WITH 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 122.046000000 partial forces ------- Ba122.scf0 -------- --------- :ITE690:690. 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 = 0.17801E+00 :EFG001: EFG = -8.29469 *10**21 V / m**2 V20 TOT/SRF= -7.18341 -0.04185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14735 0.00000 0.00000 4.14735 0.00000 0.00000 0.00000 4.14735 0.00000 0.00000 4.14735 0.00000 0.00000 0.00000 -8.29469 0.00000 0.00000 -8.29469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 0.99919 *10**21 V / m**2 V20 TOT/SRF= 0.86532 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49959 0.00000 0.00000 -0.49959 0.00000 0.00000 0.00000 -0.49959 0.00000 0.00000 -0.49959 0.00000 0.00000 0.00000 0.99919 0.00000 0.00000 0.99919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.34527 *10**21 V / m**2 V20 TOT/SRF= -0.29901 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17263 0.00000 0.00000 0.17263 0.00000 0.00000 0.00000 0.17263 0.00000 0.00000 0.17263 0.00000 0.00000 0.00000 -0.34527 0.00000 0.00000 -0.34527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.121 0.000 0.000 576.121 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113505E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037862E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037862E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855450E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855450E-03 :DEN : DENSITY INTEGRALS = -12241.295377 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51982 -0.77976 -0.74005 v5,v5c,v5x -1.51982 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84197 -1.07954 -0.76243 v5,v5c,v5x -1.84197 -1.07954 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849889 -3.3849889 -3.3799868 -3.3799868 -3.3765470 :EIG00006: -3.3754651 -2.0033068 -2.0032844 -2.0032844 -2.0032744 :EIG00011: -2.0032744 -2.0032442 -2.0024134 -2.0023419 -2.0022865 :EIG00016: -2.0021945 -1.4609061 -0.4018251 -0.3578568 -0.3578568 :EIG00021: -0.3150792 -0.1766676 0.1965041 0.2980774 0.3115878 :EIG00026: 0.3115878 0.3516714 0.3780556 0.3780556 0.4542020 :EIG00031: 0.4581673 0.4968635 0.5174430 0.5174430 0.5407597 :EIG00036: 0.6199191 0.7191014 0.7257095 0.7257095 0.7897404 :EIG00041: 0.8522068 0.8796096 0.9021426 0.9595871 0.9595871 :EIG00046: 0.9783215 1.1288408 1.1330917 1.1330917 1.1675897 :EIG00051: 1.1895165 1.1951381 1.1959397 1.1959397 1.2329050 :EIG00056: 1.2329050 1.2870636 1.4078157 1.4078157 1.4771360 :EIG00061: 1.5350508 1.5642227 1.5782762 1.5903988 1.5903988 :EIG00066: 1.6492462 1.8969163 1.9006945 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303325 0.344894 2.00000000 :BAN00027: 27 0.318625 0.361741 2.00000000 :BAN00028: 28 0.334922 0.394193 2.00000000 :BAN00029: 29 0.367753 0.420007 2.00000000 :BAN00030: 30 0.402446 0.457389 2.00000000 :BAN00031: 31 0.411801 0.496958 2.00000000 :BAN00032: 32 0.425787 0.502759 2.00000000 :BAN00033: 33 0.449678 0.531413 1.94066551 :BAN00034: 34 0.462258 0.532161 1.86425409 :BAN00035: 35 0.479154 0.605957 0.12715899 :BAN00036: 36 0.486038 0.632920 0.06792141 :BAN00037: 37 0.561147 0.719101 0.00000000 :BAN00038: 38 0.568482 0.725709 0.00000000 :BAN00039: 39 0.688460 0.842954 0.00000000 :BAN00040: 40 0.754795 0.907286 0.00000000 :BAN00041: 41 0.839254 0.960741 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3111 0.1987 0.3779 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.230090 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036187 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1768 0.0268 2.1246 4.3083 0.0000 1.2783 1.2587 1.1828 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3693 0.3151 6.1005 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 0.976943 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803049 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3160 0.0572 0.4207 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.369317 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435634879 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2237129919 = 26.1859738125 sum_i Sigma_oo(i)*n(i)/2= 81.9949159589 *n/2= 81.9621637564 :EORB -0.696539476102 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326050389 Ry :2S 001: 2S -431.308834060 Ry :2PP001: 2P* -406.201469097 Ry :2P 001: 2P -378.143548042 Ry :3S 001: 3S -90.233215577 Ry :3PP001: 3P* -79.700362167 Ry :3P 001: 3P -74.276933601 Ry :3DD001: 3D* -55.807539121 Ry :3D 001: 3D -54.651531788 Ry :4S 001: 4S -16.878487122 Ry :4PP001: 4P* -13.050395569 Ry :4P 001: 4P -11.920240063 Ry :4DD001: 4D* -5.670501005 Ry :4D 001: 4D -5.478434591 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280618606 Ry :2S 002: 2S -59.205326948 Ry :2PP002: 2P* -50.907485387 Ry :2P 002: 2P -49.990067220 Ry :3S 002: 3S -5.874081188 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.987 0.000 0.000 -453.987 :1S 003: 1S -860.107134871 Ry :2S 003: 2S -108.239792880 Ry :2PP003: 2P* -96.596322306 Ry :2P 003: 2P -93.909040682 Ry :3S 003: 3S -12.996993763 Ry :3PP003: 3P* -9.085965647 Ry :3P 003: 3P -8.716924761 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900617 0.000000 485343.552859 485746.453475 :RTO002: 2 6.068420 0.000000 15302.946741 15309.015162 :RTO003: 3 40.990806 0.000000 36570.167514 36611.158320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696777 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353007 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022403 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555731 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346941 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026354 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004383 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003558 :DIS : CHARGE DISTANCE ( 0.0004383 for atom 2 spin 1) 0.0003325 :BIG check (qbig,qrms,qtot) 0.146D-03 0.254D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66596 DISTAN 0.0002026 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004766 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.9942 Expected 0.0190 Next 0.0176 All 0.9975 :INFO : Bounds 0.507D-01 0.200D+00 0.567D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.653 RED 0.994 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.507D-01 0.176D-01 :DIRP : |BROYD|= 0.294D-04 |PRATT|= 0.197D-03 ANGLE= 84.5 DEGREES :DIRB : |BROYD|= 0.445D-04 |PRATT|= 0.112D-02 ANGLE= 86.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697671 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346954 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026336 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983173 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.134 0.000 0.000 122.134 partial forces TOTAL FORCE 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 0.000 122.134 partial forces TOTAL FORCE WITH 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 122.134000000 partial forces ------- Ba122.scf0 -------- --------- :ITE691:691. 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 = 0.17801E+00 :EFG001: EFG = -8.29518 *10**21 V / m**2 V20 TOT/SRF= -7.18384 -0.04185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14759 0.00000 0.00000 4.14759 0.00000 0.00000 0.00000 4.14759 0.00000 0.00000 4.14759 0.00000 0.00000 0.00000 -8.29518 0.00000 0.00000 -8.29518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 0.99905 *10**21 V / m**2 V20 TOT/SRF= 0.86520 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49952 0.00000 0.00000 -0.49952 0.00000 0.00000 0.00000 -0.49952 0.00000 0.00000 -0.49952 0.00000 0.00000 0.00000 0.99905 0.00000 0.00000 0.99905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.34502 *10**21 V / m**2 V20 TOT/SRF= -0.29880 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17251 0.00000 0.00000 0.17251 0.00000 0.00000 0.00000 0.17251 0.00000 0.00000 0.17251 0.00000 0.00000 0.00000 -0.34502 0.00000 0.00000 -0.34502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.132 0.000 0.000 576.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113543E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113543E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037844E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855449E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855449E-03 :DEN : DENSITY INTEGRALS = -12241.295336 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51982 -0.77976 -0.74005 v5,v5c,v5x -1.51982 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84197 -1.07954 -0.76243 v5,v5c,v5x -1.84197 -1.07954 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849885 -3.3849885 -3.3799864 -3.3799864 -3.3765461 :EIG00006: -3.3754642 -2.0033076 -2.0032853 -2.0032853 -2.0032753 :EIG00011: -2.0032753 -2.0032450 -2.0024142 -2.0023428 -2.0022873 :EIG00016: -2.0021954 -1.4609066 -0.4018253 -0.3578574 -0.3578574 :EIG00021: -0.3150790 -0.1766676 0.1965043 0.2980777 0.3115884 :EIG00026: 0.3115884 0.3516719 0.3780560 0.3780560 0.4542026 :EIG00031: 0.4581681 0.4968639 0.5174436 0.5174436 0.5407601 :EIG00036: 0.6199190 0.7191015 0.7257097 0.7257097 0.7897406 :EIG00041: 0.8522068 0.8796100 0.9021429 0.9595870 0.9595870 :EIG00046: 0.9783209 1.1288413 1.1330912 1.1330912 1.1675893 :EIG00051: 1.1895162 1.1951377 1.1959394 1.1959394 1.2329052 :EIG00056: 1.2329052 1.2870637 1.4078157 1.4078157 1.4771362 :EIG00061: 1.5350509 1.5642230 1.5782767 1.5903988 1.5903988 :EIG00066: 1.6492462 1.8969164 1.9006946 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303326 0.344894 2.00000000 :BAN00027: 27 0.318625 0.361741 2.00000000 :BAN00028: 28 0.334923 0.394193 2.00000000 :BAN00029: 29 0.367753 0.420008 2.00000000 :BAN00030: 30 0.402446 0.457390 2.00000000 :BAN00031: 31 0.411802 0.496959 2.00000000 :BAN00032: 32 0.425787 0.502759 2.00000000 :BAN00033: 33 0.449678 0.531414 1.94066491 :BAN00034: 34 0.462259 0.532162 1.86425347 :BAN00035: 35 0.479155 0.605958 0.12715938 :BAN00036: 36 0.486039 0.632920 0.06792224 :BAN00037: 37 0.561148 0.719101 0.00000000 :BAN00038: 38 0.568483 0.725710 0.00000000 :BAN00039: 39 0.688460 0.842955 0.00000000 :BAN00040: 40 0.754795 0.907285 0.00000000 :BAN00041: 41 0.839254 0.960741 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3111 0.1987 0.3779 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.230202 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1768 0.0268 2.1246 4.3083 0.0000 1.2783 1.2587 1.1828 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3693 0.3151 6.1005 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 0.977096 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803051 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3160 0.0572 0.4207 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.369338 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435636026 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2237129919 = 26.1859738125 sum_i Sigma_oo(i)*n(i)/2= 81.9949159589 *n/2= 81.9621637564 :EORB -0.696539476102 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326049502 Ry :2S 001: 2S -431.308833485 Ry :2PP001: 2P* -406.201468454 Ry :2P 001: 2P -378.143547422 Ry :3S 001: 3S -90.233215587 Ry :3PP001: 3P* -79.700362149 Ry :3P 001: 3P -74.276933610 Ry :3DD001: 3D* -55.807539055 Ry :3D 001: 3D -54.651531732 Ry :4S 001: 4S -16.878487606 Ry :4PP001: 4P* -13.050396060 Ry :4P 001: 4P -11.920240568 Ry :4DD001: 4D* -5.670501529 Ry :4D 001: 4D -5.478435118 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280618522 Ry :2S 002: 2S -59.205326870 Ry :2PP002: 2P* -50.907485321 Ry :2P 002: 2P -49.990067153 Ry :3S 002: 3S -5.874080634 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.001 0.000 0.000 -454.001 :1S 003: 1S -860.107136120 Ry :2S 003: 2S -108.239794200 Ry :2PP003: 2P* -96.596323628 Ry :2P 003: 2P -93.909042004 Ry :3S 003: 3S -12.996994646 Ry :3PP003: 3P* -9.085966522 Ry :3P 003: 3P -8.716925624 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900655 0.000000 485343.552739 485746.453394 :RTO002: 2 6.068414 0.000000 15302.946752 15309.015166 :RTO003: 3 40.990820 0.000000 36570.167508 36611.158328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494116 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022422 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346954 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026336 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000725 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003524 :DIS : CHARGE DISTANCE ( 0.0004344 for atom 2 spin 1) 0.0003292 :BIG check (qbig,qrms,qtot) 0.145D-03 0.251D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66597 DISTAN 0.0002024 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004764 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.9992 Expected 0.0176 Next 0.0107 All 0.9995 :INFO : Bounds 0.508D-01 0.200D+00 0.936D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.712 RED 0.999 PRED 0.018 NEXT 0.011 :INFO : DMIXM and Projections 0.508D-01 0.107D-01 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.200D-03 ANGLE= 85.5 DEGREES :DIRB : |BROYD|= 0.236D-03 |PRATT|= 0.112D-02 ANGLE= 70.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697663 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026263 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983171 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.131 0.000 0.000 122.131 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 0.000 122.131 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 122.131000000 partial forces ------- Ba122.scf0 -------- --------- :ITE692:692. 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 = 0.17801E+00 :EFG001: EFG = -8.29745 *10**21 V / m**2 V20 TOT/SRF= -7.18580 -0.04185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14872 0.00000 0.00000 4.14872 0.00000 0.00000 0.00000 4.14872 0.00000 0.00000 4.14872 0.00000 0.00000 0.00000 -8.29745 0.00000 0.00000 -8.29745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51046E+00 :EFG002: EFG = 0.99908 *10**21 V / m**2 V20 TOT/SRF= 0.86523 -0.03025 V22 TOT/SRF= 0.00000 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 0.99908 0.00000 0.00000 0.99908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.34311 *10**21 V / m**2 V20 TOT/SRF= -0.29714 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17155 0.00000 0.00000 0.17155 0.00000 0.00000 0.00000 0.17155 0.00000 0.00000 0.17155 0.00000 0.00000 0.00000 -0.34311 0.00000 0.00000 -0.34311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.105 0.000 0.000 576.105 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113725E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113725E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037820E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855488E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855488E-03 :DEN : DENSITY INTEGRALS = -12241.295062 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77977 -0.77977 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51982 -0.77977 -0.74005 v5,v5c,v5x -1.51982 -0.77977 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07955 -0.76243 v5,v5c,v5x -1.84198 -1.07955 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849872 -3.3849872 -3.3799852 -3.3799852 -3.3765471 :EIG00006: -3.3754652 -2.0033133 -2.0032913 -2.0032913 -2.0032813 :EIG00011: -2.0032813 -2.0032507 -2.0024199 -2.0023490 -2.0022930 :EIG00016: -2.0022016 -1.4609063 -0.4018248 -0.3578574 -0.3578574 :EIG00021: -0.3150782 -0.1766673 0.1965046 0.2980792 0.3115894 :EIG00026: 0.3115894 0.3516743 0.3780571 0.3780571 0.4542026 :EIG00031: 0.4581683 0.4968657 0.5174446 0.5174446 0.5407621 :EIG00036: 0.6199199 0.7191016 0.7257097 0.7257097 0.7897414 :EIG00041: 0.8522074 0.8796110 0.9021440 0.9595880 0.9595880 :EIG00046: 0.9783202 1.1288425 1.1330916 1.1330916 1.1675900 :EIG00051: 1.1895172 1.1951384 1.1959403 1.1959403 1.2329059 :EIG00056: 1.2329059 1.2870640 1.4078169 1.4078169 1.4771372 :EIG00061: 1.5350525 1.5642249 1.5782788 1.5904001 1.5904001 :EIG00066: 1.6492475 1.8969163 1.9006952 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303327 0.344895 2.00000000 :BAN00027: 27 0.318627 0.361742 2.00000000 :BAN00028: 28 0.334924 0.394195 2.00000000 :BAN00029: 29 0.367754 0.420009 2.00000000 :BAN00030: 30 0.402447 0.457390 2.00000000 :BAN00031: 31 0.411803 0.496960 2.00000000 :BAN00032: 32 0.425788 0.502759 2.00000000 :BAN00033: 33 0.449679 0.531415 1.94066291 :BAN00034: 34 0.462259 0.532163 1.86425729 :BAN00035: 35 0.479155 0.605958 0.12715905 :BAN00036: 36 0.486040 0.632920 0.06792075 :BAN00037: 37 0.561149 0.719102 0.00000000 :BAN00038: 38 0.568484 0.725710 0.00000000 :BAN00039: 39 0.688461 0.842955 0.00000000 :BAN00040: 40 0.754796 0.907286 0.00000000 :BAN00041: 41 0.839254 0.960741 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3111 0.1987 0.3779 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.230782 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036179 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1768 0.0268 2.1246 4.3083 0.0000 1.2783 1.2587 1.1828 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3693 0.3151 6.1005 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 0.976398 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803056 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3160 0.0572 0.4207 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.369482 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435720270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2237129919 = 26.1859738125 sum_i Sigma_oo(i)*n(i)/2= 81.9949159589 *n/2= 81.9621637564 :EORB -0.696539476102 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326040048 Ry :2S 001: 2S -431.308825569 Ry :2PP001: 2P* -406.201460201 Ry :2P 001: 2P -378.143539284 Ry :3S 001: 3S -90.233210628 Ry :3PP001: 3P* -79.700357047 Ry :3P 001: 3P -74.276928653 Ry :3DD001: 3D* -55.807533701 Ry :3D 001: 3D -54.651526429 Ry :4S 001: 4S -16.878485532 Ry :4PP001: 4P* -13.050394062 Ry :4P 001: 4P -11.920238683 Ry :4DD001: 4D* -5.670499845 Ry :4D 001: 4D -5.478433468 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280621853 Ry :2S 002: 2S -59.205329585 Ry :2PP002: 2P* -50.907488179 Ry :2P 002: 2P -49.990069996 Ry :3S 002: 3S -5.874080351 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.020 0.000 0.000 -454.020 :1S 003: 1S -860.107148763 Ry :2S 003: 2S -108.239806057 Ry :2PP003: 2P* -96.596335722 Ry :2P 003: 2P -93.909054066 Ry :3S 003: 3S -12.997000994 Ry :3PP003: 3P* -9.085972803 Ry :3P 003: 3P -8.716931787 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900593 0.000000 485343.552065 485746.452658 :RTO002: 2 6.068398 0.000000 15302.946823 15309.015221 :RTO003: 3 40.990886 0.000000 36570.167578 36611.158464 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352935 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697663 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026263 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000706 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003429 :DIS : CHARGE DISTANCE ( 0.0004291 for atom 2 spin 1) 0.0003229 :BIG check (qbig,qrms,qtot) 0.143D-03 0.247D-03 0.323D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66603 DISTAN 0.0002018 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004748 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9969 Expected 0.0107 Next 0.0107 All 0.9966 :INFO : Bounds 0.509D-01 0.200D+00 0.932D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 3.775 RED 0.997 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.509D-01 0.107D-01 :DIRP : |BROYD|= 0.422D-05 |PRATT|= 0.204D-03 ANGLE= 79.7 DEGREES :DIRB : |BROYD|= 0.859D-05 |PRATT|= 0.112D-02 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983172 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.085 0.000 0.000 122.085 partial forces TOTAL FORCE 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 0.000 122.085 partial forces TOTAL FORCE WITH 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 122.085000000 partial forces ------- Ba122.scf0 -------- --------- :ITE693:693. 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 = 0.17801E+00 :EFG001: EFG = -8.29753 *10**21 V / m**2 V20 TOT/SRF= -7.18587 -0.04185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14876 0.00000 0.00000 4.14876 0.00000 0.00000 0.00000 4.14876 0.00000 0.00000 4.14876 0.00000 0.00000 0.00000 -8.29753 0.00000 0.00000 -8.29753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51046E+00 :EFG002: EFG = 0.99903 *10**21 V / m**2 V20 TOT/SRF= 0.86519 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49952 0.00000 0.00000 -0.49952 0.00000 0.00000 0.00000 -0.49952 0.00000 0.00000 -0.49952 0.00000 0.00000 0.00000 0.99903 0.00000 0.00000 0.99903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.34310 *10**21 V / m**2 V20 TOT/SRF= -0.29713 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17155 0.00000 0.00000 0.17155 0.00000 0.00000 0.00000 0.17155 0.00000 0.00000 0.17155 0.00000 0.00000 0.00000 -0.34310 0.00000 0.00000 -0.34310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.104 0.000 0.000 576.104 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113732E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113732E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037823E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037823E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855483E-03 :DEN : DENSITY INTEGRALS = -12241.295081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77977 -0.77977 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51982 -0.77977 -0.74005 v5,v5c,v5x -1.51982 -0.77977 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07955 -0.76243 v5,v5c,v5x -1.84198 -1.07955 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849872 -3.3849872 -3.3799852 -3.3799852 -3.3765470 :EIG00006: -3.3754651 -2.0033133 -2.0032913 -2.0032913 -2.0032813 :EIG00011: -2.0032813 -2.0032506 -2.0024199 -2.0023490 -2.0022930 :EIG00016: -2.0022016 -1.4609061 -0.4018247 -0.3578573 -0.3578573 :EIG00021: -0.3150782 -0.1766672 0.1965047 0.2980792 0.3115894 :EIG00026: 0.3115894 0.3516743 0.3780571 0.3780571 0.4542026 :EIG00031: 0.4581683 0.4968656 0.5174447 0.5174447 0.5407621 :EIG00036: 0.6199200 0.7191017 0.7257098 0.7257098 0.7897414 :EIG00041: 0.8522075 0.8796110 0.9021440 0.9595880 0.9595880 :EIG00046: 0.9783204 1.1288425 1.1330918 1.1330918 1.1675902 :EIG00051: 1.1895174 1.1951386 1.1959405 1.1959405 1.2329059 :EIG00056: 1.2329059 1.2870641 1.4078170 1.4078170 1.4771373 :EIG00061: 1.5350526 1.5642249 1.5782788 1.5904002 1.5904002 :EIG00066: 1.6492476 1.8969162 1.9006952 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303327 0.344895 2.00000000 :BAN00027: 27 0.318627 0.361742 2.00000000 :BAN00028: 28 0.334924 0.394195 2.00000000 :BAN00029: 29 0.367754 0.420009 2.00000000 :BAN00030: 30 0.402447 0.457391 2.00000000 :BAN00031: 31 0.411803 0.496960 2.00000000 :BAN00032: 32 0.425788 0.502760 2.00000000 :BAN00033: 33 0.449679 0.531415 1.94066293 :BAN00034: 34 0.462259 0.532163 1.86425717 :BAN00035: 35 0.479155 0.605958 0.12715907 :BAN00036: 36 0.486040 0.632920 0.06792083 :BAN00037: 37 0.561149 0.719102 0.00000000 :BAN00038: 38 0.568484 0.725710 0.00000000 :BAN00039: 39 0.688461 0.842955 0.00000000 :BAN00040: 40 0.754796 0.907286 0.00000000 :BAN00041: 41 0.839254 0.960741 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3111 0.1987 0.3779 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.230792 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036179 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1768 0.0268 2.1246 4.3083 0.0000 1.2783 1.2587 1.1828 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3693 0.3151 6.1005 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 0.976426 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803056 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3160 0.0572 0.4207 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.369478 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999991 :SUM : SUM OF EIGENVALUES = -77.435718529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2237129919 = 26.1859738125 sum_i Sigma_oo(i)*n(i)/2= 81.9949159589 *n/2= 81.9621637564 :EORB -0.696539476102 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326039826 Ry :2S 001: 2S -431.308825322 Ry :2PP001: 2P* -406.201459960 Ry :2P 001: 2P -378.143539041 Ry :3S 001: 3S -90.233210336 Ry :3PP001: 3P* -79.700356757 Ry :3P 001: 3P -74.276928362 Ry :3DD001: 3D* -55.807533415 Ry :3D 001: 3D -54.651526142 Ry :4S 001: 4S -16.878485244 Ry :4PP001: 4P* -13.050393776 Ry :4P 001: 4P -11.920238399 Ry :4DD001: 4D* -5.670499567 Ry :4D 001: 4D -5.478433191 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280621650 Ry :2S 002: 2S -59.205329428 Ry :2PP002: 2P* -50.907488014 Ry :2P 002: 2P -49.990069832 Ry :3S 002: 3S -5.874080312 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.019 0.000 0.000 -454.019 :1S 003: 1S -860.107148823 Ry :2S 003: 2S -108.239806092 Ry :2PP003: 2P* -96.596335762 Ry :2P 003: 2P -93.909054105 Ry :3S 003: 3S -12.997000960 Ry :3PP003: 3P* -9.085972769 Ry :3P 003: 3P -8.716931752 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900578 0.000000 485343.552068 485746.452646 :RTO002: 2 6.068399 0.000000 15302.946820 15309.015219 :RTO003: 3 40.990885 0.000000 36570.167578 36611.158464 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352930 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004288 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003430 :DIS : CHARGE DISTANCE ( 0.0004288 for atom 2 spin 1) 0.0003229 :BIG check (qbig,qrms,qtot) 0.143D-03 0.247D-03 0.323D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66603 DISTAN 0.0002017 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004746 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.9997 Expected 0.0107 Next 0.0108 All 0.9997 :INFO : Bounds 0.510D-01 0.200D+00 0.927D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.840 RED 1.000 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.510D-01 0.108D-01 :DIRP : |BROYD|= 0.157D-05 |PRATT|= 0.207D-03 ANGLE= 81.1 DEGREES :DIRB : |BROYD|= 0.301D-05 |PRATT|= 0.112D-02 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983173 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.085 0.000 0.000 122.085 partial forces TOTAL FORCE 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 0.000 122.085 partial forces TOTAL FORCE WITH 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 122.085000000 partial forces ------- Ba122.scf0 -------- --------- :ITE694:694. 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 = 0.17801E+00 :EFG001: EFG = -8.29755 *10**21 V / m**2 V20 TOT/SRF= -7.18589 -0.04185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14878 0.00000 0.00000 4.14878 0.00000 0.00000 0.00000 4.14878 0.00000 0.00000 4.14878 0.00000 0.00000 0.00000 -8.29755 0.00000 0.00000 -8.29755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51046E+00 :EFG002: EFG = 0.99902 *10**21 V / m**2 V20 TOT/SRF= 0.86518 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49951 0.00000 0.00000 -0.49951 0.00000 0.00000 0.00000 -0.49951 0.00000 0.00000 -0.49951 0.00000 0.00000 0.00000 0.99902 0.00000 0.00000 0.99902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.34309 *10**21 V / m**2 V20 TOT/SRF= -0.29712 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17154 0.00000 0.00000 0.17154 0.00000 0.00000 0.00000 0.17154 0.00000 0.00000 0.17154 0.00000 0.00000 0.00000 -0.34309 0.00000 0.00000 -0.34309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.103 0.000 0.000 576.103 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113734E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113734E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037824E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037824E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855482E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855482E-03 :DEN : DENSITY INTEGRALS = -12241.295085 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77977 -0.77977 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51982 -0.77977 -0.74005 v5,v5c,v5x -1.51982 -0.77977 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07955 -0.76243 v5,v5c,v5x -1.84198 -1.07955 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849872 -3.3849872 -3.3799852 -3.3799852 -3.3765470 :EIG00006: -3.3754651 -2.0033133 -2.0032913 -2.0032913 -2.0032813 :EIG00011: -2.0032813 -2.0032506 -2.0024198 -2.0023490 -2.0022929 :EIG00016: -2.0022016 -1.4609061 -0.4018247 -0.3578572 -0.3578572 :EIG00021: -0.3150782 -0.1766672 0.1965047 0.2980792 0.3115894 :EIG00026: 0.3115894 0.3516743 0.3780571 0.3780571 0.4542026 :EIG00031: 0.4581683 0.4968656 0.5174447 0.5174447 0.5407621 :EIG00036: 0.6199201 0.7191017 0.7257098 0.7257098 0.7897414 :EIG00041: 0.8522075 0.8796110 0.9021440 0.9595880 0.9595880 :EIG00046: 0.9783204 1.1288425 1.1330918 1.1330918 1.1675902 :EIG00051: 1.1895174 1.1951386 1.1959405 1.1959405 1.2329059 :EIG00056: 1.2329059 1.2870641 1.4078170 1.4078170 1.4771373 :EIG00061: 1.5350526 1.5642249 1.5782788 1.5904003 1.5904003 :EIG00066: 1.6492476 1.8969162 1.9006952 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303327 0.344895 2.00000000 :BAN00027: 27 0.318627 0.361742 2.00000000 :BAN00028: 28 0.334924 0.394195 2.00000000 :BAN00029: 29 0.367754 0.420009 2.00000000 :BAN00030: 30 0.402447 0.457391 2.00000000 :BAN00031: 31 0.411803 0.496960 2.00000000 :BAN00032: 32 0.425788 0.502760 2.00000000 :BAN00033: 33 0.449679 0.531415 1.94066294 :BAN00034: 34 0.462259 0.532163 1.86425716 :BAN00035: 35 0.479155 0.605958 0.12715907 :BAN00036: 36 0.486040 0.632920 0.06792083 :BAN00037: 37 0.561149 0.719102 0.00000000 :BAN00038: 38 0.568484 0.725710 0.00000000 :BAN00039: 39 0.688461 0.842955 0.00000000 :BAN00040: 40 0.754796 0.907287 0.00000000 :BAN00041: 41 0.839255 0.960741 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3111 0.1987 0.3779 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.230793 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036180 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1768 0.0268 2.1246 4.3083 0.0000 1.2783 1.2587 1.1828 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3693 0.3151 6.1005 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 0.976427 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803056 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3160 0.0572 0.4207 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.369479 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435716814 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2237129919 = 26.1859738125 sum_i Sigma_oo(i)*n(i)/2= 81.9949159589 *n/2= 81.9621637564 :EORB -0.696539476102 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326039763 Ry :2S 001: 2S -431.308825255 Ry :2PP001: 2P* -406.201459893 Ry :2P 001: 2P -378.143538974 Ry :3S 001: 3S -90.233210266 Ry :3PP001: 3P* -79.700356687 Ry :3P 001: 3P -74.276928291 Ry :3DD001: 3D* -55.807533345 Ry :3D 001: 3D -54.651526072 Ry :4S 001: 4S -16.878485180 Ry :4PP001: 4P* -13.050393712 Ry :4P 001: 4P -11.920238336 Ry :4DD001: 4D* -5.670499506 Ry :4D 001: 4D -5.478433130 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280621630 Ry :2S 002: 2S -59.205329414 Ry :2PP002: 2P* -50.907487999 Ry :2P 002: 2P -49.990069817 Ry :3S 002: 3S -5.874080313 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.019 0.000 0.000 -454.019 :1S 003: 1S -860.107148808 Ry :2S 003: 2S -108.239806080 Ry :2PP003: 2P* -96.596335750 Ry :2P 003: 2P -93.909054093 Ry :3S 003: 3S -12.997000941 Ry :3PP003: 3P* -9.085972750 Ry :3P 003: 3P -8.716931733 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900575 0.000000 485343.552068 485746.452644 :RTO002: 2 6.068399 0.000000 15302.946820 15309.015219 :RTO003: 3 40.990885 0.000000 36570.167580 36611.158465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352938 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003430 :DIS : CHARGE DISTANCE ( 0.0004293 for atom 2 spin 1) 0.0003231 :BIG check (qbig,qrms,qtot) 0.143D-03 0.247D-03 0.323D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66603 DISTAN 0.0002017 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004746 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 1.0000 Expected 0.0108 Next 0.0108 All 0.9999 :INFO : Bounds 0.510D-01 0.200D+00 0.926D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.910 RED 1.000 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.510D-01 0.108D-01 :DIRP : |BROYD|= 0.335D-04 |PRATT|= 0.211D-03 ANGLE= 85.0 DEGREES :DIRB : |BROYD|= 0.560D-04 |PRATT|= 0.112D-02 ANGLE= 67.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555757 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346995 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983172 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.084 0.000 0.000 122.084 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 0.000 122.084 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 122.084000000 partial forces ------- Ba122.scf0 -------- --------- :ITE695:695. 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 = 0.17801E+00 :EFG001: EFG = -8.29730 *10**21 V / m**2 V20 TOT/SRF= -7.18567 -0.04185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14865 0.00000 0.00000 4.14865 0.00000 0.00000 0.00000 4.14865 0.00000 0.00000 4.14865 0.00000 0.00000 0.00000 -8.29730 0.00000 0.00000 -8.29730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51046E+00 :EFG002: EFG = 0.99894 *10**21 V / m**2 V20 TOT/SRF= 0.86510 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49947 0.00000 0.00000 -0.49947 0.00000 0.00000 0.00000 -0.49947 0.00000 0.00000 -0.49947 0.00000 0.00000 0.00000 0.99894 0.00000 0.00000 0.99894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.34360 *10**21 V / m**2 V20 TOT/SRF= -0.29757 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17180 0.00000 0.00000 0.17180 0.00000 0.00000 0.00000 0.17180 0.00000 0.00000 0.17180 0.00000 0.00000 0.00000 -0.34360 0.00000 0.00000 -0.34360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.047 0.000 0.000 576.047 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113708E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037856E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855434E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855434E-03 :DEN : DENSITY INTEGRALS = -12241.295238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77977 -0.77977 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51982 -0.77977 -0.74005 v5,v5c,v5x -1.51982 -0.77977 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07954 -0.76243 v5,v5c,v5x -1.84198 -1.07954 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849848 -3.3849848 -3.3799827 -3.3799827 -3.3765442 :EIG00006: -3.3754623 -2.0033130 -2.0032908 -2.0032908 -2.0032808 :EIG00011: -2.0032808 -2.0032504 -2.0024196 -2.0023485 -2.0022927 :EIG00016: -2.0022010 -1.4609062 -0.4018250 -0.3578573 -0.3578573 :EIG00021: -0.3150780 -0.1766670 0.1965050 0.2980802 0.3115905 :EIG00026: 0.3115905 0.3516760 0.3780578 0.3780578 0.4542040 :EIG00031: 0.4581701 0.4968677 0.5174460 0.5174460 0.5407643 :EIG00036: 0.6199194 0.7191020 0.7257105 0.7257105 0.7897413 :EIG00041: 0.8522073 0.8796113 0.9021448 0.9595879 0.9595879 :EIG00046: 0.9783201 1.1288423 1.1330918 1.1330918 1.1675902 :EIG00051: 1.1895176 1.1951385 1.1959406 1.1959406 1.2329058 :EIG00056: 1.2329058 1.2870638 1.4078172 1.4078172 1.4771375 :EIG00061: 1.5350525 1.5642247 1.5782791 1.5904003 1.5904003 :EIG00066: 1.6492476 1.8969162 1.9006953 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303328 0.344895 2.00000000 :BAN00027: 27 0.318628 0.361743 2.00000000 :BAN00028: 28 0.334925 0.394196 2.00000000 :BAN00029: 29 0.367755 0.420011 2.00000000 :BAN00030: 30 0.402449 0.457392 2.00000000 :BAN00031: 31 0.411805 0.496962 2.00000000 :BAN00032: 32 0.425789 0.502760 2.00000000 :BAN00033: 33 0.449681 0.531416 1.94066102 :BAN00034: 34 0.462261 0.532165 1.86425676 :BAN00035: 35 0.479157 0.605959 0.12715970 :BAN00036: 36 0.486042 0.632921 0.06792252 :BAN00037: 37 0.561151 0.719102 0.00000000 :BAN00038: 38 0.568486 0.725710 0.00000000 :BAN00039: 39 0.688460 0.842955 0.00000000 :BAN00040: 40 0.754796 0.907286 0.00000000 :BAN00041: 41 0.839254 0.960741 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60053 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3111 0.1987 0.3779 0.0239 0.4466 :VZZ001: EFG INSIDE SPHERE 1 = -8.230689 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036163 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1768 0.0268 2.1246 4.3083 0.0000 1.2783 1.2587 1.1828 2.4570 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3693 0.3151 6.1005 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 0.976577 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803059 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3160 0.0572 0.4207 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.369466 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435650679 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2237129919 = 26.1859738125 sum_i Sigma_oo(i)*n(i)/2= 81.9949159589 *n/2= 81.9621637564 :EORB -0.696539476102 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326041442 Ry :2S 001: 2S -431.308826432 Ry :2PP001: 2P* -406.201461181 Ry :2P 001: 2P -378.143540224 Ry :3S 001: 3S -90.233210526 Ry :3PP001: 3P* -79.700356990 Ry :3P 001: 3P -74.276928554 Ry :3DD001: 3D* -55.807533722 Ry :3D 001: 3D -54.651526435 Ry :4S 001: 4S -16.878484893 Ry :4PP001: 4P* -13.050393427 Ry :4P 001: 4P -11.920238044 Ry :4DD001: 4D* -5.670499226 Ry :4D 001: 4D -5.478432850 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280617013 Ry :2S 002: 2S -59.205324965 Ry :2PP002: 2P* -50.907483495 Ry :2P 002: 2P -49.990065319 Ry :3S 002: 3S -5.874077604 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.979 0.000 0.000 -453.979 :1S 003: 1S -860.107149299 Ry :2S 003: 2S -108.239806095 Ry :2PP003: 2P* -96.596335837 Ry :2P 003: 2P -93.909054171 Ry :3S 003: 3S -12.997000550 Ry :3PP003: 3P* -9.085972363 Ry :3P 003: 3P -8.716931344 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900578 0.000000 485343.552227 485746.452805 :RTO002: 2 6.068397 0.000000 15302.946786 15309.015183 :RTO003: 3 40.990876 0.000000 36570.167665 36611.158541 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494305 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352767 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555757 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346995 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000692 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004193 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003418 :DIS : CHARGE DISTANCE ( 0.0004193 for atom 2 spin 1) 0.0003183 :BIG check (qbig,qrms,qtot) 0.140D-03 0.243D-03 0.318D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66601 DISTAN 0.0002015 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004737 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 0.9986 Expected 0.0108 Next 0.7176 All 0.9981 :INFO : Bounds 0.511D-01 0.200D+00 0.139D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.509 RED 0.999 PRED 0.011 NEXT 0.718 :INFO : DMIXM and Projections 0.511D-01 0.718D+00 :DIRP : |BROYD|= 0.610D-02 |PRATT|= 0.244D-03 ANGLE= 77.7 DEGREES :DIRB : |BROYD|= 0.126D-01 |PRATT|= 0.113D-02 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551348 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699884 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347416 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983168 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.068 0.000 0.000 122.068 partial forces TOTAL FORCE 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 0.000 122.068 partial forces TOTAL FORCE WITH 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 122.068000000 partial forces ------- Ba122.scf0 -------- --------- :ITE696:696. 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 = 0.17812E+00 :EFG001: EFG = -8.38243 *10**21 V / m**2 V20 TOT/SRF= -7.25939 -0.04162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19121 0.00000 0.00000 4.19121 0.00000 0.00000 0.00000 4.19121 0.00000 0.00000 4.19121 0.00000 0.00000 0.00000 -8.38243 0.00000 0.00000 -8.38243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 0.96285 *10**21 V / m**2 V20 TOT/SRF= 0.83386 -0.03020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48143 0.00000 0.00000 -0.48143 0.00000 0.00000 0.00000 -0.48143 0.00000 0.00000 -0.48143 0.00000 0.00000 0.00000 0.96285 0.00000 0.00000 0.96285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.31007 *10**21 V / m**2 V20 TOT/SRF= -0.26853 -0.00715 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15504 0.00000 0.00000 0.15504 0.00000 0.00000 0.00000 0.15504 0.00000 0.00000 0.15504 0.00000 0.00000 0.00000 -0.31007 0.00000 0.00000 -0.31007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.803 0.000 0.000 573.803 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120444E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120444E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042824E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042824E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851542E-03 :DEN : DENSITY INTEGRALS = -12241.318071 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77960 -0.77960 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07966 -1.07966 :VZERO:v0,v0c,v0x -1.51963 -0.77960 -0.74003 v5,v5c,v5x -1.51963 -0.77960 -0.74003 :VZERY:v0,v0c,v0x -1.84205 -1.07966 -0.76240 v5,v5c,v5x -1.84205 -1.07966 -0.76240 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849068 -3.3849068 -3.3799042 -3.3799042 -3.3764544 :EIG00006: -3.3753724 -2.0032514 -2.0032226 -2.0032226 -2.0032126 :EIG00011: -2.0032126 -2.0031887 -2.0023580 -2.0022799 -2.0022311 :EIG00016: -2.0021325 -1.4607265 -0.4017239 -0.3576842 -0.3576842 :EIG00021: -0.3150571 -0.1766208 0.1965551 0.2981050 0.3116276 :EIG00026: 0.3116276 0.3517195 0.3780855 0.3780855 0.4542590 :EIG00031: 0.4582088 0.4969125 0.5174936 0.5174936 0.5408330 :EIG00036: 0.6200494 0.7191493 0.7257729 0.7257729 0.7897629 :EIG00041: 0.8522960 0.8796359 0.9021427 0.9596534 0.9596534 :EIG00046: 0.9784449 1.1288615 1.1332800 1.1332800 1.1677765 :EIG00051: 1.1896696 1.1953120 1.1961041 1.1961041 1.2329335 :EIG00056: 1.2329335 1.2871474 1.4079145 1.4079145 1.4771958 :EIG00061: 1.5351241 1.5642912 1.5783222 1.5905226 1.5905226 :EIG00066: 1.6493586 1.8968745 1.9006792 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303363 0.344915 2.00000000 :BAN00027: 27 0.318662 0.361770 2.00000000 :BAN00028: 28 0.334960 0.394218 2.00000000 :BAN00029: 29 0.367787 0.420061 2.00000000 :BAN00030: 30 0.402476 0.457436 2.00000000 :BAN00031: 31 0.411833 0.497007 2.00000000 :BAN00032: 32 0.425842 0.502818 2.00000000 :BAN00033: 33 0.449729 0.531461 1.94063457 :BAN00034: 34 0.462317 0.532209 1.86424587 :BAN00035: 35 0.479222 0.606038 0.12715779 :BAN00036: 36 0.486091 0.632992 0.06796177 :BAN00037: 37 0.561213 0.719149 0.00000000 :BAN00038: 38 0.568547 0.725773 0.00000000 :BAN00039: 39 0.688579 0.842991 0.00000000 :BAN00040: 40 0.754883 0.907416 0.00000000 :BAN00041: 41 0.839360 0.960816 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3054 0.1874 0.3111 0.1987 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.241044 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036097 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1766 0.0268 2.1246 4.3083 0.0000 1.2783 1.2588 1.1827 2.4568 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2812 0.3693 0.3151 6.1003 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.980869 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803056 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3160 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.368784 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431045719 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2237129919 = 26.1859738125 sum_i Sigma_oo(i)*n(i)/2= 81.9949159589 *n/2= 81.9621637564 :EORB -0.696539476102 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325829620 Ry :2S 001: 2S -431.308590673 Ry :2PP001: 2P* -406.201230838 Ry :2P 001: 2P -378.143308065 Ry :3S 001: 3S -90.232935211 Ry :3PP001: 3P* -79.700083349 Ry :3P 001: 3P -74.276653662 Ry :3DD001: 3D* -55.807263054 Ry :3D 001: 3D -54.651255219 Ry :4S 001: 4S -16.878214307 Ry :4PP001: 4P* -13.050124775 Ry :4P 001: 4P -11.919971262 Ry :4DD001: 4D* -5.670238582 Ry :4D 001: 4D -5.478172981 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280382975 Ry :2S 002: 2S -59.205112961 Ry :2PP002: 2P* -50.907266812 Ry :2P 002: 2P -49.989849055 Ry :3S 002: 3S -5.873988162 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.230 0.000 0.000 -453.230 :1S 003: 1S -860.107130716 Ry :2S 003: 2S -108.239781336 Ry :2PP003: 2P* -96.596313219 Ry :2P 003: 2P -93.909031288 Ry :3S 003: 3S -12.996932520 Ry :3PP003: 3P* -9.085904658 Ry :3P 003: 3P -8.716862978 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.887969 0.000000 485343.555337 485746.443306 :RTO002: 2 6.069110 0.000000 15302.944487 15309.013596 :RTO003: 3 40.990325 0.000000 36570.170313 36611.160637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694874 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551348 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699884 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347416 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007712 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004371 :DIS : CHARGE DISTANCE ( 0.0007712 for atom 2 spin 1) 0.0005604 :BIG check (qbig,qrms,qtot) 0.257D-03 0.415D-03 0.560D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0002821 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002920 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 1.0813 Expected 0.7176 Next 0.9737 All 0.6670 :INFO : Bounds 0.765D-01 0.200D+00 0.103D+00 0.765D-01 :DIRM : MEMORY 8/8 RESCALE 4.227 RED 1.081 PRED 0.718 NEXT 0.974 :INFO : DMIXM and Projections 0.765D-01 0.974D+00 :DIRP : |BROYD|= 0.674D-03 |PRATT|= 0.479D-03 ANGLE= 78.4 DEGREES :DIRB : |BROYD|= 0.299D-02 |PRATT|= 0.113D-02 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550344 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700124 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347661 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983181 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 120.573 0.000 0.000 120.573 partial forces TOTAL FORCE 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 0.000 120.573 partial forces TOTAL FORCE WITH 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 120.573000000 partial forces ------- Ba122.scf0 -------- --------- :ITE697:697. 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 = 0.17812E+00 :EFG001: EFG = -8.38383 *10**21 V / m**2 V20 TOT/SRF= -7.26061 -0.04159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19191 0.00000 0.00000 4.19191 0.00000 0.00000 0.00000 4.19191 0.00000 0.00000 4.19191 0.00000 0.00000 0.00000 -8.38383 0.00000 0.00000 -8.38383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 0.95378 *10**21 V / m**2 V20 TOT/SRF= 0.82600 -0.03017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47689 0.00000 0.00000 -0.47689 0.00000 0.00000 0.00000 -0.47689 0.00000 0.00000 -0.47689 0.00000 0.00000 0.00000 0.95378 0.00000 0.00000 0.95378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.31579 *10**21 V / m**2 V20 TOT/SRF= -0.27348 -0.00718 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15789 0.00000 0.00000 0.15789 0.00000 0.00000 0.00000 0.15789 0.00000 0.00000 0.15789 0.00000 0.00000 0.00000 -0.31579 0.00000 0.00000 -0.31579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 572.859 0.000 0.000 572.859 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120580E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120580E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044094E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850213E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850213E-03 :DEN : DENSITY INTEGRALS = -12241.318879 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51962 -0.77959 -0.74002 v5,v5c,v5x -1.51962 -0.77959 -0.74002 :VZERY:v0,v0c,v0x -1.84204 -1.07965 -0.76239 v5,v5c,v5x -1.84204 -1.07965 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848866 -3.3848866 -3.3798839 -3.3798839 -3.3764133 :EIG00006: -3.3753313 -2.0032504 -2.0032188 -2.0032188 -2.0032088 :EIG00011: -2.0032088 -2.0031877 -2.0023571 -2.0022754 -2.0022302 :EIG00016: -2.0021280 -1.4607243 -0.4017273 -0.3576819 -0.3576819 :EIG00021: -0.3150533 -0.1766176 0.1965596 0.2981119 0.3116445 :EIG00026: 0.3116445 0.3517355 0.3780964 0.3780964 0.4542774 :EIG00031: 0.4582325 0.4969258 0.5175128 0.5175128 0.5408515 :EIG00036: 0.6200461 0.7191519 0.7257823 0.7257823 0.7897626 :EIG00041: 0.8522959 0.8796417 0.9021468 0.9596530 0.9596530 :EIG00046: 0.9784439 1.1288628 1.1332831 1.1332831 1.1677778 :EIG00051: 1.1896745 1.1953117 1.1961069 1.1961069 1.2329330 :EIG00056: 1.2329330 1.2871460 1.4079186 1.4079186 1.4772010 :EIG00061: 1.5351218 1.5642920 1.5783287 1.5905262 1.5905262 :EIG00066: 1.6493586 1.8968735 1.9006789 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303379 0.344917 2.00000000 :BAN00027: 27 0.318676 0.361776 2.00000000 :BAN00028: 28 0.334974 0.394235 2.00000000 :BAN00029: 29 0.367798 0.420081 2.00000000 :BAN00030: 30 0.402489 0.457461 2.00000000 :BAN00031: 31 0.411852 0.497020 2.00000000 :BAN00032: 32 0.425859 0.502820 2.00000000 :BAN00033: 33 0.449750 0.531480 1.94060697 :BAN00034: 34 0.462342 0.532228 1.86421892 :BAN00035: 35 0.479251 0.606044 0.12717291 :BAN00036: 36 0.486108 0.633000 0.06800119 :BAN00037: 37 0.561234 0.719152 0.00000000 :BAN00038: 38 0.568568 0.725782 0.00000000 :BAN00039: 39 0.688579 0.842994 0.00000000 :BAN00040: 40 0.754882 0.907416 0.00000000 :BAN00041: 41 0.839359 0.960816 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60056 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2041 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1988 0.3781 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.231232 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1768 0.0268 2.1247 4.3083 0.0000 1.2810 1.2686 1.1806 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.1004 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.243460 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803044 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589710.0168 0.0102 0.5301 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5721 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.290842 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.427991471 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2010202024 = 26.1834267352 sum_i Sigma_oo(i)*n(i)/2= 81.9788909114 *n/2= 81.9687944225 :EORB -0.700849944956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325873617 Ry :2S 001: 2S -431.308623263 Ry :2PP001: 2P* -406.201265943 Ry :2P 001: 2P -378.143342317 Ry :3S 001: 3S -90.232946840 Ry :3PP001: 3P* -79.700095957 Ry :3P 001: 3P -74.276665341 Ry :3DD001: 3D* -55.807277389 Ry :3D 001: 3D -54.651269209 Ry :4S 001: 4S -16.878211220 Ry :4PP001: 4P* -13.050121524 Ry :4P 001: 4P -11.919967641 Ry :4DD001: 4D* -5.670234618 Ry :4D 001: 4D -5.478168927 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280356882 Ry :2S 002: 2S -59.205081290 Ry :2PP002: 2P* -50.907235690 Ry :2P 002: 2P -49.989817885 Ry :3S 002: 3S -5.873960028 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.645 0.000 0.000 -452.645 :1S 003: 1S -860.107141736 Ry :2S 003: 2S -108.239785060 Ry :2PP003: 2P* -96.596318022 Ry :2P 003: 2P -93.909035947 Ry :3S 003: 3S -12.996929813 Ry :3PP003: 3P* -9.085901996 Ry :3P 003: 3P -8.716860254 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893019 0.000000 485343.559366 485746.452386 :RTO002: 2 6.069293 0.000000 15302.944421 15309.013714 :RTO003: 3 40.992707 0.000000 36570.171078 36611.163785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2492090 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354289 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550344 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700124 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347661 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027105 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006674 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004424 :DIS : CHARGE DISTANCE ( 0.0006674 for atom 2 spin 1) 0.0005115 :BIG check (qbig,qrms,qtot) 0.222D-03 0.374D-03 0.512D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0002998 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005428 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 1.5140 Expected 0.9737 Next 0.2667 All 1.7445 :INFO : Bounds 0.439D-01 0.200D+00 0.375D+00 0.439D-01 :DIRM : MEMORY 8/8 RESCALE 4.171 RED 1.514 PRED 0.974 NEXT 0.267 :INFO : DMIXM and Projections 0.439D-01 0.267D+00 :DIRP : |BROYD|= 0.327D-02 |PRATT|= 0.288D-03 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.800D-02 |PRATT|= 0.112D-02 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553159 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698717 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026486 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985130 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 120.214 0.000 0.000 120.214 partial forces TOTAL FORCE 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 0.000 120.214 partial forces TOTAL FORCE WITH 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 120.214000000 partial forces ------- Ba122.scf0 -------- --------- :ITE698:698. 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 = 0.17805E+00 :EFG001: EFG = -8.33512 *10**21 V / m**2 V20 TOT/SRF= -7.21842 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16756 0.00000 0.00000 4.16756 0.00000 0.00000 0.00000 4.16756 0.00000 0.00000 4.16756 0.00000 0.00000 0.00000 -8.33512 0.00000 0.00000 -8.33512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 0.98045 *10**21 V / m**2 V20 TOT/SRF= 0.84909 -0.03020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49022 0.00000 0.00000 -0.49022 0.00000 0.00000 0.00000 -0.49022 0.00000 0.00000 -0.49022 0.00000 0.00000 0.00000 0.98045 0.00000 0.00000 0.98045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.33135 *10**21 V / m**2 V20 TOT/SRF= -0.28696 -0.00706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16568 0.00000 0.00000 0.16568 0.00000 0.00000 0.00000 0.16568 0.00000 0.00000 0.16568 0.00000 0.00000 0.00000 -0.33135 0.00000 0.00000 -0.33135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.496 0.000 0.000 574.496 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116775E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116775E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040652E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040652E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853176E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853176E-03 :DEN : DENSITY INTEGRALS = -12241.306477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51974 -0.77970 -0.74004 v5,v5c,v5x -1.51974 -0.77970 -0.74004 :VZERY:v0,v0c,v0x -1.84201 -1.07959 -0.76241 v5,v5c,v5x -1.84201 -1.07959 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849023 -3.3849023 -3.3798998 -3.3798998 -3.3764562 :EIG00006: -3.3753742 -2.0032938 -2.0032674 -2.0032674 -2.0032574 :EIG00011: -2.0032574 -2.0032311 -2.0024004 -2.0023247 -2.0022735 :EIG00016: -2.0021773 -1.4608347 -0.4017890 -0.3577885 -0.3577885 :EIG00021: -0.3150659 -0.1766464 0.1965323 0.2981120 0.3116317 :EIG00026: 0.3116317 0.3517343 0.3780855 0.3780855 0.4542539 :EIG00031: 0.4582215 0.4969292 0.5174964 0.5174964 0.5408406 :EIG00036: 0.6199687 0.7191279 0.7257506 0.7257506 0.7897501 :EIG00041: 0.8522446 0.8796317 0.9021593 0.9596153 0.9596153 :EIG00046: 0.9783668 1.1288530 1.1331684 1.1331684 1.1676637 :EIG00051: 1.1895830 1.1952057 1.1960074 1.1960074 1.2329192 :EIG00056: 1.2329192 1.2870980 1.4078613 1.4078613 1.4771667 :EIG00061: 1.5350823 1.5642529 1.5783113 1.5904547 1.5904547 :EIG00066: 1.6492944 1.8968977 1.9006908 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303367 0.344907 2.00000000 :BAN00027: 27 0.318666 0.361770 2.00000000 :BAN00028: 28 0.334965 0.394235 2.00000000 :BAN00029: 29 0.367787 0.420073 2.00000000 :BAN00030: 30 0.402487 0.457447 2.00000000 :BAN00031: 31 0.411848 0.497024 2.00000000 :BAN00032: 32 0.425840 0.502790 2.00000000 :BAN00033: 33 0.449738 0.531464 1.94060668 :BAN00034: 34 0.462323 0.532212 1.86425189 :BAN00035: 35 0.479229 0.606004 0.12717041 :BAN00036: 36 0.486096 0.632964 0.06797102 :BAN00037: 37 0.561217 0.719128 0.00000000 :BAN00038: 38 0.568552 0.725751 0.00000000 :BAN00039: 39 0.688510 0.842977 0.00000000 :BAN00040: 40 0.754832 0.907340 0.00000000 :BAN00041: 41 0.839297 0.960771 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3781 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.225704 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036212 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1767 0.0268 2.1247 4.3083 0.0000 1.2810 1.2684 1.1806 2.4467 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.1004 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.234646 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5721 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.291910 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430331193 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2010202024 = 26.1834267352 sum_i Sigma_oo(i)*n(i)/2= 81.9788909114 *n/2= 81.9687944225 :EORB -0.700849944956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325981240 Ry :2S 001: 2S -431.308750199 Ry :2PP001: 2P* -406.201388541 Ry :2P 001: 2P -378.143466374 Ry :3S 001: 3S -90.233106726 Ry :3PP001: 3P* -79.700254404 Ry :3P 001: 3P -74.276824958 Ry :3DD001: 3D* -55.807433285 Ry :3D 001: 3D -54.651425588 Ry :4S 001: 4S -16.878375338 Ry :4PP001: 4P* -13.050284587 Ry :4P 001: 4P -11.920129783 Ry :4DD001: 4D* -5.670393324 Ry :4D 001: 4D -5.478327221 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280456136 Ry :2S 002: 2S -59.205170529 Ry :2PP002: 2P* -50.907327182 Ry :2P 002: 2P -49.989909177 Ry :3S 002: 3S -5.873988459 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.326 0.000 0.000 -453.326 :1S 003: 1S -860.107154531 Ry :2S 003: 2S -108.239805180 Ry :2PP003: 2P* -96.596336342 Ry :2P 003: 2P -93.909054495 Ry :3S 003: 3S -12.996978022 Ry :3PP003: 3P* -9.085949967 Ry :3P 003: 3P -8.716908620 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901115 0.000000 485343.555658 485746.456773 :RTO002: 2 6.068835 0.000000 15302.945517 15309.014352 :RTO003: 3 40.993260 0.000000 36570.169182 36611.162442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353261 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022906 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553159 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698717 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026486 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001219 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003238 :DIS : CHARGE DISTANCE ( 0.0006400 for atom 2 spin 1) 0.0004099 :BIG check (qbig,qrms,qtot) 0.213D-03 0.323D-03 0.410D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66597 DISTAN 0.0001753 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003977 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.6629 Expected 0.2667 Next 0.2866 All 0.7239 :INFO : Bounds 0.606D-01 0.200D+00 0.349D+00 0.606D-01 :DIRM : MEMORY 8/8 RESCALE 4.166 RED 0.663 PRED 0.267 NEXT 0.287 :INFO : DMIXM and Projections 0.606D-01 0.287D+00 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.232D-03 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.552D-02 |PRATT|= 0.112D-02 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985092 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.170 0.000 0.000 121.170 partial forces TOTAL FORCE 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 0.000 121.170 partial forces TOTAL FORCE WITH 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 121.170000000 partial forces ------- Ba122.scf0 -------- --------- :ITE699:699. 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 = 0.17803E+00 :EFG001: EFG = -8.31680 *10**21 V / m**2 V20 TOT/SRF= -7.20256 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15840 0.00000 0.00000 4.15840 0.00000 0.00000 0.00000 4.15840 0.00000 0.00000 4.15840 0.00000 0.00000 0.00000 -8.31680 0.00000 0.00000 -8.31680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51047E+00 :EFG002: EFG = 1.00766 *10**21 V / m**2 V20 TOT/SRF= 0.87266 -0.03019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50383 0.00000 0.00000 -0.50383 0.00000 0.00000 0.00000 -0.50383 0.00000 0.00000 -0.50383 0.00000 0.00000 0.00000 1.00766 0.00000 0.00000 1.00766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32777 *10**21 V / m**2 V20 TOT/SRF= -0.28386 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16389 0.00000 0.00000 0.16389 0.00000 0.00000 0.00000 0.16389 0.00000 0.00000 0.16389 0.00000 0.00000 0.00000 -0.32777 0.00000 0.00000 -0.32777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.942 0.000 0.000 575.942 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115566E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037945E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856183E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856183E-03 :DEN : DENSITY INTEGRALS = -12241.303449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84201 -1.07958 -0.76243 v5,v5c,v5x -1.84201 -1.07958 -0.76243 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848420 -3.3848420 -3.3798394 -3.3798394 -3.3764700 :EIG00006: -3.3753881 -2.0033324 -2.0033112 -2.0033112 -2.0033012 :EIG00011: -2.0033012 -2.0032698 -2.0024389 -2.0023697 -2.0023120 :EIG00016: -2.0022223 -1.4608837 -0.4018157 -0.3578358 -0.3578358 :EIG00021: -0.3150748 -0.1766637 0.1965243 0.2981451 0.3116392 :EIG00026: 0.3116392 0.3517888 0.3780880 0.3780880 0.4542552 :EIG00031: 0.4582312 0.4969987 0.5175084 0.5175084 0.5409035 :EIG00036: 0.6199387 0.7191259 0.7257447 0.7257447 0.7897444 :EIG00041: 0.8522268 0.8796333 0.9021885 0.9596041 0.9596041 :EIG00046: 0.9783327 1.1288485 1.1331184 1.1331184 1.1676133 :EIG00051: 1.1895452 1.1951590 1.1959641 1.1959641 1.2329184 :EIG00056: 1.2329184 1.2870815 1.4078399 1.4078399 1.4771509 :EIG00061: 1.5350734 1.5642360 1.5783194 1.5904287 1.5904287 :EIG00066: 1.6492730 1.8969051 1.9007006 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303374 0.344904 2.00000000 :BAN00027: 27 0.318678 0.361788 2.00000000 :BAN00028: 28 0.334982 0.394255 2.00000000 :BAN00029: 29 0.367796 0.420114 2.00000000 :BAN00030: 30 0.402511 0.457458 2.00000000 :BAN00031: 31 0.411870 0.497093 2.00000000 :BAN00032: 32 0.425857 0.502788 2.00000000 :BAN00033: 33 0.449762 0.531476 1.94057499 :BAN00034: 34 0.462336 0.532224 1.86435038 :BAN00035: 35 0.479244 0.606000 0.12715279 :BAN00036: 36 0.486125 0.632961 0.06792185 :BAN00037: 37 0.561250 0.719126 0.00000000 :BAN00038: 38 0.568587 0.725745 0.00000000 :BAN00039: 39 0.688485 0.842976 0.00000000 :BAN00040: 40 0.754818 0.907314 0.00000000 :BAN00041: 41 0.839275 0.960753 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60057 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3782 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.224591 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1764 0.0268 2.1247 4.3083 0.0000 1.2811 1.2681 1.1804 2.4468 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.1001 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.211190 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803236 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5722 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.294010 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430712056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2010202024 = 26.1834267352 sum_i Sigma_oo(i)*n(i)/2= 81.9788909114 *n/2= 81.9687944225 :EORB -0.700849944956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325975977 Ry :2S 001: 2S -431.308765101 Ry :2PP001: 2P* -406.201398965 Ry :2P 001: 2P -378.143478313 Ry :3S 001: 3S -90.233157879 Ry :3PP001: 3P* -79.700303899 Ry :3P 001: 3P -74.276875958 Ry :3DD001: 3D* -55.807479847 Ry :3D 001: 3D -54.651472724 Ry :4S 001: 4S -16.878445125 Ry :4PP001: 4P* -13.050354170 Ry :4P 001: 4P -11.920199452 Ry :4DD001: 4D* -5.670462108 Ry :4D 001: 4D -5.478395956 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280423877 Ry :2S 002: 2S -59.205138015 Ry :2PP002: 2P* -50.907294853 Ry :2P 002: 2P -49.989876837 Ry :3S 002: 3S -5.873952685 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.171 0.000 0.000 -454.171 :1S 003: 1S -860.107170422 Ry :2S 003: 2S -108.239831950 Ry :2PP003: 2P* -96.596361242 Ry :2P 003: 2P -93.909079641 Ry :3S 003: 3S -12.997021104 Ry :3PP003: 3P* -9.085992829 Ry :3P 003: 3P -8.716951637 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905349 0.000000 485343.549657 485746.455006 :RTO002: 2 6.068587 0.000000 15302.945481 15309.014068 :RTO003: 3 40.994074 0.000000 36570.167678 36611.161751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494225 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698654 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024277 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004436 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001326 :DIS : CHARGE DISTANCE ( 0.0004436 for atom 2 spin 1) 0.0002462 :BIG check (qbig,qrms,qtot) 0.148D-03 0.209D-03 0.246D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66633 DISTAN 0.0001238 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002655 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 0.6871 Expected 0.2866 Next 0.3879 All 0.6692 :INFO : Bounds 0.906D-01 0.200D+00 0.258D+00 0.906D-01 :DIRM : MEMORY 8/8 RESCALE 4.147 RED 0.687 PRED 0.287 NEXT 0.388 :INFO : DMIXM and Projections 0.906D-01 0.388D+00 :DIRP : |BROYD|= 0.504D-03 |PRATT|= 0.244D-03 ANGLE= 49.7 DEGREES :DIRB : |BROYD|= 0.240D-02 |PRATT|= 0.112D-02 ANGLE= 27.4 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697832 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985021 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.771 0.000 0.000 121.771 partial forces TOTAL FORCE 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 0.000 121.771 partial forces TOTAL FORCE WITH 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 121.771000000 partial forces ------- Ba122.scf0 -------- --------- :ITE700:700. 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 = 0.17803E+00 :EFG001: EFG = -8.31060 *10**21 V / m**2 V20 TOT/SRF= -7.19719 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15530 0.00000 0.00000 4.15530 0.00000 0.00000 0.00000 4.15530 0.00000 0.00000 4.15530 0.00000 0.00000 0.00000 -8.31060 0.00000 0.00000 -8.31060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51047E+00 :EFG002: EFG = 1.02599 *10**21 V / m**2 V20 TOT/SRF= 0.88854 -0.03015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51300 0.00000 0.00000 -0.51300 0.00000 0.00000 0.00000 -0.51300 0.00000 0.00000 -0.51300 0.00000 0.00000 0.00000 1.02599 0.00000 0.00000 1.02599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.32247 *10**21 V / m**2 V20 TOT/SRF= -0.27927 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16124 0.00000 0.00000 0.16124 0.00000 0.00000 0.00000 0.16124 0.00000 0.00000 0.16124 0.00000 0.00000 0.00000 -0.32247 0.00000 0.00000 -0.32247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.557 0.000 0.000 576.557 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115323E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036752E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036752E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857952E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857952E-03 :DEN : DENSITY INTEGRALS = -12241.303431 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74006 v5,v5c,v5x -1.51981 -0.77976 -0.74006 :VZERY:v0,v0c,v0x -1.84202 -1.07959 -0.76243 v5,v5c,v5x -1.84202 -1.07959 -0.76243 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848064 -3.3848064 -3.3798036 -3.3798036 -3.3765061 :EIG00006: -3.3754242 -2.0033511 -2.0033318 -2.0033318 -2.0033218 :EIG00011: -2.0033218 -2.0032885 -2.0024575 -2.0023911 -2.0023306 :EIG00016: -2.0022437 -1.4608806 -0.4018143 -0.3578314 -0.3578314 :EIG00021: -0.3150831 -0.1766720 0.1965217 0.2981643 0.3116319 :EIG00026: 0.3116319 0.3518205 0.3780813 0.3780813 0.4542426 :EIG00031: 0.4582149 0.4970404 0.5175038 0.5175038 0.5409431 :EIG00036: 0.6199413 0.7191275 0.7257384 0.7257384 0.7897409 :EIG00041: 0.8522273 0.8796269 0.9022003 0.9596082 0.9596082 :EIG00046: 0.9783376 1.1288400 1.1331201 1.1331201 1.1676149 :EIG00051: 1.1895461 1.1951598 1.1959652 1.1959652 1.2329190 :EIG00056: 1.2329190 1.2870811 1.4078411 1.4078411 1.4771445 :EIG00061: 1.5350765 1.5642305 1.5783223 1.5904287 1.5904287 :EIG00066: 1.6492753 1.8969012 1.9007022 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303367 0.344899 2.00000000 :BAN00027: 27 0.318677 0.361796 2.00000000 :BAN00028: 28 0.334984 0.394253 2.00000000 :BAN00029: 29 0.367795 0.420133 2.00000000 :BAN00030: 30 0.402517 0.457444 2.00000000 :BAN00031: 31 0.411870 0.497135 2.00000000 :BAN00032: 32 0.425860 0.502792 2.00000000 :BAN00033: 33 0.449764 0.531471 1.94056434 :BAN00034: 34 0.462328 0.532219 1.86444970 :BAN00035: 35 0.479237 0.606001 0.12712706 :BAN00036: 36 0.486134 0.632962 0.06785890 :BAN00037: 37 0.561263 0.719128 0.00000000 :BAN00038: 38 0.568602 0.725738 0.00000000 :BAN00039: 39 0.688488 0.842974 0.00000000 :BAN00040: 40 0.754823 0.907319 0.00000000 :BAN00041: 41 0.839278 0.960754 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3782 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.224446 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1763 0.0268 2.1247 4.3083 0.0000 1.2813 1.2678 1.1802 2.4471 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.1000 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.188025 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803295 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5723 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.295096 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430907422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2010202024 = 26.1834267352 sum_i Sigma_oo(i)*n(i)/2= 81.9788909114 *n/2= 81.9687944225 :EORB -0.700849944956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325944613 Ry :2S 001: 2S -431.308741139 Ry :2PP001: 2P* -406.201373362 Ry :2P 001: 2P -378.143453266 Ry :3S 001: 3S -90.233147557 Ry :3PP001: 3P* -79.700292943 Ry :3P 001: 3P -74.276865596 Ry :3DD001: 3D* -55.807467769 Ry :3D 001: 3D -54.651460868 Ry :4S 001: 4S -16.878443660 Ry :4PP001: 4P* -13.050352763 Ry :4P 001: 4P -11.920198229 Ry :4DD001: 4D* -5.670460969 Ry :4D 001: 4D -5.478394856 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280416502 Ry :2S 002: 2S -59.205125394 Ry :2PP002: 2P* -50.907282876 Ry :2P 002: 2P -49.989864806 Ry :3S 002: 3S -5.873940373 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.542 0.000 0.000 -454.542 :1S 003: 1S -860.107179232 Ry :2S 003: 2S -108.239845663 Ry :2PP003: 2P* -96.596374146 Ry :2P 003: 2P -93.909092652 Ry :3S 003: 3S -12.997041437 Ry :3PP003: 3P* -9.086013096 Ry :3P 003: 3P -8.716971968 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905502 0.000000 485343.547140 485746.452642 :RTO002: 2 6.068584 0.000000 15302.945463 15309.014047 :RTO003: 3 40.994538 0.000000 36570.167062 36611.161601 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349419 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024863 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697832 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000495 :DIS : CHARGE DISTANCE ( 0.0003746 for atom 2 spin 1) 0.0001845 :BIG check (qbig,qrms,qtot) 0.125D-03 0.171D-03 0.184D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66654 DISTAN 0.0001054 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0001979 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.8001 Expected 0.3879 Next 0.3435 All 0.7507 :INFO : Bounds 0.121D+00 0.200D+00 0.291D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 4.098 RED 0.800 PRED 0.388 NEXT 0.344 :INFO : DMIXM and Projections 0.121D+00 0.344D+00 :DIRP : |BROYD|= 0.985D-03 |PRATT|= 0.274D-03 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.481D-02 |PRATT|= 0.112D-02 ANGLE= 22.1 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556000 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348246 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024834 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985008 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.015 0.000 0.000 122.015 partial forces TOTAL FORCE 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 0.000 122.015 partial forces TOTAL FORCE WITH 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 122.015000000 partial forces ------- Ba122.scf0 -------- --------- :ITE701:701. 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 = 0.17806E+00 :EFG001: EFG = -8.29345 *10**21 V / m**2 V20 TOT/SRF= -7.18234 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14673 0.00000 0.00000 4.14673 0.00000 0.00000 0.00000 4.14673 0.00000 0.00000 4.14673 0.00000 0.00000 0.00000 -8.29345 0.00000 0.00000 -8.29345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.06679 *10**21 V / m**2 V20 TOT/SRF= 0.92387 -0.03002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53340 0.00000 0.00000 -0.53340 0.00000 0.00000 0.00000 -0.53340 0.00000 0.00000 -0.53340 0.00000 0.00000 0.00000 1.06679 0.00000 0.00000 1.06679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.31156 *10**21 V / m**2 V20 TOT/SRF= -0.26982 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15578 0.00000 0.00000 0.15578 0.00000 0.00000 0.00000 0.15578 0.00000 0.00000 0.15578 0.00000 0.00000 0.00000 -0.31156 0.00000 0.00000 -0.31156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.079 0.000 0.000 577.079 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114822E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034415E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034415E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861958E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861958E-03 :DEN : DENSITY INTEGRALS = -12241.304397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51981 -0.77973 -0.74007 v5,v5c,v5x -1.51981 -0.77973 -0.74007 :VZERY:v0,v0c,v0x -1.84204 -1.07959 -0.76244 v5,v5c,v5x -1.84204 -1.07959 -0.76244 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847144 -3.3847144 -3.3797114 -3.3797114 -3.3765957 :EIG00006: -3.3755139 -2.0033804 -2.0033640 -2.0033640 -2.0033541 :EIG00011: -2.0033541 -2.0033178 -2.0024865 -2.0024246 -2.0023596 :EIG00016: -2.0022772 -1.4608613 -0.4018080 -0.3578086 -0.3578086 :EIG00021: -0.3150990 -0.1766856 0.1965182 0.2982139 0.3116140 :EIG00026: 0.3116140 0.3519022 0.3780664 0.3780664 0.4542092 :EIG00031: 0.4581705 0.4971466 0.5174919 0.5174919 0.5410453 :EIG00036: 0.6199510 0.7191352 0.7257248 0.7257248 0.7897327 :EIG00041: 0.8522302 0.8796082 0.9022288 0.9596206 0.9596206 :EIG00046: 0.9783580 1.1288140 1.1331357 1.1331357 1.1676292 :EIG00051: 1.1895573 1.1951701 1.1959775 1.1959775 1.2329207 :EIG00056: 1.2329207 1.2870811 1.4078506 1.4078506 1.4771334 :EIG00061: 1.5350849 1.5642174 1.5783292 1.5904328 1.5904328 :EIG00066: 1.6492840 1.8968889 1.9007048 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303349 0.344885 2.00000000 :BAN00027: 27 0.318675 0.361817 2.00000000 :BAN00028: 28 0.334991 0.394247 2.00000000 :BAN00029: 29 0.367794 0.420182 2.00000000 :BAN00030: 30 0.402532 0.457405 2.00000000 :BAN00031: 31 0.411869 0.497242 2.00000000 :BAN00032: 32 0.425870 0.502802 2.00000000 :BAN00033: 33 0.449792 0.531459 1.94053408 :BAN00034: 34 0.462308 0.532207 1.86470425 :BAN00035: 35 0.479222 0.606006 0.12706246 :BAN00036: 36 0.486157 0.632967 0.06769921 :BAN00037: 37 0.561296 0.719135 0.00000000 :BAN00038: 38 0.568641 0.725725 0.00000000 :BAN00039: 39 0.688499 0.842970 0.00000000 :BAN00040: 40 0.754839 0.907334 0.00000000 :BAN00041: 41 0.839291 0.960762 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072219 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3782 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.223322 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1761 0.0268 2.1247 4.3083 0.0000 1.2816 1.2671 1.1798 2.4476 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0999 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.129641 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803416 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590010.0168 0.0102 0.5302 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0029 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5724 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.297360 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430878071 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2010202024 = 26.1834267352 sum_i Sigma_oo(i)*n(i)/2= 81.9788909114 *n/2= 81.9687944225 :EORB -0.700849944956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325900035 Ry :2S 001: 2S -431.308703357 Ry :2PP001: 2P* -406.201334055 Ry :2P 001: 2P -378.143414476 Ry :3S 001: 3S -90.233122523 Ry :3PP001: 3P* -79.700267322 Ry :3P 001: 3P -74.276840521 Ry :3DD001: 3D* -55.807441094 Ry :3D 001: 3D -54.651434399 Ry :4S 001: 4S -16.878426267 Ry :4PP001: 4P* -13.050335388 Ry :4P 001: 4P -11.920180982 Ry :4DD001: 4D* -5.670443697 Ry :4D 001: 4D -5.478377606 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280407670 Ry :2S 002: 2S -59.205094331 Ry :2PP002: 2P* -50.907254479 Ry :2P 002: 2P -49.989836179 Ry :3S 002: 3S -5.873906929 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.793 0.000 0.000 -454.793 :1S 003: 1S -860.107192034 Ry :2S 003: 2S -108.239864685 Ry :2PP003: 2P* -96.596392048 Ry :2P 003: 2P -93.909110703 Ry :3S 003: 3S -12.997072853 Ry :3PP003: 3P* -9.086044482 Ry :3P 003: 3P -8.717003526 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904974 0.000000 485343.544878 485746.449851 :RTO002: 2 6.068636 0.000000 15302.945514 15309.014150 :RTO003: 3 40.995365 0.000000 36570.166108 36611.161474 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347715 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026077 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556000 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348246 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024834 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002041 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001207 :DIS : CHARGE DISTANCE ( 0.0002041 for atom 2 spin 1) 0.0001409 :BIG check (qbig,qrms,qtot) 0.680D-04 0.107D-03 0.141D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66683 DISTAN 0.0000676 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000631 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 0.5063 Expected 0.3435 Next 0.3796 All 0.3432 :INFO : Bounds 0.241D+00 0.200D+00 0.263D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.841 RED 0.506 PRED 0.344 NEXT 0.380 :INFO : DMIXM and Projections 0.200D+00 0.380D+00 :DIRP : |BROYD|= 0.909D-03 |PRATT|= 0.273D-03 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.637D-03 ANGLE= 44.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348143 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025385 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984979 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.286 0.000 0.000 122.286 partial forces TOTAL FORCE 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 0.000 122.286 partial forces TOTAL FORCE WITH 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 122.286000000 partial forces ------- Ba122.scf0 -------- --------- :ITE702:702. 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 = 0.17806E+00 :EFG001: EFG = -8.27632 *10**21 V / m**2 V20 TOT/SRF= -7.16750 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13816 0.00000 0.00000 4.13816 0.00000 0.00000 0.00000 4.13816 0.00000 0.00000 4.13816 0.00000 0.00000 0.00000 -8.27632 0.00000 0.00000 -8.27632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.06359 *10**21 V / m**2 V20 TOT/SRF= 0.92109 -0.02995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53179 0.00000 0.00000 -0.53179 0.00000 0.00000 0.00000 -0.53179 0.00000 0.00000 -0.53179 0.00000 0.00000 0.00000 1.06359 0.00000 0.00000 1.06359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.31829 *10**21 V / m**2 V20 TOT/SRF= -0.27565 -0.00702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15914 0.00000 0.00000 0.15914 0.00000 0.00000 0.00000 0.15914 0.00000 0.00000 0.15914 0.00000 0.00000 0.00000 -0.31829 0.00000 0.00000 -0.31829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.721 0.000 0.000 575.721 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114115E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034563E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862300E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862300E-03 :DEN : DENSITY INTEGRALS = -12241.302960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51979 -0.77971 -0.74008 v5,v5c,v5x -1.51979 -0.77971 -0.74008 :VZERY:v0,v0c,v0x -1.84201 -1.07957 -0.76244 v5,v5c,v5x -1.84201 -1.07957 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847155 -3.3847155 -3.3797125 -3.3797125 -3.3766125 :EIG00006: -3.3755307 -2.0033639 -2.0033459 -2.0033459 -2.0033359 :EIG00011: -2.0033359 -2.0033013 -2.0024701 -2.0024059 -2.0023432 :EIG00016: -2.0022585 -1.4608615 -0.4018145 -0.3578065 -0.3578065 :EIG00021: -0.3150963 -0.1766818 0.1965160 0.2982152 0.3116073 :EIG00026: 0.3116073 0.3519031 0.3780631 0.3780631 0.4541960 :EIG00031: 0.4581552 0.4971486 0.5174827 0.5174827 0.5410457 :EIG00036: 0.6199420 0.7191345 0.7257190 0.7257190 0.7897297 :EIG00041: 0.8522224 0.8795985 0.9022277 0.9596176 0.9596176 :EIG00046: 0.9783594 1.1288020 1.1331339 1.1331339 1.1676259 :EIG00051: 1.1895552 1.1951643 1.1959753 1.1959753 1.2329172 :EIG00056: 1.2329172 1.2870720 1.4078497 1.4078497 1.4771326 :EIG00061: 1.5350767 1.5642082 1.5783219 1.5904248 1.5904248 :EIG00066: 1.6492760 1.8968887 1.9007035 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303342 0.344881 2.00000000 :BAN00027: 27 0.318670 0.361816 2.00000000 :BAN00028: 28 0.334988 0.394239 2.00000000 :BAN00029: 29 0.367791 0.420178 2.00000000 :BAN00030: 30 0.402528 0.457391 2.00000000 :BAN00031: 31 0.411862 0.497244 2.00000000 :BAN00032: 32 0.425865 0.502795 2.00000000 :BAN00033: 33 0.449787 0.531451 1.94053132 :BAN00034: 34 0.462298 0.532199 1.86473114 :BAN00035: 35 0.479212 0.605998 0.12705727 :BAN00036: 36 0.486150 0.632962 0.06768027 :BAN00037: 37 0.561291 0.719135 0.00000000 :BAN00038: 38 0.568637 0.725719 0.00000000 :BAN00039: 39 0.688492 0.842963 0.00000000 :BAN00040: 40 0.754835 0.907328 0.00000000 :BAN00041: 41 0.839287 0.960760 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3782 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220297 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2817 1.2670 1.1798 2.4477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0999 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.124879 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803381 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590010.0168 0.0102 0.5302 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5724 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.296901 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430711002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2010202024 = 26.1834267352 sum_i Sigma_oo(i)*n(i)/2= 81.9788909114 *n/2= 81.9687944225 :EORB -0.700849944956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325978252 Ry :2S 001: 2S -431.308765381 Ry :2PP001: 2P* -406.201399617 Ry :2P 001: 2P -378.143478835 Ry :3S 001: 3S -90.233154648 Ry :3PP001: 3P* -79.700300865 Ry :3P 001: 3P -74.276872684 Ry :3DD001: 3D* -55.807477120 Ry :3D 001: 3D -54.651469924 Ry :4S 001: 4S -16.878434118 Ry :4PP001: 4P* -13.050342792 Ry :4P 001: 4P -11.920187612 Ry :4DD001: 4D* -5.670449172 Ry :4D 001: 4D -5.478382860 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280457893 Ry :2S 002: 2S -59.205122962 Ry :2PP002: 2P* -50.907285903 Ry :2P 002: 2P -49.989867355 Ry :3S 002: 3S -5.873913152 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.764 0.000 0.000 -453.764 :1S 003: 1S -860.107188597 Ry :2S 003: 2S -108.239850741 Ry :2PP003: 2P* -96.596379558 Ry :2P 003: 2P -93.909098018 Ry :3S 003: 3S -12.997054737 Ry :3PP003: 3P* -9.086026522 Ry :3P 003: 3P -8.716985614 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904903 0.000000 485343.551073 485746.455976 :RTO002: 2 6.068666 0.000000 15302.945997 15309.014663 :RTO003: 3 40.994951 0.000000 36570.166826 36611.161776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698197 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347896 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348143 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000871 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000363 :DIS : CHARGE DISTANCE ( 0.0000871 for atom 2 spin 1) 0.0000524 :BIG check (qbig,qrms,qtot) 0.290D-04 0.425D-04 0.524D-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 15.66641 DISTAN 0.0000290 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000437 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 0.5769 Expected 0.3796 Next 0.2241 All 0.6547 :INFO : Bounds 0.305D+00 0.200D+00 0.446D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.757 RED 0.577 PRED 0.380 NEXT 0.224 :INFO : DMIXM and Projections 0.200D+00 0.224D+00 :DIRP : |BROYD|= 0.362D-03 |PRATT|= 0.115D-03 ANGLE= 60.6 DEGREES :DIRB : |BROYD|= 0.787D-03 |PRATT|= 0.415D-03 ANGLE= 92.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698086 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348044 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984979 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.957 0.000 0.000 121.957 partial forces TOTAL FORCE 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 0.000 121.957 partial forces TOTAL FORCE WITH 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 121.957000000 partial forces ------- Ba122.scf0 -------- --------- :ITE703:703. 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 = 0.17806E+00 :EFG001: EFG = -8.26905 *10**21 V / m**2 V20 TOT/SRF= -7.16121 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13452 0.00000 0.00000 4.13452 0.00000 0.00000 0.00000 4.13452 0.00000 0.00000 4.13452 0.00000 0.00000 0.00000 -8.26905 0.00000 0.00000 -8.26905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.05726 *10**21 V / m**2 V20 TOT/SRF= 0.91561 -0.02994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52863 0.00000 0.00000 -0.52863 0.00000 0.00000 0.00000 -0.52863 0.00000 0.00000 -0.52863 0.00000 0.00000 0.00000 1.05726 0.00000 0.00000 1.05726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.32078 *10**21 V / m**2 V20 TOT/SRF= -0.27781 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16039 0.00000 0.00000 0.16039 0.00000 0.00000 0.00000 0.16039 0.00000 0.00000 0.16039 0.00000 0.00000 0.00000 -0.32078 0.00000 0.00000 -0.32078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.277 0.000 0.000 575.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113893E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113893E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034647E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862386E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862386E-03 :DEN : DENSITY INTEGRALS = -12241.301832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74008 v5,v5c,v5x -1.51978 -0.77969 -0.74008 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847324 -3.3847324 -3.3797295 -3.3797295 -3.3766193 :EIG00006: -3.3755375 -2.0033593 -2.0033410 -2.0033410 -2.0033310 :EIG00011: -2.0033310 -2.0032967 -2.0024656 -2.0024008 -2.0023387 :EIG00016: -2.0022534 -1.4608587 -0.4018142 -0.3578030 -0.3578030 :EIG00021: -0.3150968 -0.1766811 0.1965136 0.2982064 0.3116009 :EIG00026: 0.3116009 0.3518886 0.3780590 0.3780590 0.4541893 :EIG00031: 0.4581467 0.4971322 0.5174745 0.5174745 0.5410285 :EIG00036: 0.6199411 0.7191315 0.7257151 0.7257151 0.7897284 :EIG00041: 0.8522203 0.8795942 0.9022208 0.9596163 0.9596163 :EIG00046: 0.9783625 1.1287988 1.1331357 1.1331357 1.1676279 :EIG00051: 1.1895559 1.1951655 1.1959766 1.1959766 1.2329148 :EIG00056: 1.2329148 1.2870687 1.4078488 1.4078488 1.4771313 :EIG00061: 1.5350729 1.5642053 1.5783146 1.5904222 1.5904222 :EIG00066: 1.6492736 1.8968893 1.9007014 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303336 0.344879 2.00000000 :BAN00027: 27 0.318664 0.361810 2.00000000 :BAN00028: 28 0.334981 0.394230 2.00000000 :BAN00029: 29 0.367786 0.420165 2.00000000 :BAN00030: 30 0.402519 0.457383 2.00000000 :BAN00031: 31 0.411853 0.497227 2.00000000 :BAN00032: 32 0.425857 0.502791 2.00000000 :BAN00033: 33 0.449776 0.531443 1.94054050 :BAN00034: 34 0.462289 0.532191 1.86471932 :BAN00035: 35 0.479202 0.605993 0.12705788 :BAN00036: 36 0.486140 0.632958 0.06768229 :BAN00037: 37 0.561279 0.719131 0.00000000 :BAN00038: 38 0.568625 0.725715 0.00000000 :BAN00039: 39 0.688490 0.842960 0.00000000 :BAN00040: 40 0.754833 0.907326 0.00000000 :BAN00041: 41 0.839286 0.960759 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3781 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.218974 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035752 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2817 1.2671 1.1798 2.4477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0999 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.128031 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5302 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5723 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.296540 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430945177 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2010202024 = 26.1834267352 sum_i Sigma_oo(i)*n(i)/2= 81.9788909114 *n/2= 81.9687944225 :EORB -0.700849944956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326002226 Ry :2S 001: 2S -431.308783459 Ry :2PP001: 2P* -406.201418983 Ry :2P 001: 2P -378.143497763 Ry :3S 001: 3S -90.233161919 Ry :3PP001: 3P* -79.700308646 Ry :3P 001: 3P -74.276879973 Ry :3DD001: 3D* -55.807485795 Ry :3D 001: 3D -54.651478419 Ry :4S 001: 4S -16.878433066 Ry :4PP001: 4P* -13.050341612 Ry :4P 001: 4P -11.920186191 Ry :4DD001: 4D* -5.670447431 Ry :4D 001: 4D -5.478381053 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280492257 Ry :2S 002: 2S -59.205149123 Ry :2PP002: 2P* -50.907313181 Ry :2P 002: 2P -49.989894533 Ry :3S 002: 3S -5.873926972 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.405 0.000 0.000 -453.405 :1S 003: 1S -860.107194834 Ry :2S 003: 2S -108.239851437 Ry :2PP003: 2P* -96.596381098 Ry :2P 003: 2P -93.909099445 Ry :3S 003: 3S -12.997049968 Ry :3PP003: 3P* -9.086021780 Ry :3P 003: 3P -8.716980818 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904597 0.000000 485343.553244 485746.457841 :RTO002: 2 6.068702 0.000000 15302.946260 15309.014962 :RTO003: 3 40.994760 0.000000 36570.167277 36611.162038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698037 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348663 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698086 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348044 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000928 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000260 :DIS : CHARGE DISTANCE ( 0.0000928 for atom 2 spin 1) 0.0000496 :BIG check (qbig,qrms,qtot) 0.309D-04 0.432D-04 0.496D-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 15.66622 DISTAN 0.0000247 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000532 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 1.0487 Expected 0.2241 Next 0.0811 All 1.1924 :INFO : Bounds 0.168D+00 0.200D+00 0.123D+01 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 3.744 RED 1.049 PRED 0.224 NEXT 0.081 :INFO : DMIXM and Projections 0.168D+00 0.811D-01 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.813D-04 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.623D-03 |PRATT|= 0.415D-03 ANGLE= 20.6 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554570 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698040 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348105 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984993 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.872 0.000 0.000 121.872 partial forces TOTAL FORCE 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 0.000 121.872 partial forces TOTAL FORCE WITH 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 121.872000000 partial forces ------- Ba122.scf0 -------- --------- :ITE704:704. 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 = 0.17806E+00 :EFG001: EFG = -8.26642 *10**21 V / m**2 V20 TOT/SRF= -7.15893 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13321 0.00000 0.00000 4.13321 0.00000 0.00000 0.00000 4.13321 0.00000 0.00000 4.13321 0.00000 0.00000 0.00000 -8.26642 0.00000 0.00000 -8.26642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.05609 *10**21 V / m**2 V20 TOT/SRF= 0.91460 -0.02994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52805 0.00000 0.00000 -0.52805 0.00000 0.00000 0.00000 -0.52805 0.00000 0.00000 -0.52805 0.00000 0.00000 0.00000 1.05609 0.00000 0.00000 1.05609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.31703 *10**21 V / m**2 V20 TOT/SRF= -0.27456 -0.00702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15851 0.00000 0.00000 0.15851 0.00000 0.00000 0.00000 0.15851 0.00000 0.00000 0.15851 0.00000 0.00000 0.00000 -0.31703 0.00000 0.00000 -0.31703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.333 0.000 0.000 575.333 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114083E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034189E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034189E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3863148E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3863148E-03 :DEN : DENSITY INTEGRALS = -12241.302140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847218 -3.3847218 -3.3797187 -3.3797187 -3.3766175 :EIG00006: -3.3755357 -2.0033635 -2.0033464 -2.0033464 -2.0033364 :EIG00011: -2.0033364 -2.0033008 -2.0024698 -2.0024067 -2.0023429 :EIG00016: -2.0022593 -1.4608569 -0.4018129 -0.3578011 -0.3578011 :EIG00021: -0.3150979 -0.1766818 0.1965138 0.2982109 0.3116027 :EIG00026: 0.3116027 0.3518961 0.3780598 0.3780598 0.4541914 :EIG00031: 0.4581494 0.4971429 0.5174772 0.5174772 0.5410384 :EIG00036: 0.6199433 0.7191325 0.7257168 0.7257168 0.7897281 :EIG00041: 0.8522217 0.8795952 0.9022242 0.9596177 0.9596177 :EIG00046: 0.9783641 1.1287987 1.1331373 1.1331373 1.1676298 :EIG00051: 1.1895576 1.1951671 1.1959780 1.1959780 1.2329155 :EIG00056: 1.2329155 1.2870691 1.4078495 1.4078495 1.4771307 :EIG00061: 1.5350742 1.5642049 1.5783159 1.5904233 1.5904233 :EIG00066: 1.6492755 1.8968891 1.9007017 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303338 0.344879 2.00000000 :BAN00027: 27 0.318666 0.361813 2.00000000 :BAN00028: 28 0.334983 0.394233 2.00000000 :BAN00029: 29 0.367788 0.420172 2.00000000 :BAN00030: 30 0.402523 0.457385 2.00000000 :BAN00031: 31 0.411856 0.497238 2.00000000 :BAN00032: 32 0.425861 0.502793 2.00000000 :BAN00033: 33 0.449781 0.531445 1.94053716 :BAN00034: 34 0.462292 0.532194 1.86473193 :BAN00035: 35 0.479206 0.605996 0.12705408 :BAN00036: 36 0.486145 0.632960 0.06767682 :BAN00037: 37 0.561286 0.719132 0.00000000 :BAN00038: 38 0.568631 0.725717 0.00000000 :BAN00039: 39 0.688492 0.842961 0.00000000 :BAN00040: 40 0.754835 0.907328 0.00000000 :BAN00041: 41 0.839287 0.960760 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072201 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3782 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.218816 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2817 1.2670 1.1798 2.4477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0999 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.125236 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590010.0168 0.0102 0.5302 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5723 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.296919 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430865974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2010202024 = 26.1834267352 sum_i Sigma_oo(i)*n(i)/2= 81.9788909114 *n/2= 81.9687944225 :EORB -0.700849944956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325990324 Ry :2S 001: 2S -431.308773478 Ry :2PP001: 2P* -406.201408576 Ry :2P 001: 2P -378.143487501 Ry :3S 001: 3S -90.233155689 Ry :3PP001: 3P* -79.700302238 Ry :3P 001: 3P -74.276873742 Ry :3DD001: 3D* -55.807479068 Ry :3D 001: 3D -54.651471755 Ry :4S 001: 4S -16.878430195 Ry :4PP001: 4P* -13.050338820 Ry :4P 001: 4P -11.920183524 Ry :4DD001: 4D* -5.670444957 Ry :4D 001: 4D -5.478378614 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280484628 Ry :2S 002: 2S -59.205139351 Ry :2PP002: 2P* -50.907303633 Ry :2P 002: 2P -49.989884966 Ry :3S 002: 3S -5.873918787 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.436 0.000 0.000 -453.436 :1S 003: 1S -860.107203283 Ry :2S 003: 2S -108.239859638 Ry :2PP003: 2P* -96.596389406 Ry :2P 003: 2P -93.909107740 Ry :3S 003: 3S -12.997055200 Ry :3PP003: 3P* -9.086026970 Ry :3P 003: 3P -8.716985941 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904655 0.000000 485343.552424 485746.457079 :RTO002: 2 6.068711 0.000000 15302.946215 15309.014926 :RTO003: 3 40.994844 0.000000 36570.167333 36611.162177 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698062 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348251 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554570 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698040 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348105 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000386 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0000386 for atom 2 spin 1) 0.0000192 :BIG check (qbig,qrms,qtot) 0.129D-04 0.177D-04 0.192D-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 15.66626 DISTAN 0.0000170 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000359 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.6824 Expected 0.0811 Next 0.0794 All 0.6754 :INFO : Bounds 0.248D+00 0.200D+00 0.126D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.728 RED 0.682 PRED 0.081 NEXT 0.079 :INFO : DMIXM and Projections 0.200D+00 0.794D-01 :DIRP : |BROYD|= 0.691D-04 |PRATT|= 0.666D-04 ANGLE= 23.2 DEGREES :DIRB : |BROYD|= 0.236D-03 |PRATT|= 0.334D-03 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984985 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.897 0.000 0.000 121.897 partial forces TOTAL FORCE 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 0.000 121.897 partial forces TOTAL FORCE WITH 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 121.897000000 partial forces ------- Ba122.scf0 -------- --------- :ITE705:705. 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 = 0.17806E+00 :EFG001: EFG = -8.26557 *10**21 V / m**2 V20 TOT/SRF= -7.15820 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13279 0.00000 0.00000 4.13279 0.00000 0.00000 0.00000 4.13279 0.00000 0.00000 4.13279 0.00000 0.00000 0.00000 -8.26557 0.00000 0.00000 -8.26557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05525 *10**21 V / m**2 V20 TOT/SRF= 0.91388 -0.02994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52763 0.00000 0.00000 -0.52763 0.00000 0.00000 0.00000 -0.52763 0.00000 0.00000 -0.52763 0.00000 0.00000 0.00000 1.05525 0.00000 0.00000 1.05525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.31530 *10**21 V / m**2 V20 TOT/SRF= -0.27305 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15765 0.00000 0.00000 0.15765 0.00000 0.00000 0.00000 0.15765 0.00000 0.00000 0.15765 0.00000 0.00000 0.00000 -0.31530 0.00000 0.00000 -0.31530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.320 0.000 0.000 575.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114206E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114206E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034009E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3863449E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3863449E-03 :DEN : DENSITY INTEGRALS = -12241.302295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847194 -3.3847194 -3.3797164 -3.3797164 -3.3766182 :EIG00006: -3.3755364 -2.0033629 -2.0033463 -2.0033463 -2.0033363 :EIG00011: -2.0033363 -2.0033002 -2.0024692 -2.0024068 -2.0023423 :EIG00016: -2.0022594 -1.4608566 -0.4018125 -0.3578008 -0.3578008 :EIG00021: -0.3150976 -0.1766815 0.1965140 0.2982123 0.3116030 :EIG00026: 0.3116030 0.3518979 0.3780602 0.3780602 0.4541914 :EIG00031: 0.4581494 0.4971455 0.5174775 0.5174775 0.5410407 :EIG00036: 0.6199439 0.7191330 0.7257172 0.7257172 0.7897284 :EIG00041: 0.8522221 0.8795954 0.9022253 0.9596182 0.9596182 :EIG00046: 0.9783643 1.1287987 1.1331376 1.1331376 1.1676302 :EIG00051: 1.1895580 1.1951676 1.1959784 1.1959784 1.2329161 :EIG00056: 1.2329161 1.2870693 1.4078499 1.4078499 1.4771310 :EIG00061: 1.5350749 1.5642051 1.5783164 1.5904235 1.5904235 :EIG00066: 1.6492761 1.8968892 1.9007019 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303338 0.344879 2.00000000 :BAN00027: 27 0.318667 0.361814 2.00000000 :BAN00028: 28 0.334984 0.394233 2.00000000 :BAN00029: 29 0.367788 0.420173 2.00000000 :BAN00030: 30 0.402523 0.457386 2.00000000 :BAN00031: 31 0.411856 0.497241 2.00000000 :BAN00032: 32 0.425861 0.502793 2.00000000 :BAN00033: 33 0.449783 0.531446 1.94053683 :BAN00034: 34 0.462293 0.532194 1.86473650 :BAN00035: 35 0.479207 0.605997 0.12705271 :BAN00036: 36 0.486146 0.632961 0.06767396 :BAN00037: 37 0.561287 0.719133 0.00000000 :BAN00038: 38 0.568632 0.725717 0.00000000 :BAN00039: 39 0.688493 0.842961 0.00000000 :BAN00040: 40 0.754836 0.907329 0.00000000 :BAN00041: 41 0.839288 0.960760 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072201 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3782 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.218818 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2817 1.2670 1.1798 2.4477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0999 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.124255 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590010.0168 0.0102 0.5302 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5723 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.297028 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430823651 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2010202024 = 26.1834267352 sum_i Sigma_oo(i)*n(i)/2= 81.9788909114 *n/2= 81.9687944225 :EORB -0.700849944956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325986487 Ry :2S 001: 2S -431.308770254 Ry :2PP001: 2P* -406.201405217 Ry :2P 001: 2P -378.143484187 Ry :3S 001: 3S -90.233153676 Ry :3PP001: 3P* -79.700300167 Ry :3P 001: 3P -74.276871729 Ry :3DD001: 3D* -55.807476893 Ry :3D 001: 3D -54.651469601 Ry :4S 001: 4S -16.878429363 Ry :4PP001: 4P* -13.050338020 Ry :4P 001: 4P -11.920182771 Ry :4DD001: 4D* -5.670444285 Ry :4D 001: 4D -5.478377955 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280484394 Ry :2S 002: 2S -59.205138424 Ry :2PP002: 2P* -50.907302796 Ry :2P 002: 2P -49.989884121 Ry :3S 002: 3S -5.873917364 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.429 0.000 0.000 -453.429 :1S 003: 1S -860.107202803 Ry :2S 003: 2S -108.239859494 Ry :2PP003: 2P* -96.596389224 Ry :2P 003: 2P -93.909107563 Ry :3S 003: 3S -12.997054952 Ry :3PP003: 3P* -9.086026718 Ry :3P 003: 3P -8.716985683 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904669 0.000000 485343.552146 485746.456814 :RTO002: 2 6.068715 0.000000 15302.946222 15309.014937 :RTO003: 3 40.994845 0.000000 36570.167330 36611.162176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348203 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025588 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000303 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000052 :DIS : CHARGE DISTANCE ( 0.0000303 for atom 2 spin 1) 0.0000149 :BIG check (qbig,qrms,qtot) 0.101D-04 0.138D-04 0.149D-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 15.66627 DISTAN 0.0000137 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000304 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 0.8252 Expected 0.0794 Next 0.2010 All 0.8451 :INFO : Bounds 0.237D+00 0.200D+00 0.498D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.912 RED 0.825 PRED 0.079 NEXT 0.201 :INFO : DMIXM and Projections 0.200D+00 0.201D+00 :DIRP : |BROYD|= 0.269D-03 |PRATT|= 0.561D-04 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.283D-03 ANGLE= 16.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554678 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697957 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348124 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984983 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.891 0.000 0.000 121.891 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 0.000 121.891 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 121.891000000 partial forces ------- Ba122.scf0 -------- --------- :ITE706:706. 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 = 0.17806E+00 :EFG001: EFG = -8.26280 *10**21 V / m**2 V20 TOT/SRF= -7.15579 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13140 0.00000 0.00000 4.13140 0.00000 0.00000 0.00000 4.13140 0.00000 0.00000 4.13140 0.00000 0.00000 0.00000 -8.26280 0.00000 0.00000 -8.26280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05677 *10**21 V / m**2 V20 TOT/SRF= 0.91519 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52839 0.00000 0.00000 -0.52839 0.00000 0.00000 0.00000 -0.52839 0.00000 0.00000 -0.52839 0.00000 0.00000 0.00000 1.05677 0.00000 0.00000 1.05677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.30954 *10**21 V / m**2 V20 TOT/SRF= -0.26807 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15477 0.00000 0.00000 0.15477 0.00000 0.00000 0.00000 0.15477 0.00000 0.00000 0.15477 0.00000 0.00000 0.00000 -0.30954 0.00000 0.00000 -0.30954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.338 0.000 0.000 575.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114540E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114540E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033306E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033306E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864573E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864573E-03 :DEN : DENSITY INTEGRALS = -12241.302819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847093 -3.3847093 -3.3797062 -3.3797062 -3.3766306 :EIG00006: -3.3755488 -2.0033603 -2.0033452 -2.0033452 -2.0033353 :EIG00011: -2.0033353 -2.0032976 -2.0024665 -2.0024063 -2.0023396 :EIG00016: -2.0022589 -1.4608552 -0.4018111 -0.3577993 -0.3577993 :EIG00021: -0.3150972 -0.1766807 0.1965143 0.2982191 0.3116012 :EIG00026: 0.3116012 0.3519070 0.3780596 0.3780596 0.4541869 :EIG00031: 0.4581436 0.4971583 0.5174757 0.5174757 0.5410515 :EIG00036: 0.6199461 0.7191351 0.7257165 0.7257165 0.7897291 :EIG00041: 0.8522231 0.8795940 0.9022300 0.9596202 0.9596202 :EIG00046: 0.9783655 1.1287967 1.1331385 1.1331385 1.1676317 :EIG00051: 1.1895591 1.1951690 1.1959797 1.1959797 1.2329179 :EIG00056: 1.2329179 1.2870699 1.4078512 1.4078512 1.4771313 :EIG00061: 1.5350775 1.5642051 1.5783182 1.5904239 1.5904239 :EIG00066: 1.6492778 1.8968887 1.9007031 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303336 0.344879 2.00000000 :BAN00027: 27 0.318667 0.361818 2.00000000 :BAN00028: 28 0.334985 0.394232 2.00000000 :BAN00029: 29 0.367789 0.420178 2.00000000 :BAN00030: 30 0.402525 0.457380 2.00000000 :BAN00031: 31 0.411856 0.497253 2.00000000 :BAN00032: 32 0.425862 0.502794 2.00000000 :BAN00033: 33 0.449785 0.531444 1.94053645 :BAN00034: 34 0.462290 0.532192 1.86476867 :BAN00035: 35 0.479204 0.605998 0.12704373 :BAN00036: 36 0.486148 0.632962 0.06765115 :BAN00037: 37 0.561290 0.719135 0.00000000 :BAN00038: 38 0.568636 0.725716 0.00000000 :BAN00039: 39 0.688495 0.842961 0.00000000 :BAN00040: 40 0.754838 0.907331 0.00000000 :BAN00041: 41 0.839290 0.960761 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3782 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.218865 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2817 1.2669 1.1798 2.4478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0999 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.116973 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590010.0168 0.0102 0.5302 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5723 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.297396 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430718782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2010202024 = 26.1834267352 sum_i Sigma_oo(i)*n(i)/2= 81.9788909114 *n/2= 81.9687944225 :EORB -0.700849944956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325974160 Ry :2S 001: 2S -431.308760184 Ry :2PP001: 2P* -406.201394650 Ry :2P 001: 2P -378.143473790 Ry :3S 001: 3S -90.233147902 Ry :3PP001: 3P* -79.700294190 Ry :3P 001: 3P -74.276865951 Ry :3DD001: 3D* -55.807470555 Ry :3D 001: 3D -54.651463335 Ry :4S 001: 4S -16.878427179 Ry :4PP001: 4P* -13.050335910 Ry :4P 001: 4P -11.920180782 Ry :4DD001: 4D* -5.670442474 Ry :4D 001: 4D -5.478376178 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280484864 Ry :2S 002: 2S -59.205137056 Ry :2PP002: 2P* -50.907301666 Ry :2P 002: 2P -49.989882970 Ry :3S 002: 3S -5.873914612 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.443 0.000 0.000 -453.443 :1S 003: 1S -860.107195499 Ry :2S 003: 2S -108.239854712 Ry :2PP003: 2P* -96.596384051 Ry :2P 003: 2P -93.909102443 Ry :3S 003: 3S -12.997053231 Ry :3PP003: 3P* -9.086025004 Ry :3P 003: 3P -8.716984009 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904674 0.000000 485343.551238 485746.455913 :RTO002: 2 6.068733 0.000000 15302.946242 15309.014976 :RTO003: 3 40.994870 0.000000 36570.167160 36611.162030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348184 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554678 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697957 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348124 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000094 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000178 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000072 :DIS : CHARGE DISTANCE ( 0.0000178 for atom 2 spin 1) 0.0000119 :BIG check (qbig,qrms,qtot) 0.594D-05 0.909D-05 0.119D-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 15.66633 DISTAN 0.0000041 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000052 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 0.2454 Expected 0.2010 Next 0.7107 All 0.1766 :INFO : Bounds 0.400D+00 0.200D+00 0.141D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 3.820 RED 0.245 PRED 0.201 NEXT 0.711 :INFO : DMIXM and Projections 0.141D+00 0.711D+00 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.117D-04 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.545D-04 |PRATT|= 0.351D-04 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984986 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.895 0.000 0.000 121.895 partial forces TOTAL FORCE 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 0.000 121.895 partial forces TOTAL FORCE WITH 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 121.895000000 partial forces ------- Ba122.scf0 -------- --------- :ITE707:707. 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 = 0.17806E+00 :EFG001: EFG = -8.26350 *10**21 V / m**2 V20 TOT/SRF= -7.15640 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13175 0.00000 0.00000 4.13175 0.00000 0.00000 0.00000 4.13175 0.00000 0.00000 4.13175 0.00000 0.00000 0.00000 -8.26350 0.00000 0.00000 -8.26350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05697 *10**21 V / m**2 V20 TOT/SRF= 0.91536 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52849 0.00000 0.00000 -0.52849 0.00000 0.00000 0.00000 -0.52849 0.00000 0.00000 -0.52849 0.00000 0.00000 0.00000 1.05697 0.00000 0.00000 1.05697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.30974 *10**21 V / m**2 V20 TOT/SRF= -0.26824 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15487 0.00000 0.00000 0.15487 0.00000 0.00000 0.00000 0.15487 0.00000 0.00000 0.15487 0.00000 0.00000 0.00000 -0.30974 0.00000 0.00000 -0.30974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.275 0.000 0.000 575.275 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114559E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114559E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033347E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033347E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864514E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864514E-03 :DEN : DENSITY INTEGRALS = -12241.302977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847080 -3.3847080 -3.3797049 -3.3797049 -3.3766291 :EIG00006: -3.3755473 -2.0033584 -2.0033432 -2.0033432 -2.0033332 :EIG00011: -2.0033332 -2.0032958 -2.0024647 -2.0024042 -2.0023378 :EIG00016: -2.0022568 -1.4608554 -0.4018113 -0.3577995 -0.3577995 :EIG00021: -0.3150964 -0.1766799 0.1965149 0.2982199 0.3116020 :EIG00026: 0.3116020 0.3519080 0.3780603 0.3780603 0.4541877 :EIG00031: 0.4581446 0.4971595 0.5174766 0.5174766 0.5410526 :EIG00036: 0.6199457 0.7191357 0.7257170 0.7257170 0.7897294 :EIG00041: 0.8522232 0.8795943 0.9022306 0.9596201 0.9596201 :EIG00046: 0.9783652 1.1287966 1.1331384 1.1331384 1.1676315 :EIG00051: 1.1895591 1.1951688 1.1959797 1.1959797 1.2329181 :EIG00056: 1.2329181 1.2870700 1.4078515 1.4078515 1.4771321 :EIG00061: 1.5350777 1.5642052 1.5783187 1.5904239 1.5904239 :EIG00066: 1.6492778 1.8968887 1.9007033 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303337 0.344880 2.00000000 :BAN00027: 27 0.318668 0.361819 2.00000000 :BAN00028: 28 0.334986 0.394233 2.00000000 :BAN00029: 29 0.367790 0.420179 2.00000000 :BAN00030: 30 0.402526 0.457381 2.00000000 :BAN00031: 31 0.411857 0.497255 2.00000000 :BAN00032: 32 0.425863 0.502795 2.00000000 :BAN00033: 33 0.449787 0.531445 1.94053562 :BAN00034: 34 0.462291 0.532193 1.86476847 :BAN00035: 35 0.479205 0.605998 0.12704422 :BAN00036: 36 0.486149 0.632962 0.06765170 :BAN00037: 37 0.561291 0.719136 0.00000000 :BAN00038: 38 0.568638 0.725717 0.00000000 :BAN00039: 39 0.688495 0.842962 0.00000000 :BAN00040: 40 0.754838 0.907331 0.00000000 :BAN00041: 41 0.839290 0.960762 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071817 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3110 0.1986 0.3779 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.231480 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037161 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1778 0.0268 2.1246 4.3082 0.0000 1.2813 1.2602 1.1803 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3153 6.1015 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.848261 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803440 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0167 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3161 0.0571 0.4210 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.337987 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429582755 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2038853481 = 26.18368656 sum_i Sigma_oo(i)*n(i)/2= 81.9806034659 *n/2= 82.0127758737 :EORB -0.706893930908 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325978058 Ry :2S 001: 2S -431.308763272 Ry :2PP001: 2P* -406.201397917 Ry :2P 001: 2P -378.143476996 Ry :3S 001: 3S -90.233149456 Ry :3PP001: 3P* -79.700295816 Ry :3P 001: 3P -74.276867508 Ry :3DD001: 3D* -55.807472309 Ry :3D 001: 3D -54.651465064 Ry :4S 001: 4S -16.878427516 Ry :4PP001: 4P* -13.050336226 Ry :4P 001: 4P -11.920181061 Ry :4DD001: 4D* -5.670442703 Ry :4D 001: 4D -5.478376397 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280480943 Ry :2S 002: 2S -59.205133835 Ry :2PP002: 2P* -50.907298328 Ry :2P 002: 2P -49.989879643 Ry :3S 002: 3S -5.873913203 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.404 0.000 0.000 -453.404 :1S 003: 1S -860.107193347 Ry :2S 003: 2S -108.239852462 Ry :2PP003: 2P* -96.596381811 Ry :2P 003: 2P -93.909100201 Ry :3S 003: 3S -12.997051185 Ry :3PP003: 3P* -9.086022970 Ry :3P 003: 3P -8.716981984 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897031 0.000000 485343.551551 485746.448582 :RTO002: 2 6.069248 0.000000 15302.946205 15309.015454 :RTO003: 3 40.996655 0.000000 36570.167174 36611.163829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2469325 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694226 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362750 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000907 :DIS : CHARGE DISTANCE ( 0.0016040 for atom 2 spin 1) 0.0007405 :BIG check (qbig,qrms,qtot) 0.535D-03 0.725D-03 0.741D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66632 DISTAN 0.0001895 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0006041 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 88.8775 Expected 0.7107 Next 0.0115 All 111.3121 :INFO : Bounds 0.704D-01 0.200D+00 0.868D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 3.866 RED 88.878 PRED 0.711 NEXT 0.012 :INFO : DMIXM and Projections 0.704D-01 0.115D-01 :DIRP : |BROYD|= 0.932D-04 |PRATT|= 0.271D-03 ANGLE= 70.2 DEGREES :DIRB : |BROYD|= 0.217D-03 |PRATT|= 0.196D-02 ANGLE= 61.7 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697982 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348139 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989968 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.871 0.000 0.000 121.871 partial forces TOTAL FORCE 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 0.000 121.871 partial forces TOTAL FORCE WITH 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 121.871000000 partial forces ------- Ba122.scf0 -------- --------- :ITE708:708. 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 = 0.17806E+00 :EFG001: EFG = -8.26342 *10**21 V / m**2 V20 TOT/SRF= -7.15633 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13171 0.00000 0.00000 4.13171 0.00000 0.00000 0.00000 4.13171 0.00000 0.00000 4.13171 0.00000 0.00000 0.00000 -8.26342 0.00000 0.00000 -8.26342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05945 *10**21 V / m**2 V20 TOT/SRF= 0.91751 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52973 0.00000 0.00000 -0.52973 0.00000 0.00000 0.00000 -0.52973 0.00000 0.00000 -0.52973 0.00000 0.00000 0.00000 1.05945 0.00000 0.00000 1.05945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.31139 *10**21 V / m**2 V20 TOT/SRF= -0.26967 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15570 0.00000 0.00000 0.15570 0.00000 0.00000 0.00000 0.15570 0.00000 0.00000 0.15570 0.00000 0.00000 0.00000 -0.31139 0.00000 0.00000 -0.31139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.399 0.000 0.000 575.399 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114354E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033463E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033463E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864319E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864319E-03 :DEN : DENSITY INTEGRALS = -12241.302719 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847066 -3.3847066 -3.3797035 -3.3797035 -3.3766305 :EIG00006: -3.3755487 -2.0033635 -2.0033480 -2.0033480 -2.0033380 :EIG00011: -2.0033380 -2.0033009 -2.0024698 -2.0024089 -2.0023429 :EIG00016: -2.0022615 -1.4608550 -0.4018114 -0.3577989 -0.3577989 :EIG00021: -0.3150984 -0.1766820 0.1965141 0.2982199 0.3116012 :EIG00026: 0.3116012 0.3519092 0.3780591 0.3780591 0.4541872 :EIG00031: 0.4581439 0.4971607 0.5174763 0.5174763 0.5410545 :EIG00036: 0.6199456 0.7191349 0.7257161 0.7257161 0.7897283 :EIG00041: 0.8522229 0.8795937 0.9022302 0.9596201 0.9596201 :EIG00046: 0.9783660 1.1287960 1.1331388 1.1331388 1.1676316 :EIG00051: 1.1895591 1.1951688 1.1959797 1.1959797 1.2329173 :EIG00056: 1.2329173 1.2870698 1.4078512 1.4078512 1.4771305 :EIG00061: 1.5350770 1.5642043 1.5783182 1.5904240 1.5904240 :EIG00066: 1.6492776 1.8968881 1.9007029 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303336 0.344878 2.00000000 :BAN00027: 27 0.318667 0.361818 2.00000000 :BAN00028: 28 0.334986 0.394233 2.00000000 :BAN00029: 29 0.367789 0.420180 2.00000000 :BAN00030: 30 0.402526 0.457381 2.00000000 :BAN00031: 31 0.411856 0.497256 2.00000000 :BAN00032: 32 0.425863 0.502795 2.00000000 :BAN00033: 33 0.449787 0.531444 1.94053418 :BAN00034: 34 0.462290 0.532193 1.86477176 :BAN00035: 35 0.479205 0.605998 0.12704347 :BAN00036: 36 0.486150 0.632962 0.06765059 :BAN00037: 37 0.561292 0.719135 0.00000000 :BAN00038: 38 0.568638 0.725716 0.00000000 :BAN00039: 39 0.688495 0.842961 0.00000000 :BAN00040: 40 0.754838 0.907331 0.00000000 :BAN00041: 41 0.839290 0.960761 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3110 0.1986 0.3779 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.231420 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037156 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1778 0.0268 2.1246 4.3082 0.0000 1.2814 1.2602 1.1803 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3153 6.1015 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.847386 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803449 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0167 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3161 0.0571 0.4210 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.338041 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000003 :SUM : SUM OF EIGENVALUES = -77.429681915 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2038853481 = 26.18368656 sum_i Sigma_oo(i)*n(i)/2= 81.9806034659 *n/2= 82.0127758737 :EORB -0.706893930908 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325975906 Ry :2S 001: 2S -431.308761696 Ry :2PP001: 2P* -406.201396213 Ry :2P 001: 2P -378.143475335 Ry :3S 001: 3S -90.233148912 Ry :3PP001: 3P* -79.700295225 Ry :3P 001: 3P -74.276866958 Ry :3DD001: 3D* -55.807471635 Ry :3D 001: 3D -54.651464406 Ry :4S 001: 4S -16.878427446 Ry :4PP001: 4P* -13.050336146 Ry :4P 001: 4P -11.920180979 Ry :4DD001: 4D* -5.670442590 Ry :4D 001: 4D -5.478376282 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280481093 Ry :2S 002: 2S -59.205133384 Ry :2PP002: 2P* -50.907297957 Ry :2P 002: 2P -49.989879265 Ry :3S 002: 3S -5.873912682 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.478 0.000 0.000 -453.478 :1S 003: 1S -860.107198973 Ry :2S 003: 2S -108.239857828 Ry :2PP003: 2P* -96.596387212 Ry :2P 003: 2P -93.909105597 Ry :3S 003: 3S -12.997056235 Ry :3PP003: 3P* -9.086028002 Ry :3P 003: 3P -8.716987006 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897027 0.000000 485343.551390 485746.448417 :RTO002: 2 6.069241 0.000000 15302.946209 15309.015451 :RTO003: 3 40.996739 0.000000 36570.167138 36611.163876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2469355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362699 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99418 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697982 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348139 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015993 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001019 :DIS : CHARGE DISTANCE ( 0.0015993 for atom 2 spin 1) 0.0007437 :BIG check (qbig,qrms,qtot) 0.533D-03 0.724D-03 0.744D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66633 DISTAN 0.0001882 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0006018 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.9947 Expected 0.0115 Next 0.0054 All 0.9960 :INFO : Bounds 0.706D-01 0.200D+00 0.187D+02 0.706D-01 :DIRM : MEMORY 8/8 RESCALE 3.924 RED 0.995 PRED 0.012 NEXT 0.005 :INFO : DMIXM and Projections 0.706D-01 0.536D-02 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.274D-03 ANGLE= 104.9 DEGREES :DIRB : |BROYD|= 0.266D-03 |PRATT|= 0.196D-02 ANGLE= 120.9 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989960 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.921 0.000 0.000 121.921 partial forces TOTAL FORCE 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 0.000 121.921 partial forces TOTAL FORCE WITH 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 121.921000000 partial forces ------- Ba122.scf0 -------- --------- :ITE709:709. 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 = 0.17806E+00 :EFG001: EFG = -8.26485 *10**21 V / m**2 V20 TOT/SRF= -7.15757 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13242 0.00000 0.00000 4.13242 0.00000 0.00000 0.00000 4.13242 0.00000 0.00000 4.13242 0.00000 0.00000 0.00000 -8.26485 0.00000 0.00000 -8.26485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.51042E+00 :EFG002: EFG = 1.05768 *10**21 V / m**2 V20 TOT/SRF= 0.91598 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52884 0.00000 0.00000 -0.52884 0.00000 0.00000 0.00000 -0.52884 0.00000 0.00000 -0.52884 0.00000 0.00000 0.00000 1.05768 0.00000 0.00000 1.05768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.30965 *10**21 V / m**2 V20 TOT/SRF= -0.26816 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15482 0.00000 0.00000 0.15482 0.00000 0.00000 0.00000 0.15482 0.00000 0.00000 0.15482 0.00000 0.00000 0.00000 -0.30965 0.00000 0.00000 -0.30965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.194 0.000 0.000 575.194 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114631E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114631E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033392E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864448E-03 :DEN : DENSITY INTEGRALS = -12241.303167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847080 -3.3847080 -3.3797049 -3.3797049 -3.3766311 :EIG00006: -3.3755493 -2.0033554 -2.0033399 -2.0033399 -2.0033299 :EIG00011: -2.0033299 -2.0032928 -2.0024616 -2.0024008 -2.0023347 :EIG00016: -2.0022534 -1.4608549 -0.4018111 -0.3577992 -0.3577992 :EIG00021: -0.3150952 -0.1766787 0.1965155 0.2982207 0.3116017 :EIG00026: 0.3116017 0.3519085 0.3780605 0.3780605 0.4541867 :EIG00031: 0.4581433 0.4971599 0.5174761 0.5174761 0.5410530 :EIG00036: 0.6199459 0.7191365 0.7257170 0.7257170 0.7897300 :EIG00041: 0.8522234 0.8795940 0.9022311 0.9596205 0.9596205 :EIG00046: 0.9783651 1.1287962 1.1331389 1.1331389 1.1676319 :EIG00051: 1.1895595 1.1951693 1.1959803 1.1959803 1.2329185 :EIG00056: 1.2329185 1.2870705 1.4078522 1.4078522 1.4771333 :EIG00061: 1.5350784 1.5642057 1.5783192 1.5904243 1.5904243 :EIG00066: 1.6492781 1.8968884 1.9007036 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303337 0.344880 2.00000000 :BAN00027: 27 0.318668 0.361819 2.00000000 :BAN00028: 28 0.334986 0.394232 2.00000000 :BAN00029: 29 0.367790 0.420179 2.00000000 :BAN00030: 30 0.402527 0.457380 2.00000000 :BAN00031: 31 0.411856 0.497255 2.00000000 :BAN00032: 32 0.425863 0.502795 2.00000000 :BAN00033: 33 0.449786 0.531445 1.94053574 :BAN00034: 34 0.462290 0.532193 1.86477147 :BAN00035: 35 0.479204 0.605998 0.12704385 :BAN00036: 36 0.486149 0.632962 0.06764894 :BAN00037: 37 0.561291 0.719136 0.00000000 :BAN00038: 38 0.568637 0.725717 0.00000000 :BAN00039: 39 0.688495 0.842961 0.00000000 :BAN00040: 40 0.754838 0.907332 0.00000000 :BAN00041: 41 0.839290 0.960762 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3110 0.1986 0.3779 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.231635 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1778 0.0268 2.1246 4.3082 0.0000 1.2814 1.2602 1.1803 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3153 6.1015 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.847620 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803435 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0167 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3161 0.0571 0.4210 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.337898 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429518526 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2038853481 = 26.18368656 sum_i Sigma_oo(i)*n(i)/2= 81.9806034659 *n/2= 82.0127758737 :EORB -0.706893930908 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325981732 Ry :2S 001: 2S -431.308765980 Ry :2PP001: 2P* -406.201400841 Ry :2P 001: 2P -378.143479847 Ry :3S 001: 3S -90.233150324 Ry :3PP001: 3P* -79.700296770 Ry :3P 001: 3P -74.276868378 Ry :3DD001: 3D* -55.807473417 Ry :3D 001: 3D -54.651466141 Ry :4S 001: 4S -16.878426988 Ry :4PP001: 4P* -13.050335676 Ry :4P 001: 4P -11.920180471 Ry :4DD001: 4D* -5.670442069 Ry :4D 001: 4D -5.478375754 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280479403 Ry :2S 002: 2S -59.205133404 Ry :2PP002: 2P* -50.907297745 Ry :2P 002: 2P -49.989879073 Ry :3S 002: 3S -5.873913888 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.358 0.000 0.000 -453.358 :1S 003: 1S -860.107188281 Ry :2S 003: 2S -108.239847790 Ry :2PP003: 2P* -96.596377058 Ry :2P 003: 2P -93.909095459 Ry :3S 003: 3S -12.997047826 Ry :3PP003: 3P* -9.086019632 Ry :3P 003: 3P -8.716978674 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896950 0.000000 485343.551918 485746.448868 :RTO002: 2 6.069252 0.000000 15302.946186 15309.015438 :RTO003: 3 40.996616 0.000000 36570.167161 36611.163777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2469279 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362828 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000871 :DIS : CHARGE DISTANCE ( 0.0016132 for atom 2 spin 1) 0.0007431 :BIG check (qbig,qrms,qtot) 0.538D-03 0.729D-03 0.743D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66632 DISTAN 0.0001899 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0006062 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 1.0083 Expected 0.0054 Next 0.0103 All 1.0075 :INFO : Bounds 0.701D-01 0.200D+00 0.967D+01 0.701D-01 :DIRM : MEMORY 8/8 RESCALE 4.012 RED 1.008 PRED 0.005 NEXT 0.010 :INFO : DMIXM and Projections 0.701D-01 0.103D-01 :DIRP : |BROYD|= 0.536D-04 |PRATT|= 0.281D-03 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.248D-03 |PRATT|= 0.196D-02 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697958 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348132 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989970 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.836 0.000 0.000 121.836 partial forces TOTAL FORCE 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 0.000 121.836 partial forces TOTAL FORCE WITH 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 121.836000000 partial forces ------- Ba122.scf0 -------- --------- :ITE710:710. 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 = 0.17806E+00 :EFG001: EFG = -8.26409 *10**21 V / m**2 V20 TOT/SRF= -7.15691 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13205 0.00000 0.00000 4.13205 0.00000 0.00000 0.00000 4.13205 0.00000 0.00000 4.13205 0.00000 0.00000 0.00000 -8.26409 0.00000 0.00000 -8.26409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05505 *10**21 V / m**2 V20 TOT/SRF= 0.91370 -0.02993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52752 0.00000 0.00000 -0.52752 0.00000 0.00000 0.00000 -0.52752 0.00000 0.00000 -0.52752 0.00000 0.00000 0.00000 1.05505 0.00000 0.00000 1.05505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.30981 *10**21 V / m**2 V20 TOT/SRF= -0.26830 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15491 0.00000 0.00000 0.15491 0.00000 0.00000 0.00000 0.15491 0.00000 0.00000 0.15491 0.00000 0.00000 0.00000 -0.30981 0.00000 0.00000 -0.30981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.308 0.000 0.000 575.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114594E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114594E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033414E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864399E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864399E-03 :DEN : DENSITY INTEGRALS = -12241.303021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77970 -0.74009 v5,v5c,v5x -1.51978 -0.77970 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847091 -3.3847091 -3.3797060 -3.3797060 -3.3766224 :EIG00006: -3.3755406 -2.0033590 -2.0033439 -2.0033439 -2.0033339 :EIG00011: -2.0033339 -2.0032964 -2.0024653 -2.0024049 -2.0023384 :EIG00016: -2.0022575 -1.4608565 -0.4018116 -0.3578008 -0.3578008 :EIG00021: -0.3150961 -0.1766798 0.1965151 0.2982187 0.3116041 :EIG00026: 0.3116041 0.3519065 0.3780616 0.3780616 0.4541909 :EIG00031: 0.4581488 0.4971573 0.5174788 0.5174788 0.5410508 :EIG00036: 0.6199455 0.7191355 0.7257185 0.7257185 0.7897296 :EIG00041: 0.8522233 0.8795959 0.9022302 0.9596197 0.9596197 :EIG00046: 0.9783641 1.1287982 1.1331376 1.1331376 1.1676307 :EIG00051: 1.1895586 1.1951682 1.1959790 1.1959790 1.2329181 :EIG00056: 1.2329181 1.2870702 1.4078510 1.4078510 1.4771323 :EIG00061: 1.5350774 1.5642058 1.5783190 1.5904240 1.5904240 :EIG00066: 1.6492777 1.8968893 1.9007033 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303339 0.344880 2.00000000 :BAN00027: 27 0.318669 0.361819 2.00000000 :BAN00028: 28 0.334987 0.394235 2.00000000 :BAN00029: 29 0.367791 0.420179 2.00000000 :BAN00030: 30 0.402527 0.457385 2.00000000 :BAN00031: 31 0.411858 0.497252 2.00000000 :BAN00032: 32 0.425864 0.502795 2.00000000 :BAN00033: 33 0.449788 0.531447 1.94053529 :BAN00034: 34 0.462294 0.532195 1.86475760 :BAN00035: 35 0.479208 0.605999 0.12704742 :BAN00036: 36 0.486150 0.632963 0.06766053 :BAN00037: 37 0.561292 0.719135 0.00000000 :BAN00038: 38 0.568638 0.725718 0.00000000 :BAN00039: 39 0.688494 0.842962 0.00000000 :BAN00040: 40 0.754837 0.907331 0.00000000 :BAN00041: 41 0.839289 0.960761 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3110 0.1986 0.3779 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.231550 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037150 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1778 0.0268 2.1246 4.3082 0.0000 1.2813 1.2603 1.1803 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3153 6.1015 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.850808 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803442 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0167 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3161 0.0571 0.4210 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.337983 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429560328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2038853481 = 26.18368656 sum_i Sigma_oo(i)*n(i)/2= 81.9806034659 *n/2= 82.0127758737 :EORB -0.706893930908 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325976241 Ry :2S 001: 2S -431.308761992 Ry :2PP001: 2P* -406.201396519 Ry :2P 001: 2P -378.143475638 Ry :3S 001: 3S -90.233149196 Ry :3PP001: 3P* -79.700295507 Ry :3P 001: 3P -74.276867247 Ry :3DD001: 3D* -55.807471914 Ry :3D 001: 3D -54.651464686 Ry :4S 001: 4S -16.878428215 Ry :4PP001: 4P* -13.050336948 Ry :4P 001: 4P -11.920181819 Ry :4DD001: 4D* -5.670443522 Ry :4D 001: 4D -5.478377227 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280477311 Ry :2S 002: 2S -59.205131167 Ry :2PP002: 2P* -50.907295532 Ry :2P 002: 2P -49.989876858 Ry :3S 002: 3S -5.873911647 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.431 0.000 0.000 -453.431 :1S 003: 1S -860.107195229 Ry :2S 003: 2S -108.239854206 Ry :2PP003: 2P* -96.596383598 Ry :2P 003: 2P -93.909101982 Ry :3S 003: 3S -12.997051915 Ry :3PP003: 3P* -9.086023687 Ry :3P 003: 3P -8.716982680 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897118 0.000000 485343.551323 485746.448442 :RTO002: 2 6.069241 0.000000 15302.946179 15309.015420 :RTO003: 3 40.996656 0.000000 36570.167205 36611.163861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2469460 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362641 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026333 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697958 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348132 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015959 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000912 :DIS : CHARGE DISTANCE ( 0.0015959 for atom 2 spin 1) 0.0007365 :BIG check (qbig,qrms,qtot) 0.532D-03 0.721D-03 0.737D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66632 DISTAN 0.0001873 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0005979 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 0.9861 Expected 0.0103 Next 0.0087 All 0.9862 :INFO : Bounds 0.711D-01 0.200D+00 0.115D+02 0.711D-01 :DIRM : MEMORY 8/8 RESCALE 4.366 RED 0.986 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.711D-01 0.868D-02 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.305D-03 ANGLE= 133.0 DEGREES :DIRB : |BROYD|= 0.473D-03 |PRATT|= 0.196D-02 ANGLE= 144.7 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697982 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989966 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.877 0.000 0.000 121.877 partial forces TOTAL FORCE 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 0.000 121.877 partial forces TOTAL FORCE WITH 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 121.877000000 partial forces ------- Ba122.scf0 -------- --------- :ITE711:711. 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 = 0.17806E+00 :EFG001: EFG = -8.26295 *10**21 V / m**2 V20 TOT/SRF= -7.15592 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13147 0.00000 0.00000 4.13147 0.00000 0.00000 0.00000 4.13147 0.00000 0.00000 4.13147 0.00000 0.00000 0.00000 -8.26295 0.00000 0.00000 -8.26295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05936 *10**21 V / m**2 V20 TOT/SRF= 0.91743 -0.02991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52968 0.00000 0.00000 -0.52968 0.00000 0.00000 0.00000 -0.52968 0.00000 0.00000 -0.52968 0.00000 0.00000 0.00000 1.05936 0.00000 0.00000 1.05936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.30990 *10**21 V / m**2 V20 TOT/SRF= -0.26839 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15495 0.00000 0.00000 0.15495 0.00000 0.00000 0.00000 0.15495 0.00000 0.00000 0.15495 0.00000 0.00000 0.00000 -0.30990 0.00000 0.00000 -0.30990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.259 0.000 0.000 575.259 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114483E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033253E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033253E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864600E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864600E-03 :DEN : DENSITY INTEGRALS = -12241.302767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847097 -3.3847097 -3.3797066 -3.3797066 -3.3766386 :EIG00006: -3.3755568 -2.0033574 -2.0033421 -2.0033421 -2.0033321 :EIG00011: -2.0033321 -2.0032948 -2.0024637 -2.0024031 -2.0023368 :EIG00016: -2.0022557 -1.4608552 -0.4018114 -0.3577992 -0.3577992 :EIG00021: -0.3150965 -0.1766800 0.1965142 0.2982201 0.3115987 :EIG00026: 0.3115987 0.3519076 0.3780583 0.3780583 0.4541829 :EIG00031: 0.4581386 0.4971593 0.5174729 0.5174729 0.5410520 :EIG00036: 0.6199454 0.7191355 0.7257147 0.7257147 0.7897292 :EIG00041: 0.8522225 0.8795922 0.9022304 0.9596202 0.9596202 :EIG00046: 0.9783655 1.1287948 1.1331383 1.1331383 1.1676314 :EIG00051: 1.1895586 1.1951686 1.1959796 1.1959796 1.2329178 :EIG00056: 1.2329178 1.2870695 1.4078515 1.4078515 1.4771316 :EIG00061: 1.5350777 1.5642045 1.5783178 1.5904231 1.5904231 :EIG00066: 1.6492772 1.8968882 1.9007033 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303334 0.344879 2.00000000 :BAN00027: 27 0.318665 0.361818 2.00000000 :BAN00028: 28 0.334984 0.394230 2.00000000 :BAN00029: 29 0.367788 0.420177 2.00000000 :BAN00030: 30 0.402524 0.457375 2.00000000 :BAN00031: 31 0.411854 0.497254 2.00000000 :BAN00032: 32 0.425861 0.502794 2.00000000 :BAN00033: 33 0.449784 0.531441 1.94053774 :BAN00034: 34 0.462286 0.532190 1.86477964 :BAN00035: 35 0.479199 0.605996 0.12704104 :BAN00036: 36 0.486147 0.632960 0.06764158 :BAN00037: 37 0.561288 0.719135 0.00000000 :BAN00038: 38 0.568635 0.725715 0.00000000 :BAN00039: 39 0.688494 0.842960 0.00000000 :BAN00040: 40 0.754838 0.907331 0.00000000 :BAN00041: 41 0.839290 0.960762 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071811 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3110 0.1986 0.3779 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.231439 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037187 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1778 0.0268 2.1246 4.3082 0.0000 1.2814 1.2602 1.1803 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3153 6.1016 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.845690 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803433 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0167 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3161 0.0571 0.4210 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.337956 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429665640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2038853481 = 26.18368656 sum_i Sigma_oo(i)*n(i)/2= 81.9806034659 *n/2= 82.0127758737 :EORB -0.706893930908 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325980364 Ry :2S 001: 2S -431.308765254 Ry :2PP001: 2P* -406.201399969 Ry :2P 001: 2P -378.143479024 Ry :3S 001: 3S -90.233150788 Ry :3PP001: 3P* -79.700297181 Ry :3P 001: 3P -74.276868837 Ry :3DD001: 3D* -55.807473730 Ry :3D 001: 3D -54.651466473 Ry :4S 001: 4S -16.878428030 Ry :4PP001: 4P* -13.050336710 Ry :4P 001: 4P -11.920181505 Ry :4DD001: 4D* -5.670443068 Ry :4D 001: 4D -5.478376750 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280488143 Ry :2S 002: 2S -59.205140543 Ry :2PP002: 2P* -50.907305131 Ry :2P 002: 2P -49.989886437 Ry :3S 002: 3S -5.873917658 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.386 0.000 0.000 -453.386 :1S 003: 1S -860.107190270 Ry :2S 003: 2S -108.239849757 Ry :2PP003: 2P* -96.596379020 Ry :2P 003: 2P -93.909097422 Ry :3S 003: 3S -12.997050031 Ry :3PP003: 3P* -9.086021831 Ry :3P 003: 3P -8.716980877 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896964 0.000000 485343.551727 485746.448690 :RTO002: 2 6.069254 0.000000 15302.946257 15309.015511 :RTO003: 3 40.996644 0.000000 36570.167107 36611.163751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2468996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0363010 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026245 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697982 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016310 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000887 :DIS : CHARGE DISTANCE ( 0.0016310 for atom 2 spin 1) 0.0007516 :BIG check (qbig,qrms,qtot) 0.544D-03 0.737D-03 0.752D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66632 DISTAN 0.0001921 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0006138 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 1.0261 Expected 0.0087 Next 0.0098 All 1.0266 :INFO : Bounds 0.692D-01 0.200D+00 0.102D+02 0.692D-01 :DIRM : MEMORY 8/8 RESCALE 4.566 RED 1.026 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.692D-01 0.984D-02 :DIRP : |BROYD|= 0.225D-03 |PRATT|= 0.319D-03 ANGLE= 53.3 DEGREES :DIRB : |BROYD|= 0.901D-03 |PRATT|= 0.197D-02 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698011 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989975 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.873 0.000 0.000 121.873 partial forces TOTAL FORCE 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 0.000 121.873 partial forces TOTAL FORCE WITH 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 121.873000000 partial forces ------- Ba122.scf0 -------- --------- :ITE712:712. 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 = 0.17806E+00 :EFG001: EFG = -8.26390 *10**21 V / m**2 V20 TOT/SRF= -7.15675 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13195 0.00000 0.00000 4.13195 0.00000 0.00000 0.00000 4.13195 0.00000 0.00000 4.13195 0.00000 0.00000 0.00000 -8.26390 0.00000 0.00000 -8.26390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05165 *10**21 V / m**2 V20 TOT/SRF= 0.91075 -0.02993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52582 0.00000 0.00000 -0.52582 0.00000 0.00000 0.00000 -0.52582 0.00000 0.00000 -0.52582 0.00000 0.00000 0.00000 1.05165 0.00000 0.00000 1.05165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.30991 *10**21 V / m**2 V20 TOT/SRF= -0.26839 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15495 0.00000 0.00000 0.15495 0.00000 0.00000 0.00000 0.15495 0.00000 0.00000 0.15495 0.00000 0.00000 0.00000 -0.30991 0.00000 0.00000 -0.30991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.118 0.000 0.000 575.118 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114737E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114737E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033644E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033644E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864334E-03 :DEN : DENSITY INTEGRALS = -12241.303459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847059 -3.3847059 -3.3797029 -3.3797029 -3.3766130 :EIG00006: -3.3755312 -2.0033562 -2.0033408 -2.0033408 -2.0033308 :EIG00011: -2.0033308 -2.0032936 -2.0024625 -2.0024017 -2.0023356 :EIG00016: -2.0022543 -1.4608535 -0.4018104 -0.3577977 -0.3577977 :EIG00021: -0.3150952 -0.1766783 0.1965166 0.2982192 0.3116071 :EIG00026: 0.3116071 0.3519076 0.3780635 0.3780635 0.4541952 :EIG00031: 0.4581537 0.4971586 0.5174822 0.5174822 0.5410528 :EIG00036: 0.6199472 0.7191367 0.7257213 0.7257213 0.7897299 :EIG00041: 0.8522247 0.8795973 0.9022304 0.9596204 0.9596204 :EIG00046: 0.9783663 1.1287988 1.1331408 1.1331408 1.1676336 :EIG00051: 1.1895614 1.1951708 1.1959815 1.1959815 1.2329184 :EIG00056: 1.2329184 1.2870713 1.4078524 1.4078524 1.4771338 :EIG00061: 1.5350777 1.5642062 1.5783195 1.5904259 1.5904259 :EIG00066: 1.6492791 1.8968890 1.9007029 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303342 0.344881 2.00000000 :BAN00027: 27 0.318671 0.361819 2.00000000 :BAN00028: 28 0.334989 0.394237 2.00000000 :BAN00029: 29 0.367793 0.420181 2.00000000 :BAN00030: 30 0.402529 0.457390 2.00000000 :BAN00031: 31 0.411861 0.497254 2.00000000 :BAN00032: 32 0.425868 0.502796 2.00000000 :BAN00033: 33 0.449791 0.531450 1.94053257 :BAN00034: 34 0.462299 0.532198 1.86474884 :BAN00035: 35 0.479213 0.606001 0.12704971 :BAN00036: 36 0.486153 0.632965 0.06766887 :BAN00037: 37 0.561296 0.719137 0.00000000 :BAN00038: 38 0.568641 0.725721 0.00000000 :BAN00039: 39 0.688496 0.842963 0.00000000 :BAN00040: 40 0.754839 0.907333 0.00000000 :BAN00041: 41 0.839291 0.960762 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071823 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3110 0.1986 0.3779 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.231311 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1778 0.0268 2.1246 4.3082 0.0000 1.2813 1.2603 1.1803 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.1015 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.852919 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803444 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0167 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3161 0.0571 0.4210 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.337898 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429355760 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2038853481 = 26.18368656 sum_i Sigma_oo(i)*n(i)/2= 81.9806034659 *n/2= 82.0127758737 :EORB -0.706893930908 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325983408 Ry :2S 001: 2S -431.308766510 Ry :2PP001: 2P* -406.201401622 Ry :2P 001: 2P -378.143480543 Ry :3S 001: 3S -90.233148856 Ry :3PP001: 3P* -79.700295394 Ry :3P 001: 3P -74.276866920 Ry :3DD001: 3D* -55.807472200 Ry :3D 001: 3D -54.651464893 Ry :4S 001: 4S -16.878424600 Ry :4PP001: 4P* -13.050333307 Ry :4P 001: 4P -11.920178106 Ry :4DD001: 4D* -5.670439764 Ry :4D 001: 4D -5.478373453 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280471702 Ry :2S 002: 2S -59.205123496 Ry :2PP002: 2P* -50.907288048 Ry :2P 002: 2P -49.989869359 Ry :3S 002: 3S -5.873906035 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.302 0.000 0.000 -453.302 :1S 003: 1S -860.107195790 Ry :2S 003: 2S -108.239853140 Ry :2PP003: 2P* -96.596382790 Ry :2P 003: 2P -93.909101140 Ry :3S 003: 3S -12.997048866 Ry :3PP003: 3P* -9.086020651 Ry :3P 003: 3P -8.716979621 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896977 0.000000 485343.552234 485746.449211 :RTO002: 2 6.069256 0.000000 15302.946136 15309.015392 :RTO003: 3 40.996599 0.000000 36570.167415 36611.164014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2469913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694284 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362386 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026354 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554353 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698011 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015562 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000849 :DIS : CHARGE DISTANCE ( 0.0015562 for atom 2 spin 1) 0.0007181 :BIG check (qbig,qrms,qtot) 0.519D-03 0.704D-03 0.718D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0001848 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0005851 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9576 Expected 0.0098 Next 0.0066 All 0.9535 :INFO : Bounds 0.726D-01 0.200D+00 0.151D+02 0.726D-01 :DIRM : MEMORY 8/8 RESCALE 4.658 RED 0.958 PRED 0.010 NEXT 0.007 :INFO : DMIXM and Projections 0.726D-01 0.660D-02 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.328D-03 ANGLE= 126.0 DEGREES :DIRB : |BROYD|= 0.603D-03 |PRATT|= 0.197D-02 ANGLE= 143.7 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697997 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025601 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989959 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.816 0.000 0.000 121.816 partial forces TOTAL FORCE 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 0.000 121.816 partial forces TOTAL FORCE WITH 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 121.816000000 partial forces ------- Ba122.scf0 -------- --------- :ITE713:713. 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 = 0.17806E+00 :EFG001: EFG = -8.26417 *10**21 V / m**2 V20 TOT/SRF= -7.15699 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13209 0.00000 0.00000 4.13209 0.00000 0.00000 0.00000 4.13209 0.00000 0.00000 4.13209 0.00000 0.00000 0.00000 -8.26417 0.00000 0.00000 -8.26417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05696 *10**21 V / m**2 V20 TOT/SRF= 0.91535 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52848 0.00000 0.00000 -0.52848 0.00000 0.00000 0.00000 -0.52848 0.00000 0.00000 -0.52848 0.00000 0.00000 0.00000 1.05696 0.00000 0.00000 1.05696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.30972 *10**21 V / m**2 V20 TOT/SRF= -0.26823 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15486 0.00000 0.00000 0.15486 0.00000 0.00000 0.00000 0.15486 0.00000 0.00000 0.15486 0.00000 0.00000 0.00000 -0.30972 0.00000 0.00000 -0.30972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.208 0.000 0.000 575.208 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114606E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033385E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033385E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864469E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864469E-03 :DEN : DENSITY INTEGRALS = -12241.303067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847079 -3.3847079 -3.3797048 -3.3797048 -3.3766295 :EIG00006: -3.3755477 -2.0033575 -2.0033421 -2.0033421 -2.0033321 :EIG00011: -2.0033321 -2.0032948 -2.0024637 -2.0024030 -2.0023368 :EIG00016: -2.0022556 -1.4608545 -0.4018109 -0.3577987 -0.3577987 :EIG00021: -0.3150959 -0.1766793 0.1965152 0.2982202 0.3116019 :EIG00026: 0.3116019 0.3519082 0.3780604 0.3780604 0.4541874 :EIG00031: 0.4581441 0.4971596 0.5174765 0.5174765 0.5410528 :EIG00036: 0.6199462 0.7191360 0.7257171 0.7257171 0.7897296 :EIG00041: 0.8522235 0.8795942 0.9022307 0.9596205 0.9596205 :EIG00046: 0.9783656 1.1287963 1.1331393 1.1331393 1.1676324 :EIG00051: 1.1895599 1.1951697 1.1959806 1.1959806 1.2329182 :EIG00056: 1.2329182 1.2870703 1.4078521 1.4078521 1.4771328 :EIG00061: 1.5350782 1.5642055 1.5783189 1.5904244 1.5904244 :EIG00066: 1.6492782 1.8968885 1.9007034 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303337 0.344880 2.00000000 :BAN00027: 27 0.318668 0.361819 2.00000000 :BAN00028: 28 0.334986 0.394233 2.00000000 :BAN00029: 29 0.367790 0.420179 2.00000000 :BAN00030: 30 0.402526 0.457381 2.00000000 :BAN00031: 31 0.411857 0.497255 2.00000000 :BAN00032: 32 0.425863 0.502795 2.00000000 :BAN00033: 33 0.449786 0.531445 1.94053545 :BAN00034: 34 0.462290 0.532193 1.86476948 :BAN00035: 35 0.479205 0.605998 0.12704414 :BAN00036: 36 0.486149 0.632962 0.06765094 :BAN00037: 37 0.561291 0.719136 0.00000000 :BAN00038: 38 0.568638 0.725717 0.00000000 :BAN00039: 39 0.688495 0.842962 0.00000000 :BAN00040: 40 0.754838 0.907332 0.00000000 :BAN00041: 41 0.839290 0.960762 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3110 0.1986 0.3779 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.231536 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037163 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1778 0.0268 2.1246 4.3082 0.0000 1.2813 1.2602 1.1803 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3153 6.1015 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.848099 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803438 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0167 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3161 0.0571 0.4210 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.337939 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429552251 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2038853481 = 26.18368656 sum_i Sigma_oo(i)*n(i)/2= 81.9806034659 *n/2= 82.0127758737 :EORB -0.706893930908 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325980300 Ry :2S 001: 2S -431.308764691 Ry :2PP001: 2P* -406.201399519 Ry :2P 001: 2P -378.143478536 Ry :3S 001: 3S -90.233149339 Ry :3PP001: 3P* -79.700295771 Ry :3P 001: 3P -74.276867394 Ry :3DD001: 3D* -55.807472391 Ry :3D 001: 3D -54.651465120 Ry :4S 001: 4S -16.878426332 Ry :4PP001: 4P* -13.050335031 Ry :4P 001: 4P -11.920179841 Ry :4DD001: 4D* -5.670441465 Ry :4D 001: 4D -5.478375154 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280479749 Ry :2S 002: 2S -59.205133094 Ry :2PP002: 2P* -50.907297517 Ry :2P 002: 2P -49.989878838 Ry :3S 002: 3S -5.873913255 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.363 0.000 0.000 -453.363 :1S 003: 1S -860.107192606 Ry :2S 003: 2S -108.239851467 Ry :2PP003: 2P* -96.596380852 Ry :2P 003: 2P -93.909099237 Ry :3S 003: 3S -12.997050059 Ry :3PP003: 3P* -9.086021850 Ry :3P 003: 3P -8.716980866 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896943 0.000000 485343.551844 485746.448786 :RTO002: 2 6.069252 0.000000 15302.946191 15309.015443 :RTO003: 3 40.996638 0.000000 36570.167214 36611.163852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2469324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694212 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362776 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697997 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025601 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000885 :DIS : CHARGE DISTANCE ( 0.0016059 for atom 2 spin 1) 0.0007408 :BIG check (qbig,qrms,qtot) 0.535D-03 0.726D-03 0.741D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66631 DISTAN 0.0001895 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0006040 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 1.0289 Expected 0.0066 Next 0.0063 All 1.0320 :INFO : Bounds 0.704D-01 0.200D+00 0.160D+02 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 4.765 RED 1.029 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.704D-01 0.626D-02 :DIRP : |BROYD|= 0.510D-04 |PRATT|= 0.334D-03 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.230D-03 |PRATT|= 0.197D-02 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989969 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.845 0.000 0.000 121.845 partial forces TOTAL FORCE 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 0.000 121.845 partial forces TOTAL FORCE WITH 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 121.845000000 partial forces ------- Ba122.scf0 -------- --------- :ITE714:714. 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 = 0.17806E+00 :EFG001: EFG = -8.26408 *10**21 V / m**2 V20 TOT/SRF= -7.15690 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13204 0.00000 0.00000 4.13204 0.00000 0.00000 0.00000 4.13204 0.00000 0.00000 4.13204 0.00000 0.00000 0.00000 -8.26408 0.00000 0.00000 -8.26408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05500 *10**21 V / m**2 V20 TOT/SRF= 0.91365 -0.02993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52750 0.00000 0.00000 -0.52750 0.00000 0.00000 0.00000 -0.52750 0.00000 0.00000 -0.52750 0.00000 0.00000 0.00000 1.05500 0.00000 0.00000 1.05500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.30974 *10**21 V / m**2 V20 TOT/SRF= -0.26824 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15487 0.00000 0.00000 0.15487 0.00000 0.00000 0.00000 0.15487 0.00000 0.00000 0.15487 0.00000 0.00000 0.00000 -0.30974 0.00000 0.00000 -0.30974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.253 0.000 0.000 575.253 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114656E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114656E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033519E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864417E-03 :DEN : DENSITY INTEGRALS = -12241.303353 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847065 -3.3847065 -3.3797035 -3.3797035 -3.3766212 :EIG00006: -3.3755393 -2.0033555 -2.0033402 -2.0033402 -2.0033302 :EIG00011: -2.0033302 -2.0032929 -2.0024617 -2.0024012 -2.0023348 :EIG00016: -2.0022537 -1.4608555 -0.4018113 -0.3577997 -0.3577997 :EIG00021: -0.3150954 -0.1766788 0.1965160 0.2982200 0.3116048 :EIG00026: 0.3116048 0.3519082 0.3780622 0.3780622 0.4541916 :EIG00031: 0.4581494 0.4971596 0.5174797 0.5174797 0.5410532 :EIG00036: 0.6199461 0.7191366 0.7257195 0.7257195 0.7897299 :EIG00041: 0.8522239 0.8795960 0.9022308 0.9596201 0.9596201 :EIG00046: 0.9783651 1.1287980 1.1331388 1.1331388 1.1676316 :EIG00051: 1.1895594 1.1951691 1.1959798 1.1959798 1.2329186 :EIG00056: 1.2329186 1.2870710 1.4078516 1.4078516 1.4771330 :EIG00061: 1.5350778 1.5642059 1.5783195 1.5904246 1.5904246 :EIG00066: 1.6492782 1.8968889 1.9007032 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303340 0.344881 2.00000000 :BAN00027: 27 0.318670 0.361820 2.00000000 :BAN00028: 28 0.334988 0.394235 2.00000000 :BAN00029: 29 0.367792 0.420181 2.00000000 :BAN00030: 30 0.402528 0.457386 2.00000000 :BAN00031: 31 0.411859 0.497255 2.00000000 :BAN00032: 32 0.425866 0.502795 2.00000000 :BAN00033: 33 0.449789 0.531448 1.94053365 :BAN00034: 34 0.462295 0.532196 1.86475759 :BAN00035: 35 0.479209 0.606000 0.12704628 :BAN00036: 36 0.486152 0.632964 0.06765927 :BAN00037: 37 0.561294 0.719137 0.00000000 :BAN00038: 38 0.568640 0.725720 0.00000000 :BAN00039: 39 0.688495 0.842963 0.00000000 :BAN00040: 40 0.754838 0.907332 0.00000000 :BAN00041: 41 0.839290 0.960762 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071822 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3110 0.1986 0.3779 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.231474 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1778 0.0268 2.1246 4.3082 0.0000 1.2813 1.2602 1.1803 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3153 6.1015 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.850418 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803441 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0167 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3161 0.0571 0.4210 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.337937 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429426923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2038853481 = 26.18368656 sum_i Sigma_oo(i)*n(i)/2= 81.9806034659 *n/2= 82.0127758737 :EORB -0.706893930908 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325979797 Ry :2S 001: 2S -431.308764545 Ry :2PP001: 2P* -406.201399295 Ry :2P 001: 2P -378.143478339 Ry :3S 001: 3S -90.233149857 Ry :3PP001: 3P* -79.700296258 Ry :3P 001: 3P -74.276867912 Ry :3DD001: 3D* -55.807472823 Ry :3D 001: 3D -54.651465563 Ry :4S 001: 4S -16.878427391 Ry :4PP001: 4P* -13.050336100 Ry :4P 001: 4P -11.920180926 Ry :4DD001: 4D* -5.670442571 Ry :4D 001: 4D -5.478376265 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280475978 Ry :2S 002: 2S -59.205128419 Ry :2PP002: 2P* -50.907292935 Ry :2P 002: 2P -49.989874248 Ry :3S 002: 3S -5.873909380 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.394 0.000 0.000 -453.394 :1S 003: 1S -860.107189461 Ry :2S 003: 2S -108.239848839 Ry :2PP003: 2P* -96.596378145 Ry :2P 003: 2P -93.909096541 Ry :3S 003: 3S -12.997048071 Ry :3PP003: 3P* -9.086019868 Ry :3P 003: 3P -8.716978894 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897083 0.000000 485343.551705 485746.448789 :RTO002: 2 6.069251 0.000000 15302.946172 15309.015423 :RTO003: 3 40.996614 0.000000 36570.167194 36611.163809 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2469625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694275 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362566 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348137 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003087 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000883 :DIS : CHARGE DISTANCE ( 0.0015809 for atom 2 spin 1) 0.0007294 :BIG check (qbig,qrms,qtot) 0.527D-03 0.715D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66631 DISTAN 0.0001871 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0005955 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 0.9866 Expected 0.0063 Next 0.0077 All 0.9861 :INFO : Bounds 0.714D-01 0.200D+00 0.129D+02 0.714D-01 :DIRM : MEMORY 8/8 RESCALE 4.862 RED 0.987 PRED 0.006 NEXT 0.008 :INFO : DMIXM and Projections 0.714D-01 0.774D-02 :DIRP : |BROYD|= 0.331D-04 |PRATT|= 0.341D-03 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.197D-02 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554469 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697970 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989963 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.859 0.000 0.000 121.859 partial forces TOTAL FORCE 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 0.000 121.859 partial forces TOTAL FORCE WITH 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 121.859000000 partial forces ------- Ba122.scf0 -------- --------- :ITE715:715. 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 = 0.17806E+00 :EFG001: EFG = -8.26395 *10**21 V / m**2 V20 TOT/SRF= -7.15679 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13197 0.00000 0.00000 4.13197 0.00000 0.00000 0.00000 4.13197 0.00000 0.00000 4.13197 0.00000 0.00000 0.00000 -8.26395 0.00000 0.00000 -8.26395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.05382 *10**21 V / m**2 V20 TOT/SRF= 0.91263 -0.02993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52691 0.00000 0.00000 -0.52691 0.00000 0.00000 0.00000 -0.52691 0.00000 0.00000 -0.52691 0.00000 0.00000 0.00000 1.05382 0.00000 0.00000 1.05382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.30958 *10**21 V / m**2 V20 TOT/SRF= -0.26810 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15479 0.00000 0.00000 0.15479 0.00000 0.00000 0.00000 0.15479 0.00000 0.00000 0.15479 0.00000 0.00000 0.00000 -0.30958 0.00000 0.00000 -0.30958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.264 0.000 0.000 575.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114700E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033567E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864418E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864418E-03 :DEN : DENSITY INTEGRALS = -12241.303463 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51978 -0.77969 -0.74009 v5,v5c,v5x -1.51978 -0.77969 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847056 -3.3847056 -3.3797025 -3.3797025 -3.3766172 :EIG00006: -3.3755354 -2.0033555 -2.0033403 -2.0033403 -2.0033303 :EIG00011: -2.0033303 -2.0032929 -2.0024618 -2.0024013 -2.0023349 :EIG00016: -2.0022539 -1.4608554 -0.4018111 -0.3577996 -0.3577996 :EIG00021: -0.3150954 -0.1766788 0.1965163 0.2982199 0.3116062 :EIG00026: 0.3116062 0.3519085 0.3780630 0.3780630 0.4541937 :EIG00031: 0.4581519 0.4971598 0.5174812 0.5174812 0.5410537 :EIG00036: 0.6199464 0.7191368 0.7257206 0.7257206 0.7897300 :EIG00041: 0.8522242 0.8795969 0.9022309 0.9596201 0.9596201 :EIG00046: 0.9783651 1.1287987 1.1331389 1.1331389 1.1676317 :EIG00051: 1.1895597 1.1951692 1.1959798 1.1959798 1.2329187 :EIG00056: 1.2329187 1.2870712 1.4078516 1.4078516 1.4771331 :EIG00061: 1.5350777 1.5642061 1.5783198 1.5904250 1.5904250 :EIG00066: 1.6492784 1.8968891 1.9007032 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303341 0.344881 2.00000000 :BAN00027: 27 0.318671 0.361820 2.00000000 :BAN00028: 28 0.334989 0.394236 2.00000000 :BAN00029: 29 0.367792 0.420181 2.00000000 :BAN00030: 30 0.402529 0.457388 2.00000000 :BAN00031: 31 0.411860 0.497255 2.00000000 :BAN00032: 32 0.425867 0.502796 2.00000000 :BAN00033: 33 0.449790 0.531449 1.94053340 :BAN00034: 34 0.462297 0.532198 1.86475447 :BAN00035: 35 0.479212 0.606001 0.12704820 :BAN00036: 36 0.486153 0.632965 0.06766393 :BAN00037: 37 0.561295 0.719137 0.00000000 :BAN00038: 38 0.568641 0.725721 0.00000000 :BAN00039: 39 0.688496 0.842963 0.00000000 :BAN00040: 40 0.754838 0.907332 0.00000000 :BAN00041: 41 0.839290 0.960762 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071824 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3110 0.1986 0.3779 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.231442 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1778 0.0268 2.1246 4.3082 0.0000 1.2813 1.2603 1.1803 2.4559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.1015 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.851432 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803443 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0167 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3161 0.0571 0.4210 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.337955 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429381418 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2038853481 = 26.18368656 sum_i Sigma_oo(i)*n(i)/2= 81.9806034659 *n/2= 82.0127758737 :EORB -0.706893930908 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325978994 Ry :2S 001: 2S -431.308763846 Ry :2PP001: 2P* -406.201398573 Ry :2P 001: 2P -378.143477624 Ry :3S 001: 3S -90.233149370 Ry :3PP001: 3P* -79.700295760 Ry :3P 001: 3P -74.276867424 Ry :3DD001: 3D* -55.807472306 Ry :3D 001: 3D -54.651465050 Ry :4S 001: 4S -16.878427166 Ry :4PP001: 4P* -13.050335885 Ry :4P 001: 4P -11.920180724 Ry :4DD001: 4D* -5.670442395 Ry :4D 001: 4D -5.478376092 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280473929 Ry :2S 002: 2S -59.205125944 Ry :2PP002: 2P* -50.907290502 Ry :2P 002: 2P -49.989871811 Ry :3S 002: 3S -5.873907323 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.401 0.000 0.000 -453.401 :1S 003: 1S -860.107189865 Ry :2S 003: 2S -108.239849205 Ry :2PP003: 2P* -96.596378522 Ry :2P 003: 2P -93.909096917 Ry :3S 003: 3S -12.997048171 Ry :3PP003: 3P* -9.086019964 Ry :3P 003: 3P -8.716978984 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897118 0.000000 485343.551649 485746.448767 :RTO002: 2 6.069250 0.000000 15302.946162 15309.015412 :RTO003: 3 40.996616 0.000000 36570.167216 36611.163832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2469775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362452 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554469 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697970 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015672 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000893 :DIS : CHARGE DISTANCE ( 0.0015672 for atom 2 spin 1) 0.0007238 :BIG check (qbig,qrms,qtot) 0.522D-03 0.709D-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 15.66631 DISTAN 0.0001860 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0005912 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.526D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.9935 Expected 0.0077 Next 0.0480 All 0.9927 :INFO : Bounds 0.719D-01 0.200D+00 0.208D+01 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 5.262 RED 0.993 PRED 0.008 NEXT 0.048 :INFO : DMIXM and Projections 0.719D-01 0.480D-01 :DIRP : |BROYD|= 0.404D-02 |PRATT|= 0.370D-03 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.176D-01 |PRATT|= 0.197D-02 ANGLE= 32.2 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2547391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349927 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989962 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.863 0.000 0.000 121.863 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 0.000 121.863 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 121.863000000 partial forces ------- Ba122.scf0 -------- --------- :ITE716:716. 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 = 0.17802E+00 :EFG001: EFG = -8.26616 *10**21 V / m**2 V20 TOT/SRF= -7.15870 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13308 0.00000 0.00000 4.13308 0.00000 0.00000 0.00000 4.13308 0.00000 0.00000 4.13308 0.00000 0.00000 0.00000 -8.26616 0.00000 0.00000 -8.26616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.93909 *10**21 V / m**2 V20 TOT/SRF= 0.81328 -0.03042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46955 0.00000 0.00000 -0.46955 0.00000 0.00000 0.00000 -0.46955 0.00000 0.00000 -0.46955 0.00000 0.00000 0.00000 0.93909 0.00000 0.00000 0.93909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34236 *10**21 V / m**2 V20 TOT/SRF= -0.29649 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17118 0.00000 0.00000 0.17118 0.00000 0.00000 0.00000 0.17118 0.00000 0.00000 0.17118 0.00000 0.00000 0.00000 -0.34236 0.00000 0.00000 -0.34236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.017 0.000 0.000 577.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115032E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115032E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044919E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044919E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856077E-03 :DEN : DENSITY INTEGRALS = -12241.319333 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07951 -1.07951 :VZERO:v0,v0c,v0x -1.51978 -0.77973 -0.74006 v5,v5c,v5x -1.51978 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84191 -1.07951 -0.76240 v5,v5c,v5x -1.84191 -1.07951 -0.76240 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846487 -3.3846487 -3.3796447 -3.3796447 -3.3760676 :EIG00006: -3.3749851 -2.0032424 -2.0032228 -2.0032228 -2.0032129 :EIG00011: -2.0032129 -2.0031798 -2.0023499 -2.0022819 -2.0022230 :EIG00016: -2.0021345 -1.4609034 -0.4018355 -0.3578442 -0.3578442 :EIG00021: -0.3150686 -0.1766499 0.1965620 0.2981830 0.3117856 :EIG00026: 0.3117856 0.3518819 0.3781733 0.3781733 0.4544657 :EIG00031: 0.4584886 0.4971199 0.5176783 0.5176783 0.5410461 :EIG00036: 0.6199403 0.7191660 0.7258707 0.7258707 0.7897384 :EIG00041: 0.8522434 0.8797063 0.9022187 0.9595895 0.9595895 :EIG00046: 0.9783423 1.1288943 1.1331177 1.1331177 1.1675946 :EIG00051: 1.1895418 1.1951398 1.1959397 1.1959397 1.2329307 :EIG00056: 1.2329307 1.2871070 1.4078217 1.4078217 1.4771474 :EIG00061: 1.5350435 1.5642235 1.5783485 1.5904398 1.5904398 :EIG00066: 1.6492741 1.8969118 1.9006870 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303513 0.344929 2.00000000 :BAN00027: 27 0.318796 0.361843 2.00000000 :BAN00028: 28 0.335090 0.394386 2.00000000 :BAN00029: 29 0.367885 0.420260 2.00000000 :BAN00030: 30 0.402614 0.457714 2.00000000 :BAN00031: 31 0.412004 0.497215 2.00000000 :BAN00032: 32 0.426017 0.502824 2.00000000 :BAN00033: 33 0.449969 0.531632 1.94046364 :BAN00034: 34 0.462575 0.532380 1.86401705 :BAN00035: 35 0.479505 0.606091 0.12725019 :BAN00036: 36 0.486290 0.633066 0.06826912 :BAN00037: 37 0.561439 0.719166 0.00000000 :BAN00038: 38 0.568765 0.725871 0.00000000 :BAN00039: 39 0.688501 0.843020 0.00000000 :BAN00040: 40 0.754829 0.907322 0.00000000 :BAN00041: 41 0.839284 0.960754 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1873 0.3111 0.1988 0.3780 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.225729 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1246 4.3082 0.0000 1.2800 1.2619 1.1811 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3693 0.3154 6.1001 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.014067 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803586 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0167 0.0102 0.5305 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0027 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5726 0.3162 0.0571 0.4212 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.335894 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.421871035 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2038853481 = 26.18368656 sum_i Sigma_oo(i)*n(i)/2= 81.9806034659 *n/2= 82.0127758737 :EORB -0.706893930908 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326030491 Ry :2S 001: 2S -431.308815017 Ry :2PP001: 2P* -406.201449811 Ry :2P 001: 2P -378.143528840 Ry :3S 001: 3S -90.233200284 Ry :3PP001: 3P* -79.700346680 Ry :3P 001: 3P -74.276918355 Ry :3DD001: 3D* -55.807523231 Ry :3D 001: 3D -54.651515976 Ry :4S 001: 4S -16.878479495 Ry :4PP001: 4P* -13.050388297 Ry :4P 001: 4P -11.920233237 Ry :4DD001: 4D* -5.670495025 Ry :4D 001: 4D -5.478428742 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280231464 Ry :2S 002: 2S -59.204824990 Ry :2PP002: 2P* -50.906995240 Ry :2P 002: 2P -49.989576080 Ry :3S 002: 3S -5.873674094 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.543 0.000 0.000 -454.543 :1S 003: 1S -860.107058886 Ry :2S 003: 2S -108.239726565 Ry :2PP003: 2P* -96.596254952 Ry :2P 003: 2P -93.908973475 Ry :3S 003: 3S -12.996928648 Ry :3PP003: 3P* -9.085900800 Ry :3P 003: 3P -8.716859990 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904286 0.000000 485343.551498 485746.455784 :RTO002: 2 6.069231 0.000000 15302.944723 15309.013954 :RTO003: 3 40.994773 0.000000 36570.167515 36611.162288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2489016 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349555 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2547391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349927 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000639 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000386 :DIS : CHARGE DISTANCE ( 0.0000639 for atom 2 spin 1) 0.0000502 :BIG check (qbig,qrms,qtot) 0.213D-04 0.364D-04 0.502D-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 15.66597 DISTAN 0.0000280 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000212 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 0.1094 Expected 0.0480 Next 0.9919 All 0.0429 :INFO : Bounds 0.144D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.523 RED 0.109 PRED 0.048 NEXT 0.992 :INFO : DMIXM and Projections 0.101D+00 0.992D+00 :DIRP : |BROYD|= 0.746D-04 |PRATT|= 0.671D-04 ANGLE= 10.1 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.118D-03 ANGLE= 20.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2547395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349888 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989640 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.474 0.000 0.000 122.474 partial forces TOTAL FORCE 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 0.000 122.474 partial forces TOTAL FORCE WITH 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 122.474000000 partial forces ------- Ba122.scf0 -------- --------- :ITE717:717. 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 = 0.17802E+00 :EFG001: EFG = -8.26674 *10**21 V / m**2 V20 TOT/SRF= -7.15921 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13337 0.00000 0.00000 4.13337 0.00000 0.00000 0.00000 4.13337 0.00000 0.00000 4.13337 0.00000 0.00000 0.00000 -8.26674 0.00000 0.00000 -8.26674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.94112 *10**21 V / m**2 V20 TOT/SRF= 0.81503 -0.03042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47056 0.00000 0.00000 -0.47056 0.00000 0.00000 0.00000 -0.47056 0.00000 0.00000 -0.47056 0.00000 0.00000 0.00000 0.94112 0.00000 0.00000 0.94112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34314 *10**21 V / m**2 V20 TOT/SRF= -0.29717 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17157 0.00000 0.00000 0.17157 0.00000 0.00000 0.00000 0.17157 0.00000 0.00000 0.17157 0.00000 0.00000 0.00000 -0.34314 0.00000 0.00000 -0.34314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.992 0.000 0.000 576.992 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114976E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045263E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855923E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855923E-03 :DEN : DENSITY INTEGRALS = -12241.319113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07951 -1.07951 :VZERO:v0,v0c,v0x -1.51978 -0.77973 -0.74006 v5,v5c,v5x -1.51978 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84191 -1.07951 -0.76240 v5,v5c,v5x -1.84191 -1.07951 -0.76240 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846523 -3.3846523 -3.3796484 -3.3796484 -3.3760708 :EIG00006: -3.3749883 -2.0032457 -2.0032256 -2.0032256 -2.0032157 :EIG00011: -2.0032157 -2.0031830 -2.0023531 -2.0022845 -2.0022262 :EIG00016: -2.0021371 -1.4609003 -0.4018331 -0.3578418 -0.3578418 :EIG00021: -0.3150694 -0.1766502 0.1965615 0.2981814 0.3117835 :EIG00026: 0.3117835 0.3518791 0.3781717 0.3781717 0.4544640 :EIG00031: 0.4584861 0.4971166 0.5176761 0.5176761 0.5410426 :EIG00036: 0.6199411 0.7191653 0.7258691 0.7258691 0.7897384 :EIG00041: 0.8522442 0.8797056 0.9022177 0.9595904 0.9595904 :EIG00046: 0.9783438 1.1288940 1.1331201 1.1331201 1.1675975 :EIG00051: 1.1895439 1.1951430 1.1959424 1.1959424 1.2329303 :EIG00056: 1.2329303 1.2871072 1.4078229 1.4078229 1.4771479 :EIG00061: 1.5350444 1.5642238 1.5783472 1.5904409 1.5904409 :EIG00066: 1.6492753 1.8969121 1.9006872 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303511 0.344928 2.00000000 :BAN00027: 27 0.318794 0.361841 2.00000000 :BAN00028: 28 0.335088 0.394384 2.00000000 :BAN00029: 29 0.367883 0.420258 2.00000000 :BAN00030: 30 0.402612 0.457711 2.00000000 :BAN00031: 31 0.412002 0.497212 2.00000000 :BAN00032: 32 0.426015 0.502824 2.00000000 :BAN00033: 33 0.449966 0.531630 1.94046393 :BAN00034: 34 0.462572 0.532378 1.86401231 :BAN00035: 35 0.479502 0.606090 0.12724711 :BAN00036: 36 0.486288 0.633065 0.06826562 :BAN00037: 37 0.561437 0.719165 0.00000000 :BAN00038: 38 0.568762 0.725869 0.00000000 :BAN00039: 39 0.688502 0.843020 0.00000000 :BAN00040: 40 0.754830 0.907323 0.00000000 :BAN00041: 41 0.839284 0.960755 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60053 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1988 0.3778 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.223519 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1767 0.0268 2.1246 4.3083 0.0000 1.2805 1.2655 1.1798 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.108086 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802985 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589710.0168 0.0102 0.5301 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0027 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5720 0.3161 0.0572 0.4208 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.304679 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425520601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1971238283 = 26.182276865 sum_i Sigma_oo(i)*n(i)/2= 81.9717472558 *n/2= 81.9704361446 :EORB -0.701664030156 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326026486 Ry :2S 001: 2S -431.308811018 Ry :2PP001: 2P* -406.201445818 Ry :2P 001: 2P -378.143524845 Ry :3S 001: 3S -90.233196144 Ry :3PP001: 3P* -79.700342546 Ry :3P 001: 3P -74.276914215 Ry :3DD001: 3D* -55.807519115 Ry :3D 001: 3D -54.651511858 Ry :4S 001: 4S -16.878475257 Ry :4PP001: 4P* -13.050384069 Ry :4P 001: 4P -11.920229016 Ry :4DD001: 4D* -5.670490854 Ry :4D 001: 4D -5.478424577 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280238933 Ry :2S 002: 2S -59.204830980 Ry :2PP002: 2P* -50.907001444 Ry :2P 002: 2P -49.989582265 Ry :3S 002: 3S -5.873677717 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.525 0.000 0.000 -454.525 :1S 003: 1S -860.107063520 Ry :2S 003: 2S -108.239731224 Ry :2PP003: 2P* -96.596259637 Ry :2P 003: 2P -93.908978156 Ry :3S 003: 3S -12.996931776 Ry :3PP003: 3P* -9.085903887 Ry :3P 003: 3P -8.716863036 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897937 0.000000 485343.551507 485746.449444 :RTO002: 2 6.068678 0.000000 15302.944776 15309.013454 :RTO003: 3 40.990202 0.000000 36570.167495 36611.157697 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696969 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2547395 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349888 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009847 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005257 :DIS : CHARGE DISTANCE ( 0.0009847 for atom 2 spin 1) 0.0006122 :BIG check (qbig,qrms,qtot) 0.328D-03 0.499D-03 0.612D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66602 DISTAN 0.0001485 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003089 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 10.9723 Expected 0.9919 Next 0.0733 All 12.4533 :INFO : Bounds 0.504D-01 0.200D+00 0.136D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.427 RED 10.972 PRED 0.992 NEXT 0.073 :INFO : DMIXM and Projections 0.504D-01 0.733D-01 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.174D-03 ANGLE= 44.6 DEGREES :DIRB : |BROYD|= 0.503D-03 |PRATT|= 0.732D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2547593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987935 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.467 0.000 0.000 122.467 partial forces TOTAL FORCE 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 0.000 122.467 partial forces TOTAL FORCE WITH 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 122.467000000 partial forces ------- Ba122.scf0 -------- --------- :ITE718:718. 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 = 0.17802E+00 :EFG001: EFG = -8.26642 *10**21 V / m**2 V20 TOT/SRF= -7.15893 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13321 0.00000 0.00000 4.13321 0.00000 0.00000 0.00000 4.13321 0.00000 0.00000 4.13321 0.00000 0.00000 0.00000 -8.26642 0.00000 0.00000 -8.26642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.94348 *10**21 V / m**2 V20 TOT/SRF= 0.81708 -0.03040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47174 0.00000 0.00000 -0.47174 0.00000 0.00000 0.00000 -0.47174 0.00000 0.00000 -0.47174 0.00000 0.00000 0.00000 0.94348 0.00000 0.00000 0.94348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34178 *10**21 V / m**2 V20 TOT/SRF= -0.29599 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17089 0.00000 0.00000 0.17089 0.00000 0.00000 0.00000 0.17089 0.00000 0.00000 0.17089 0.00000 0.00000 0.00000 -0.34178 0.00000 0.00000 -0.34178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.913 0.000 0.000 576.913 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114997E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044758E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856248E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856248E-03 :DEN : DENSITY INTEGRALS = -12241.318716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07951 -1.07951 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84191 -1.07951 -0.76240 v5,v5c,v5x -1.84191 -1.07951 -0.76240 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846495 -3.3846495 -3.3796456 -3.3796456 -3.3760823 :EIG00006: -3.3749998 -2.0032485 -2.0032288 -2.0032288 -2.0032189 :EIG00011: -2.0032189 -2.0031858 -2.0023559 -2.0022878 -2.0022290 :EIG00016: -2.0021404 -1.4609021 -0.4018347 -0.3578435 -0.3578435 :EIG00021: -0.3150694 -0.1766509 0.1965606 0.2981847 0.3117811 :EIG00026: 0.3117811 0.3518838 0.3781704 0.3781704 0.4544585 :EIG00031: 0.4584799 0.4971220 0.5176734 0.5176734 0.5410472 :EIG00036: 0.6199395 0.7191649 0.7258660 0.7258660 0.7897382 :EIG00041: 0.8522426 0.8797036 0.9022199 0.9595904 0.9595904 :EIG00046: 0.9783420 1.1288917 1.1331179 1.1331179 1.1675955 :EIG00051: 1.1895425 1.1951407 1.1959411 1.1959411 1.2329302 :EIG00056: 1.2329302 1.2871053 1.4078229 1.4078229 1.4771475 :EIG00061: 1.5350448 1.5642231 1.5783479 1.5904394 1.5904394 :EIG00066: 1.6492742 1.8969117 1.9006881 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303509 0.344927 2.00000000 :BAN00027: 27 0.318792 0.361842 2.00000000 :BAN00028: 28 0.335088 0.394383 2.00000000 :BAN00029: 29 0.367883 0.420259 2.00000000 :BAN00030: 30 0.402612 0.457705 2.00000000 :BAN00031: 31 0.412001 0.497217 2.00000000 :BAN00032: 32 0.426014 0.502823 2.00000000 :BAN00033: 33 0.449964 0.531628 1.94046401 :BAN00034: 34 0.462568 0.532375 1.86403829 :BAN00035: 35 0.479498 0.606088 0.12724499 :BAN00036: 36 0.486287 0.633062 0.06825272 :BAN00037: 37 0.561436 0.719165 0.00000000 :BAN00038: 38 0.568762 0.725866 0.00000000 :BAN00039: 39 0.688500 0.843018 0.00000000 :BAN00040: 40 0.754829 0.907322 0.00000000 :BAN00041: 41 0.839283 0.960754 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60053 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1988 0.3778 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.223706 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1767 0.0268 2.1246 4.3083 0.0000 1.2805 1.2654 1.1798 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.103445 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802989 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589710.0168 0.0102 0.5301 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0027 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5720 0.3161 0.0572 0.4208 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.304860 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425637799 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1971238283 = 26.182276865 sum_i Sigma_oo(i)*n(i)/2= 81.9717472558 *n/2= 81.9704361446 :EORB -0.701664030156 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326028886 Ry :2S 001: 2S -431.308813442 Ry :2PP001: 2P* -406.201448234 Ry :2P 001: 2P -378.143527263 Ry :3S 001: 3S -90.233198663 Ry :3PP001: 3P* -79.700345062 Ry :3P 001: 3P -74.276916733 Ry :3DD001: 3D* -55.807521621 Ry :3D 001: 3D -54.651514365 Ry :4S 001: 4S -16.878477737 Ry :4PP001: 4P* -13.050386536 Ry :4P 001: 4P -11.920231472 Ry :4DD001: 4D* -5.670493267 Ry :4D 001: 4D -5.478426985 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280239715 Ry :2S 002: 2S -59.204834162 Ry :2PP002: 2P* -50.907004363 Ry :2P 002: 2P -49.989585206 Ry :3S 002: 3S -5.873679942 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.480 0.000 0.000 -454.480 :1S 003: 1S -860.107066725 Ry :2S 003: 2S -108.239734018 Ry :2PP003: 2P* -96.596262470 Ry :2P 003: 2P -93.908980984 Ry :3S 003: 3S -12.996934928 Ry :3PP003: 3P* -9.085907041 Ry :3P 003: 3P -8.716866197 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897991 0.000000 485343.551512 485746.449503 :RTO002: 2 6.068660 0.000000 15302.944793 15309.013453 :RTO003: 3 40.990264 0.000000 36570.167503 36611.157767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351958 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2547593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005144 :DIS : CHARGE DISTANCE ( 0.0009631 for atom 2 spin 1) 0.0005991 :BIG check (qbig,qrms,qtot) 0.321D-03 0.488D-03 0.599D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66600 DISTAN 0.0001441 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002959 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.9644 Expected 0.0733 Next 0.0719 All 0.9586 :INFO : Bounds 0.526D-01 0.200D+00 0.139D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.333 RED 0.964 PRED 0.073 NEXT 0.072 :INFO : DMIXM and Projections 0.526D-01 0.719D-01 :DIRP : |BROYD|= 0.868D-04 |PRATT|= 0.172D-03 ANGLE= 130.8 DEGREES :DIRB : |BROYD|= 0.380D-03 |PRATT|= 0.731D-03 ANGLE= 147.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2547431 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349861 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987937 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.433 0.000 0.000 122.433 partial forces TOTAL FORCE 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 0.000 122.433 partial forces TOTAL FORCE WITH 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 122.433000000 partial forces ------- Ba122.scf0 -------- --------- :ITE719:719. 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 = 0.17802E+00 :EFG001: EFG = -8.26685 *10**21 V / m**2 V20 TOT/SRF= -7.15930 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13342 0.00000 0.00000 4.13342 0.00000 0.00000 0.00000 4.13342 0.00000 0.00000 4.13342 0.00000 0.00000 0.00000 -8.26685 0.00000 0.00000 -8.26685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51036E+00 :EFG002: EFG = 0.94256 *10**21 V / m**2 V20 TOT/SRF= 0.81628 -0.03041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47128 0.00000 0.00000 -0.47128 0.00000 0.00000 0.00000 -0.47128 0.00000 0.00000 -0.47128 0.00000 0.00000 0.00000 0.94256 0.00000 0.00000 0.94256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34310 *10**21 V / m**2 V20 TOT/SRF= -0.29713 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17155 0.00000 0.00000 0.17155 0.00000 0.00000 0.00000 0.17155 0.00000 0.00000 0.17155 0.00000 0.00000 0.00000 -0.34310 0.00000 0.00000 -0.34310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.980 0.000 0.000 576.980 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114961E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045272E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855947E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855947E-03 :DEN : DENSITY INTEGRALS = -12241.319073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07951 -1.07951 :VZERO:v0,v0c,v0x -1.51978 -0.77973 -0.74006 v5,v5c,v5x -1.51978 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84191 -1.07951 -0.76240 v5,v5c,v5x -1.84191 -1.07951 -0.76240 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846528 -3.3846528 -3.3796489 -3.3796489 -3.3760754 :EIG00006: -3.3749929 -2.0032465 -2.0032264 -2.0032264 -2.0032164 :EIG00011: -2.0032164 -2.0031838 -2.0023539 -2.0022852 -2.0022270 :EIG00016: -2.0021378 -1.4608988 -0.4018320 -0.3578404 -0.3578404 :EIG00021: -0.3150698 -0.1766503 0.1965613 0.2981816 0.3117818 :EIG00026: 0.3117818 0.3518791 0.3781705 0.3781705 0.4544617 :EIG00031: 0.4584832 0.4971168 0.5176743 0.5176743 0.5410426 :EIG00036: 0.6199417 0.7191652 0.7258679 0.7258679 0.7897384 :EIG00041: 0.8522445 0.8797046 0.9022176 0.9595910 0.9595910 :EIG00046: 0.9783449 1.1288931 1.1331214 1.1331214 1.1675989 :EIG00051: 1.1895449 1.1951444 1.1959437 1.1959437 1.2329303 :EIG00056: 1.2329303 1.2871073 1.4078235 1.4078235 1.4771480 :EIG00061: 1.5350450 1.5642237 1.5783468 1.5904414 1.5904414 :EIG00066: 1.6492758 1.8969118 1.9006872 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303509 0.344928 2.00000000 :BAN00027: 27 0.318792 0.361841 2.00000000 :BAN00028: 28 0.335087 0.394383 2.00000000 :BAN00029: 29 0.367882 0.420257 2.00000000 :BAN00030: 30 0.402611 0.457708 2.00000000 :BAN00031: 31 0.412001 0.497212 2.00000000 :BAN00032: 32 0.426014 0.502824 2.00000000 :BAN00033: 33 0.449964 0.531628 1.94046705 :BAN00034: 34 0.462570 0.532376 1.86402294 :BAN00035: 35 0.479500 0.606090 0.12724772 :BAN00036: 36 0.486287 0.633064 0.06826229 :BAN00037: 37 0.561435 0.719165 0.00000000 :BAN00038: 38 0.568761 0.725868 0.00000000 :BAN00039: 39 0.688502 0.843019 0.00000000 :BAN00040: 40 0.754830 0.907324 0.00000000 :BAN00041: 41 0.839285 0.960755 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60053 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1988 0.3778 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.223541 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1767 0.0268 2.1246 4.3083 0.0000 1.2805 1.2655 1.1798 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.106690 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802984 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589710.0168 0.0102 0.5301 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0027 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5720 0.3161 0.0572 0.4208 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.304655 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425574215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1971238283 = 26.182276865 sum_i Sigma_oo(i)*n(i)/2= 81.9717472558 *n/2= 81.9704361446 :EORB -0.701664030156 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326024854 Ry :2S 001: 2S -431.308809338 Ry :2PP001: 2P* -406.201444150 Ry :2P 001: 2P -378.143523173 Ry :3S 001: 3S -90.233194349 Ry :3PP001: 3P* -79.700340757 Ry :3P 001: 3P -74.276912420 Ry :3DD001: 3D* -55.807517336 Ry :3D 001: 3D -54.651510077 Ry :4S 001: 4S -16.878473378 Ry :4PP001: 4P* -13.050382191 Ry :4P 001: 4P -11.920227139 Ry :4DD001: 4D* -5.670488989 Ry :4D 001: 4D -5.478422714 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280240346 Ry :2S 002: 2S -59.204832676 Ry :2PP002: 2P* -50.907003103 Ry :2P 002: 2P -49.989583927 Ry :3S 002: 3S -5.873679566 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.516 0.000 0.000 -454.516 :1S 003: 1S -860.107064439 Ry :2S 003: 2S -108.239732197 Ry :2PP003: 2P* -96.596260606 Ry :2P 003: 2P -93.908979126 Ry :3S 003: 3S -12.996932577 Ry :3PP003: 3P* -9.085904680 Ry :3P 003: 3P -8.716863822 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897802 0.000000 485343.551526 485746.449329 :RTO002: 2 6.068684 0.000000 15302.944774 15309.013458 :RTO003: 3 40.990211 0.000000 36570.167485 36611.157696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696919 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352035 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2547431 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349861 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005278 :DIS : CHARGE DISTANCE ( 0.0009809 for atom 2 spin 1) 0.0006123 :BIG check (qbig,qrms,qtot) 0.327D-03 0.498D-03 0.612D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66603 DISTAN 0.0001479 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003053 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 1.0289 Expected 0.0719 Next 0.0324 All 1.0315 :INFO : Bounds 0.510D-01 0.200D+00 0.309D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.247 RED 1.029 PRED 0.072 NEXT 0.032 :INFO : DMIXM and Projections 0.510D-01 0.324D-01 :DIRP : |BROYD|= 0.607D-03 |PRATT|= 0.168D-03 ANGLE= 125.7 DEGREES :DIRB : |BROYD|= 0.208D-02 |PRATT|= 0.730D-03 ANGLE= 151.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2546232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028351 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987938 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.464 0.000 0.000 122.464 partial forces TOTAL FORCE 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 0.000 122.464 partial forces TOTAL FORCE WITH 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 122.464000000 partial forces ------- Ba122.scf0 -------- --------- :ITE720:720. 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 = 0.17804E+00 :EFG001: EFG = -8.27070 *10**21 V / m**2 V20 TOT/SRF= -7.16263 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13535 0.00000 0.00000 4.13535 0.00000 0.00000 0.00000 4.13535 0.00000 0.00000 4.13535 0.00000 0.00000 0.00000 -8.27070 0.00000 0.00000 -8.27070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 0.94821 *10**21 V / m**2 V20 TOT/SRF= 0.82117 -0.03047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47410 0.00000 0.00000 -0.47410 0.00000 0.00000 0.00000 -0.47410 0.00000 0.00000 -0.47410 0.00000 0.00000 0.00000 0.94821 0.00000 0.00000 0.94821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.35234 *10**21 V / m**2 V20 TOT/SRF= -0.30514 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17617 0.00000 0.00000 0.17617 0.00000 0.00000 0.00000 0.17617 0.00000 0.00000 0.17617 0.00000 0.00000 0.00000 -0.35234 0.00000 0.00000 -0.35234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.259 0.000 0.000 577.259 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114626E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114626E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049236E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853932E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853932E-03 :DEN : DENSITY INTEGRALS = -12241.323063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07950 -1.07950 :VZERO:v0,v0c,v0x -1.51976 -0.77970 -0.74005 v5,v5c,v5x -1.51976 -0.77970 -0.74005 :VZERY:v0,v0c,v0x -1.84190 -1.07950 -0.76241 v5,v5c,v5x -1.84190 -1.07950 -0.76241 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846518 -3.3846518 -3.3796477 -3.3796477 -3.3760388 :EIG00006: -3.3749563 -2.0032317 -2.0032073 -2.0032073 -2.0031973 :EIG00011: -2.0031973 -2.0031690 -2.0023390 -2.0022645 -2.0022121 :EIG00016: -2.0021171 -1.4608673 -0.4018081 -0.3578116 -0.3578116 :EIG00021: -0.3150719 -0.1766442 0.1965688 0.2981729 0.3117861 :EIG00026: 0.3117861 0.3518657 0.3781708 0.3781708 0.4544811 :EIG00031: 0.4585002 0.4971058 0.5176818 0.5176818 0.5410356 :EIG00036: 0.6199594 0.7191728 0.7258821 0.7258821 0.7897400 :EIG00041: 0.8522613 0.8797098 0.9022105 0.9595995 0.9595995 :EIG00046: 0.9783702 1.1288974 1.1331532 1.1331532 1.1676301 :EIG00051: 1.1895672 1.1951781 1.1959692 1.1959692 1.2329328 :EIG00056: 1.2329328 1.2871241 1.4078329 1.4078329 1.4771543 :EIG00061: 1.5350519 1.5642277 1.5783427 1.5904592 1.5904592 :EIG00066: 1.6492918 1.8969102 1.9006829 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303513 0.344929 2.00000000 :BAN00027: 27 0.318793 0.361837 2.00000000 :BAN00028: 28 0.335085 0.394382 2.00000000 :BAN00029: 29 0.367882 0.420253 2.00000000 :BAN00030: 30 0.402609 0.457724 2.00000000 :BAN00031: 31 0.411999 0.497201 2.00000000 :BAN00032: 32 0.426022 0.502833 2.00000000 :BAN00033: 33 0.449973 0.531634 1.94048024 :BAN00034: 34 0.462583 0.532381 1.86396548 :BAN00035: 35 0.479513 0.606103 0.12725551 :BAN00036: 36 0.486291 0.633078 0.06829876 :BAN00037: 37 0.561441 0.719173 0.00000000 :BAN00038: 38 0.568764 0.725882 0.00000000 :BAN00039: 39 0.688519 0.843028 0.00000000 :BAN00040: 40 0.754845 0.907340 0.00000000 :BAN00041: 41 0.839301 0.960770 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1988 0.3778 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.222316 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036097 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1767 0.0268 2.1246 4.3083 0.0000 1.2804 1.2656 1.1799 2.4508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3693 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.117913 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802962 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589710.0168 0.0102 0.5301 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5720 0.3161 0.0572 0.4208 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.303250 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.424782611 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1971238283 = 26.182276865 sum_i Sigma_oo(i)*n(i)/2= 81.9717472558 *n/2= 81.9704361446 :EORB -0.701664030156 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325991182 Ry :2S 001: 2S -431.308774279 Ry :2PP001: 2P* -406.201409438 Ry :2P 001: 2P -378.143488345 Ry :3S 001: 3S -90.233155915 Ry :3PP001: 3P* -79.700302479 Ry :3P 001: 3P -74.276873993 Ry :3DD001: 3D* -55.807479369 Ry :3D 001: 3D -54.651472054 Ry :4S 001: 4S -16.878432981 Ry :4PP001: 4P* -13.050341878 Ry :4P 001: 4P -11.920186873 Ry :4DD001: 4D* -5.670449119 Ry :4D 001: 4D -5.478382884 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280209811 Ry :2S 002: 2S -59.204791315 Ry :2PP002: 2P* -50.906962535 Ry :2P 002: 2P -49.989543301 Ry :3S 002: 3S -5.873663854 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.641 0.000 0.000 -454.641 :1S 003: 1S -860.107044920 Ry :2S 003: 2S -108.239717546 Ry :2PP003: 2P* -96.596245431 Ry :2P 003: 2P -93.908964017 Ry :3S 003: 3S -12.996914702 Ry :3PP003: 3P* -9.085886699 Ry :3P 003: 3P -8.716845731 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896027 0.000000 485343.551988 485746.448015 :RTO002: 2 6.068906 0.000000 15302.944251 15309.013158 :RTO003: 3 40.989843 0.000000 36570.167230 36611.157073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2546232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028351 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000904 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011897 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006190 :DIS : CHARGE DISTANCE ( 0.0011897 for atom 2 spin 1) 0.0007416 :BIG check (qbig,qrms,qtot) 0.397D-03 0.600D-03 0.742D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66629 DISTAN 0.0001727 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003642 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 1.1806 Expected 0.0324 Next 0.0256 All 1.1916 :INFO : Bounds 0.428D-01 0.200D+00 0.390D+01 0.428D-01 :DIRM : MEMORY 8/8 RESCALE 4.170 RED 1.181 PRED 0.032 NEXT 0.026 :INFO : DMIXM and Projections 0.428D-01 0.256D-01 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.162D-03 ANGLE= 146.4 DEGREES :DIRB : |BROYD|= 0.461D-03 |PRATT|= 0.729D-03 ANGLE= 157.1 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2545969 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349516 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987938 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.618 0.000 0.000 122.618 partial forces TOTAL FORCE 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 0.000 122.618 partial forces TOTAL FORCE WITH 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 122.618000000 partial forces ------- Ba122.scf0 -------- --------- :ITE721:721. 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 = 0.17805E+00 :EFG001: EFG = -8.27121 *10**21 V / m**2 V20 TOT/SRF= -7.16308 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13560 0.00000 0.00000 4.13560 0.00000 0.00000 0.00000 4.13560 0.00000 0.00000 4.13560 0.00000 0.00000 0.00000 -8.27121 0.00000 0.00000 -8.27121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51031E+00 :EFG002: EFG = 0.94855 *10**21 V / m**2 V20 TOT/SRF= 0.82147 -0.03048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47428 0.00000 0.00000 -0.47428 0.00000 0.00000 0.00000 -0.47428 0.00000 0.00000 -0.47428 0.00000 0.00000 0.00000 0.94855 0.00000 0.00000 0.94855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.35397 *10**21 V / m**2 V20 TOT/SRF= -0.30655 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17699 0.00000 0.00000 0.17699 0.00000 0.00000 0.00000 0.17699 0.00000 0.00000 0.17699 0.00000 0.00000 0.00000 -0.35397 0.00000 0.00000 -0.35397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.337 0.000 0.000 577.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114571E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114571E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049945E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853565E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853565E-03 :DEN : DENSITY INTEGRALS = -12241.324075 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07949 -1.07949 :VZERO:v0,v0c,v0x -1.51975 -0.77970 -0.74005 v5,v5c,v5x -1.51975 -0.77970 -0.74005 :VZERY:v0,v0c,v0x -1.84190 -1.07949 -0.76240 v5,v5c,v5x -1.84190 -1.07949 -0.76240 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846515 -3.3846515 -3.3796473 -3.3796473 -3.3760317 :EIG00006: -3.3749491 -2.0032249 -2.0031997 -2.0031997 -2.0031898 :EIG00011: -2.0031898 -2.0031622 -2.0023322 -2.0022567 -2.0022053 :EIG00016: -2.0021093 -1.4608615 -0.4018037 -0.3578060 -0.3578060 :EIG00021: -0.3150718 -0.1766422 0.1965707 0.2981711 0.3117870 :EIG00026: 0.3117870 0.3518628 0.3781712 0.3781712 0.4544849 :EIG00031: 0.4585033 0.4971035 0.5176831 0.5176831 0.5410342 :EIG00036: 0.6199634 0.7191750 0.7258857 0.7258857 0.7897404 :EIG00041: 0.8522647 0.8797107 0.9022088 0.9596010 0.9596010 :EIG00046: 0.9783756 1.1288983 1.1331593 1.1331593 1.1676359 :EIG00051: 1.1895710 1.1951842 1.1959736 1.1959736 1.2329337 :EIG00056: 1.2329337 1.2871281 1.4078344 1.4078344 1.4771554 :EIG00061: 1.5350529 1.5642286 1.5783421 1.5904625 1.5904625 :EIG00066: 1.6492947 1.8969095 1.9006816 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303514 0.344929 2.00000000 :BAN00027: 27 0.318794 0.361836 2.00000000 :BAN00028: 28 0.335085 0.394381 2.00000000 :BAN00029: 29 0.367882 0.420252 2.00000000 :BAN00030: 30 0.402608 0.457727 2.00000000 :BAN00031: 31 0.411998 0.497198 2.00000000 :BAN00032: 32 0.426024 0.502835 2.00000000 :BAN00033: 33 0.449974 0.531635 1.94048220 :BAN00034: 34 0.462586 0.532382 1.86395035 :BAN00035: 35 0.479515 0.606107 0.12725483 :BAN00036: 36 0.486292 0.633082 0.06830395 :BAN00037: 37 0.561442 0.719175 0.00000000 :BAN00038: 38 0.568765 0.725886 0.00000000 :BAN00039: 39 0.688523 0.843030 0.00000000 :BAN00040: 40 0.754848 0.907344 0.00000000 :BAN00041: 41 0.839304 0.960773 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072047 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1988 0.3778 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.222007 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036104 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1767 0.0268 2.1246 4.3083 0.0000 1.2804 1.2656 1.1799 2.4508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3406 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3693 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.120065 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802953 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589610.0168 0.0102 0.5301 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5720 0.3161 0.0572 0.4208 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.302983 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.424548458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1971238283 = 26.182276865 sum_i Sigma_oo(i)*n(i)/2= 81.9717472558 *n/2= 81.9704361446 :EORB -0.701664030156 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325986120 Ry :2S 001: 2S -431.308768828 Ry :2PP001: 2P* -406.201404077 Ry :2P 001: 2P -378.143482953 Ry :3S 001: 3S -90.233149669 Ry :3PP001: 3P* -79.700296270 Ry :3P 001: 3P -74.276867748 Ry :3DD001: 3D* -55.807473229 Ry :3D 001: 3D -54.651465901 Ry :4S 001: 4S -16.878426187 Ry :4PP001: 4P* -13.050335089 Ry :4P 001: 4P -11.920180082 Ry :4DD001: 4D* -5.670442367 Ry :4D 001: 4D -5.478376135 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280201761 Ry :2S 002: 2S -59.204781477 Ry :2PP002: 2P* -50.906952784 Ry :2P 002: 2P -49.989533546 Ry :3S 002: 3S -5.873660605 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.678 0.000 0.000 -454.678 :1S 003: 1S -860.107035590 Ry :2S 003: 2S -108.239709523 Ry :2PP003: 2P* -96.596237239 Ry :2P 003: 2P -93.908955847 Ry :3S 003: 3S -12.996907195 Ry :3PP003: 3P* -9.085879199 Ry :3P 003: 3P -8.716838237 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895756 0.000000 485343.552122 485746.447878 :RTO002: 2 6.068963 0.000000 15302.944117 15309.013080 :RTO003: 3 40.989720 0.000000 36570.167166 36611.156886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352184 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2545969 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349516 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012365 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006443 :DIS : CHARGE DISTANCE ( 0.0012365 for atom 2 spin 1) 0.0007720 :BIG check (qbig,qrms,qtot) 0.412D-03 0.624D-03 0.772D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66633 DISTAN 0.0001793 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003775 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 1.0372 Expected 0.0256 Next 0.0252 All 1.0364 :INFO : Bounds 0.413D-01 0.200D+00 0.397D+01 0.413D-01 :DIRM : MEMORY 8/8 RESCALE 4.098 RED 1.037 PRED 0.026 NEXT 0.025 :INFO : DMIXM and Projections 0.413D-01 0.252D-01 :DIRP : |BROYD|= 0.335D-03 |PRATT|= 0.159D-03 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.729D-03 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2546794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697894 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349691 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987940 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.659 0.000 0.000 122.659 partial forces TOTAL FORCE 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 0.000 122.659 partial forces TOTAL FORCE WITH 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 122.659000000 partial forces ------- Ba122.scf0 -------- --------- :ITE722:722. 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 = 0.17804E+00 :EFG001: EFG = -8.27066 *10**21 V / m**2 V20 TOT/SRF= -7.16260 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13533 0.00000 0.00000 4.13533 0.00000 0.00000 0.00000 4.13533 0.00000 0.00000 4.13533 0.00000 0.00000 0.00000 -8.27066 0.00000 0.00000 -8.27066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 0.95177 *10**21 V / m**2 V20 TOT/SRF= 0.82426 -0.03044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47589 0.00000 0.00000 -0.47589 0.00000 0.00000 0.00000 -0.47589 0.00000 0.00000 -0.47589 0.00000 0.00000 0.00000 0.95177 0.00000 0.00000 0.95177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34999 *10**21 V / m**2 V20 TOT/SRF= -0.30310 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17500 0.00000 0.00000 0.17500 0.00000 0.00000 0.00000 0.17500 0.00000 0.00000 0.17500 0.00000 0.00000 0.00000 -0.34999 0.00000 0.00000 -0.34999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.048 0.000 0.000 577.048 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114671E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114671E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048251E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854512E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854512E-03 :DEN : DENSITY INTEGRALS = -12241.320754 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07950 -1.07950 :VZERO:v0,v0c,v0x -1.51977 -0.77971 -0.74005 v5,v5c,v5x -1.51977 -0.77971 -0.74005 :VZERY:v0,v0c,v0x -1.84191 -1.07950 -0.76241 v5,v5c,v5x -1.84191 -1.07950 -0.76241 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846535 -3.3846535 -3.3796495 -3.3796495 -3.3760577 :EIG00006: -3.3749752 -2.0032534 -2.0032296 -2.0032296 -2.0032197 :EIG00011: -2.0032197 -2.0031908 -2.0023608 -2.0022871 -2.0022339 :EIG00016: -2.0021397 -1.4608737 -0.4018132 -0.3578187 -0.3578187 :EIG00021: -0.3150741 -0.1766494 0.1965643 0.2981766 0.3117818 :EIG00026: 0.3117818 0.3518712 0.3781678 0.3781678 0.4544711 :EIG00031: 0.4584910 0.4971102 0.5176769 0.5176769 0.5410376 :EIG00036: 0.6199521 0.7191673 0.7258722 0.7258722 0.7897389 :EIG00041: 0.8522557 0.8797069 0.9022142 0.9595982 0.9595982 :EIG00046: 0.9783616 1.1288947 1.1331450 1.1331450 1.1676234 :EIG00051: 1.1895636 1.1951709 1.1959651 1.1959651 1.2329304 :EIG00056: 1.2329304 1.2871159 1.4078323 1.4078323 1.4771529 :EIG00061: 1.5350517 1.5642261 1.5783427 1.5904547 1.5904547 :EIG00066: 1.6492881 1.8969121 1.9006863 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303509 0.344926 2.00000000 :BAN00027: 27 0.318791 0.361836 2.00000000 :BAN00028: 28 0.335084 0.394382 2.00000000 :BAN00029: 29 0.367879 0.420253 2.00000000 :BAN00030: 30 0.402609 0.457716 2.00000000 :BAN00031: 31 0.411999 0.497205 2.00000000 :BAN00032: 32 0.426016 0.502829 2.00000000 :BAN00033: 33 0.449968 0.531630 1.94047342 :BAN00034: 34 0.462576 0.532377 1.86399476 :BAN00035: 35 0.479505 0.606096 0.12725115 :BAN00036: 36 0.486288 0.633070 0.06828067 :BAN00037: 37 0.561437 0.719167 0.00000000 :BAN00038: 38 0.568761 0.725872 0.00000000 :BAN00039: 39 0.688513 0.843025 0.00000000 :BAN00040: 40 0.754839 0.907334 0.00000000 :BAN00041: 41 0.839295 0.960765 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60053 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1988 0.3778 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.223052 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1767 0.0268 2.1246 4.3083 0.0000 1.2804 1.2655 1.1798 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.112328 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802989 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589710.0168 0.0102 0.5301 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5720 0.3161 0.0572 0.4208 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.303627 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425442115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1971238283 = 26.182276865 sum_i Sigma_oo(i)*n(i)/2= 81.9717472558 *n/2= 81.9704361446 :EORB -0.701664030156 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325994163 Ry :2S 001: 2S -431.308778056 Ry :2PP001: 2P* -406.201413049 Ry :2P 001: 2P -378.143492012 Ry :3S 001: 3S -90.233161035 Ry :3PP001: 3P* -79.700307535 Ry :3P 001: 3P -74.276879111 Ry :3DD001: 3D* -55.807484318 Ry :3D 001: 3D -54.651477024 Ry :4S 001: 4S -16.878439126 Ry :4PP001: 4P* -13.050348033 Ry :4P 001: 4P -11.920193054 Ry :4DD001: 4D* -5.670455333 Ry :4D 001: 4D -5.478389105 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280230926 Ry :2S 002: 2S -59.204815011 Ry :2PP002: 2P* -50.906986199 Ry :2P 002: 2P -49.989566963 Ry :3S 002: 3S -5.873672698 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.532 0.000 0.000 -454.532 :1S 003: 1S -860.107074321 Ry :2S 003: 2S -108.239744108 Ry :2PP003: 2P* -96.596272405 Ry :2P 003: 2P -93.908990936 Ry :3S 003: 3S -12.996937714 Ry :3PP003: 3P* -9.085909629 Ry :3P 003: 3P -8.716868578 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896100 0.000000 485343.551722 485746.447822 :RTO002: 2 6.068789 0.000000 15302.944556 15309.013345 :RTO003: 3 40.990178 0.000000 36570.167343 36611.157522 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2546794 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349691 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000894 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005627 :DIS : CHARGE DISTANCE ( 0.0010905 for atom 2 spin 1) 0.0006792 :BIG check (qbig,qrms,qtot) 0.363D-03 0.550D-03 0.679D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66630 DISTAN 0.0001576 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003326 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.8801 Expected 0.0252 Next 0.0282 All 0.8811 :INFO : Bounds 0.469D-01 0.200D+00 0.354D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.029 RED 0.880 PRED 0.025 NEXT 0.028 :INFO : DMIXM and Projections 0.469D-01 0.282D-01 :DIRP : |BROYD|= 0.580D-04 |PRATT|= 0.156D-03 ANGLE= 20.5 DEGREES :DIRB : |BROYD|= 0.267D-03 |PRATT|= 0.728D-03 ANGLE= 20.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2546929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349725 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987938 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.516 0.000 0.000 122.516 partial forces TOTAL FORCE 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 0.000 122.516 partial forces TOTAL FORCE WITH 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 122.516000000 partial forces ------- Ba122.scf0 -------- --------- :ITE723:723. 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 = 0.17804E+00 :EFG001: EFG = -8.27076 *10**21 V / m**2 V20 TOT/SRF= -7.16269 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13538 0.00000 0.00000 4.13538 0.00000 0.00000 0.00000 4.13538 0.00000 0.00000 4.13538 0.00000 0.00000 0.00000 -8.27076 0.00000 0.00000 -8.27076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 0.95269 *10**21 V / m**2 V20 TOT/SRF= 0.82505 -0.03044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47635 0.00000 0.00000 -0.47635 0.00000 0.00000 0.00000 -0.47635 0.00000 0.00000 -0.47635 0.00000 0.00000 0.00000 0.95269 0.00000 0.00000 0.95269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34944 *10**21 V / m**2 V20 TOT/SRF= -0.30262 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17472 0.00000 0.00000 0.17472 0.00000 0.00000 0.00000 0.17472 0.00000 0.00000 0.17472 0.00000 0.00000 0.00000 -0.34944 0.00000 0.00000 -0.34944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.986 0.000 0.000 576.986 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114688E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048040E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854652E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854652E-03 :DEN : DENSITY INTEGRALS = -12241.320145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77972 -0.77972 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07950 -1.07950 :VZERO:v0,v0c,v0x -1.51977 -0.77972 -0.74005 v5,v5c,v5x -1.51977 -0.77972 -0.74005 :VZERY:v0,v0c,v0x -1.84191 -1.07950 -0.76241 v5,v5c,v5x -1.84191 -1.07950 -0.76241 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846539 -3.3846539 -3.3796500 -3.3796500 -3.3760617 :EIG00006: -3.3749792 -2.0032586 -2.0032349 -2.0032349 -2.0032249 :EIG00011: -2.0032249 -2.0031959 -2.0023659 -2.0022924 -2.0022390 :EIG00016: -2.0021450 -1.4608761 -0.4018150 -0.3578213 -0.3578213 :EIG00021: -0.3150743 -0.1766506 0.1965632 0.2981776 0.3117811 :EIG00026: 0.3117811 0.3518727 0.3781675 0.3781675 0.4544690 :EIG00031: 0.4584893 0.4971114 0.5176761 0.5176761 0.5410381 :EIG00036: 0.6199498 0.7191660 0.7258698 0.7258698 0.7897387 :EIG00041: 0.8522540 0.8797064 0.9022153 0.9595977 0.9595977 :EIG00046: 0.9783588 1.1288942 1.1331422 1.1331422 1.1676209 :EIG00051: 1.1895621 1.1951684 1.1959634 1.1959634 1.2329298 :EIG00056: 1.2329298 1.2871136 1.4078320 1.4078320 1.4771527 :EIG00061: 1.5350515 1.5642257 1.5783430 1.5904532 1.5904532 :EIG00066: 1.6492868 1.8969128 1.9006873 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303509 0.344926 2.00000000 :BAN00027: 27 0.318790 0.361836 2.00000000 :BAN00028: 28 0.335084 0.394382 2.00000000 :BAN00029: 29 0.367879 0.420254 2.00000000 :BAN00030: 30 0.402610 0.457714 2.00000000 :BAN00031: 31 0.412000 0.497206 2.00000000 :BAN00032: 32 0.426015 0.502828 2.00000000 :BAN00033: 33 0.449967 0.531629 1.94047129 :BAN00034: 34 0.462574 0.532377 1.86400113 :BAN00035: 35 0.479504 0.606094 0.12725056 :BAN00036: 36 0.486287 0.633068 0.06827702 :BAN00037: 37 0.561436 0.719166 0.00000000 :BAN00038: 38 0.568760 0.725870 0.00000000 :BAN00039: 39 0.688511 0.843025 0.00000000 :BAN00040: 40 0.754838 0.907332 0.00000000 :BAN00041: 41 0.839293 0.960763 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60053 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1988 0.3778 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.223262 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1767 0.0268 2.1246 4.3083 0.0000 1.2804 1.2655 1.1798 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.111166 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589710.0168 0.0102 0.5301 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5720 0.3161 0.0572 0.4208 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.303711 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425594915 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1971238283 = 26.182276865 sum_i Sigma_oo(i)*n(i)/2= 81.9717472558 *n/2= 81.9704361446 :EORB -0.701664030156 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325996432 Ry :2S 001: 2S -431.308780441 Ry :2PP001: 2P* -406.201415410 Ry :2P 001: 2P -378.143494382 Ry :3S 001: 3S -90.233163583 Ry :3PP001: 3P* -79.700310075 Ry :3P 001: 3P -74.276881657 Ry :3DD001: 3D* -55.807486846 Ry :3D 001: 3D -54.651479555 Ry :4S 001: 4S -16.878441708 Ry :4PP001: 4P* -13.050350608 Ry :4P 001: 4P -11.920195623 Ry :4DD001: 4D* -5.670457886 Ry :4D 001: 4D -5.478391656 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280236780 Ry :2S 002: 2S -59.204821376 Ry :2PP002: 2P* -50.906992583 Ry :2P 002: 2P -49.989573344 Ry :3S 002: 3S -5.873674680 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.501 0.000 0.000 -454.501 :1S 003: 1S -860.107080768 Ry :2S 003: 2S -108.239749964 Ry :2PP003: 2P* -96.596278338 Ry :2P 003: 2P -93.908996859 Ry :3S 003: 3S -12.996943114 Ry :3PP003: 3P* -9.085915011 Ry :3P 003: 3P -8.716873948 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896168 0.000000 485343.551704 485746.447872 :RTO002: 2 6.068754 0.000000 15302.944646 15309.013399 :RTO003: 3 40.990260 0.000000 36570.167355 36611.157614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696614 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352019 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021874 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2546929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349725 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000877 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005477 :DIS : CHARGE DISTANCE ( 0.0010636 for atom 2 spin 1) 0.0006621 :BIG check (qbig,qrms,qtot) 0.355D-03 0.536D-03 0.662D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66631 DISTAN 0.0001537 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003247 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.9757 Expected 0.0282 Next 0.0147 All 0.9763 :INFO : Bounds 0.480D-01 0.200D+00 0.681D+01 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 3.964 RED 0.976 PRED 0.028 NEXT 0.015 :INFO : DMIXM and Projections 0.480D-01 0.147D-01 :DIRP : |BROYD|= 0.742D-03 |PRATT|= 0.154D-03 ANGLE= 20.3 DEGREES :DIRB : |BROYD|= 0.360D-02 |PRATT|= 0.728D-03 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2548667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697736 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987937 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.485 0.000 0.000 122.485 partial forces TOTAL FORCE 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 0.000 122.485 partial forces TOTAL FORCE WITH 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 122.485000000 partial forces ------- Ba122.scf0 -------- --------- :ITE724:724. 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 = 0.17800E+00 :EFG001: EFG = -8.27199 *10**21 V / m**2 V20 TOT/SRF= -7.16375 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13599 0.00000 0.00000 4.13599 0.00000 0.00000 0.00000 4.13599 0.00000 0.00000 4.13599 0.00000 0.00000 0.00000 -8.27199 0.00000 0.00000 -8.27199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 0.96554 *10**21 V / m**2 V20 TOT/SRF= 0.83618 -0.03034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48277 0.00000 0.00000 -0.48277 0.00000 0.00000 0.00000 -0.48277 0.00000 0.00000 -0.48277 0.00000 0.00000 0.00000 0.96554 0.00000 0.00000 0.96554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.34091 *10**21 V / m**2 V20 TOT/SRF= -0.29524 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17045 0.00000 0.00000 0.17045 0.00000 0.00000 0.00000 0.17045 0.00000 0.00000 0.17045 0.00000 0.00000 0.00000 -0.34091 0.00000 0.00000 -0.34091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.157 0.000 0.000 576.157 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114988E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114988E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045119E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045119E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856761E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856761E-03 :DEN : DENSITY INTEGRALS = -12241.312717 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07951 -1.07951 :VZERO:v0,v0c,v0x -1.51982 -0.77976 -0.74006 v5,v5c,v5x -1.51982 -0.77976 -0.74006 :VZERY:v0,v0c,v0x -1.84192 -1.07951 -0.76241 v5,v5c,v5x -1.84192 -1.07951 -0.76241 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846571 -3.3846571 -3.3796534 -3.3796534 -3.3761214 :EIG00006: -3.3750390 -2.0033087 -2.0032871 -2.0032871 -2.0032772 :EIG00011: -2.0032772 -2.0032460 -2.0024160 -2.0023455 -2.0022891 :EIG00016: -2.0021980 -1.4609133 -0.4018424 -0.3578596 -0.3578596 :EIG00021: -0.3150735 -0.1766627 0.1965511 0.2981943 0.3117723 :EIG00026: 0.3117723 0.3518959 0.3781637 0.3781637 0.4544378 :EIG00031: 0.4584624 0.4971300 0.5176641 0.5176641 0.5410482 :EIG00036: 0.6199178 0.7191514 0.7258399 0.7258399 0.7897373 :EIG00041: 0.8522306 0.8796986 0.9022315 0.9595890 0.9595890 :EIG00046: 0.9783194 1.1288865 1.1331007 1.1331007 1.1675825 :EIG00051: 1.1895379 1.1951289 1.1959362 1.1959362 1.2329239 :EIG00056: 1.2329239 1.2870850 1.4078252 1.4078252 1.4771506 :EIG00061: 1.5350478 1.5642202 1.5783477 1.5904310 1.5904310 :EIG00066: 1.6492670 1.8969203 1.9007005 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303500 0.344921 2.00000000 :BAN00027: 27 0.318787 0.361840 2.00000000 :BAN00028: 28 0.335085 0.394387 2.00000000 :BAN00029: 29 0.367877 0.420261 2.00000000 :BAN00030: 30 0.402616 0.457689 2.00000000 :BAN00031: 31 0.412006 0.497225 2.00000000 :BAN00032: 32 0.426000 0.502814 2.00000000 :BAN00033: 33 0.449954 0.531620 1.94044498 :BAN00034: 34 0.462552 0.532368 1.86409638 :BAN00035: 35 0.479482 0.606070 0.12724023 :BAN00036: 36 0.486280 0.633040 0.06821841 :BAN00037: 37 0.561426 0.719151 0.00000000 :BAN00038: 38 0.568754 0.725840 0.00000000 :BAN00039: 39 0.688482 0.843014 0.00000000 :BAN00040: 40 0.754816 0.907305 0.00000000 :BAN00041: 41 0.839267 0.960744 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00845 :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 = 0.60053 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1988 0.3778 0.0239 0.4465 :VZZ001: EFG INSIDE SPHERE 1 = -8.226069 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1767 0.0268 2.1246 4.3083 0.0000 1.2806 1.2653 1.1798 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.093012 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803065 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589710.0168 0.0102 0.5302 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5721 0.3161 0.0572 0.4208 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.304813 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427286831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1971238283 = 26.182276865 sum_i Sigma_oo(i)*n(i)/2= 81.9717472558 *n/2= 81.9704361446 :EORB -0.701664030156 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326043471 Ry :2S 001: 2S -431.308827696 Ry :2PP001: 2P* -406.201462627 Ry :2P 001: 2P -378.143541611 Ry :3S 001: 3S -90.233210726 Ry :3PP001: 3P* -79.700357230 Ry :3P 001: 3P -74.276928779 Ry :3DD001: 3D* -55.807534030 Ry :3D 001: 3D -54.651526731 Ry :4S 001: 4S -16.878486509 Ry :4PP001: 4P* -13.050395203 Ry :4P 001: 4P -11.920239990 Ry :4DD001: 4D* -5.670501642 Ry :4D 001: 4D -5.478435329 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280310675 Ry :2S 002: 2S -59.204904028 Ry :2PP002: 2P* -50.907075212 Ry :2P 002: 2P -49.989655954 Ry :3S 002: 3S -5.873701705 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.078 0.000 0.000 -454.078 :1S 003: 1S -860.107136737 Ry :2S 003: 2S -108.239800646 Ry :2PP003: 2P* -96.596329518 Ry :2P 003: 2P -93.909047971 Ry :3S 003: 3S -12.996996321 Ry :3PP003: 3P* -9.085968114 Ry :3P 003: 3P -8.716927070 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897586 0.000000 485343.552099 485746.449685 :RTO002: 2 6.068318 0.000000 15302.945777 15309.014095 :RTO003: 3 40.991124 0.000000 36570.167289 36611.158413 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351650 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022571 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2548667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697736 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007072 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003741 :DIS : CHARGE DISTANCE ( 0.0007072 for atom 2 spin 1) 0.0004433 :BIG check (qbig,qrms,qtot) 0.236D-03 0.358D-03 0.443D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66630 DISTAN 0.0001041 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002178 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 0.6738 Expected 0.0147 Next 0.0205 All 0.6708 :INFO : Bounds 0.715D-01 0.200D+00 0.488D+01 0.715D-01 :DIRM : MEMORY 8/8 RESCALE 3.900 RED 0.674 PRED 0.015 NEXT 0.020 :INFO : DMIXM and Projections 0.715D-01 0.205D-01 :DIRP : |BROYD|= 0.386D-03 |PRATT|= 0.152D-03 ANGLE= 20.0 DEGREES :DIRB : |BROYD|= 0.188D-02 |PRATT|= 0.727D-03 ANGLE= 20.4 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2549577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697656 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350350 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987931 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.079 0.000 0.000 122.079 partial forces TOTAL FORCE 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 0.000 122.079 partial forces TOTAL FORCE WITH 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 122.079000000 partial forces ------- Ba122.scf0 -------- --------- :ITE725:725. 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 = 0.17799E+00 :EFG001: EFG = -8.27293 *10**21 V / m**2 V20 TOT/SRF= -7.16457 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13647 0.00000 0.00000 4.13647 0.00000 0.00000 0.00000 4.13647 0.00000 0.00000 4.13647 0.00000 0.00000 0.00000 -8.27293 0.00000 0.00000 -8.27293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 0.97263 *10**21 V / m**2 V20 TOT/SRF= 0.84232 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48632 0.00000 0.00000 -0.48632 0.00000 0.00000 0.00000 -0.48632 0.00000 0.00000 -0.48632 0.00000 0.00000 0.00000 0.97263 0.00000 0.00000 0.97263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33634 *10**21 V / m**2 V20 TOT/SRF= -0.29128 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16817 0.00000 0.00000 0.16817 0.00000 0.00000 0.00000 0.16817 0.00000 0.00000 0.16817 0.00000 0.00000 0.00000 -0.33634 0.00000 0.00000 -0.33634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.744 0.000 0.000 575.744 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115158E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115158E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043676E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043676E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857899E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857899E-03 :DEN : DENSITY INTEGRALS = -12241.308796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07951 -1.07951 :VZERO:v0,v0c,v0x -1.51985 -0.77979 -0.74006 v5,v5c,v5x -1.51985 -0.77979 -0.74006 :VZERY:v0,v0c,v0x -1.84193 -1.07951 -0.76242 v5,v5c,v5x -1.84193 -1.07951 -0.76242 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846587 -3.3846587 -3.3796552 -3.3796552 -3.3761526 :EIG00006: -3.3750703 -2.0033351 -2.0033147 -2.0033147 -2.0033047 :EIG00011: -2.0033047 -2.0032724 -2.0024425 -2.0023734 -2.0023156 :EIG00016: -2.0022260 -1.4609329 -0.4018570 -0.3578796 -0.3578796 :EIG00021: -0.3150733 -0.1766692 0.1965447 0.2982030 0.3117677 :EIG00026: 0.3117677 0.3519080 0.3781617 0.3781617 0.4544215 :EIG00031: 0.4584484 0.4971397 0.5176579 0.5176579 0.5410534 :EIG00036: 0.6199011 0.7191437 0.7258241 0.7258241 0.7897366 :EIG00041: 0.8522184 0.8796945 0.9022399 0.9595844 0.9595844 :EIG00046: 0.9782989 1.1288825 1.1330790 1.1330790 1.1675623 :EIG00051: 1.1895251 1.1951080 1.1959218 1.1959218 1.2329208 :EIG00056: 1.2329208 1.2870701 1.4078216 1.4078216 1.4771495 :EIG00061: 1.5350458 1.5642172 1.5783501 1.5904194 1.5904194 :EIG00066: 1.6492565 1.8969242 1.9007074 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303496 0.344919 2.00000000 :BAN00027: 27 0.318785 0.361841 2.00000000 :BAN00028: 28 0.335086 0.394390 2.00000000 :BAN00029: 29 0.367876 0.420265 2.00000000 :BAN00030: 30 0.402619 0.457675 2.00000000 :BAN00031: 31 0.412009 0.497235 2.00000000 :BAN00032: 32 0.425993 0.502807 2.00000000 :BAN00033: 33 0.449948 0.531615 1.94043124 :BAN00034: 34 0.462541 0.532363 1.86414610 :BAN00035: 35 0.479470 0.606057 0.12723483 :BAN00036: 36 0.486277 0.633025 0.06818783 :BAN00037: 37 0.561421 0.719144 0.00000000 :BAN00038: 38 0.568750 0.725824 0.00000000 :BAN00039: 39 0.688467 0.843009 0.00000000 :BAN00040: 40 0.754804 0.907290 0.00000000 :BAN00041: 41 0.839253 0.960733 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00844 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1988 0.3778 0.0239 0.4464 :VZZ001: EFG INSIDE SPHERE 1 = -8.227579 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036031 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1767 0.0268 2.1246 4.3082 0.0000 1.2806 1.2652 1.1797 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.083523 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5302 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5721 0.3161 0.0572 0.4208 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.305381 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428177704 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1971238283 = 26.182276865 sum_i Sigma_oo(i)*n(i)/2= 81.9717472558 *n/2= 81.9704361446 :EORB -0.701664030156 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326068949 Ry :2S 001: 2S -431.308853197 Ry :2PP001: 2P* -406.201488126 Ry :2P 001: 2P -378.143567111 Ry :3S 001: 3S -90.233236003 Ry :3PP001: 3P* -79.700382521 Ry :3P 001: 3P -74.276954044 Ry :3DD001: 3D* -55.807559350 Ry :3D 001: 3D -54.651552044 Ry :4S 001: 4S -16.878510344 Ry :4PP001: 4P* -13.050418919 Ry :4P 001: 4P -11.920263573 Ry :4DD001: 4D* -5.670524877 Ry :4D 001: 4D -5.478458515 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280349164 Ry :2S 002: 2S -59.204947349 Ry :2PP002: 2P* -50.907118491 Ry :2P 002: 2P -49.989699226 Ry :3S 002: 3S -5.873715838 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.871 0.000 0.000 -453.871 :1S 003: 1S -860.107166020 Ry :2S 003: 2S -108.239827101 Ry :2PP003: 2P* -96.596356233 Ry :2P 003: 2P -93.909074651 Ry :3S 003: 3S -12.997024381 Ry :3PP003: 3P* -9.085996122 Ry :3P 003: 3P -8.716955094 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898341 0.000000 485343.552356 485746.450698 :RTO002: 2 6.068089 0.000000 15302.946368 15309.014457 :RTO003: 3 40.991583 0.000000 36570.167250 36611.158833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351452 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2549577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697656 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350350 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002816 :DIS : CHARGE DISTANCE ( 0.0005197 for atom 2 spin 1) 0.0003277 :BIG check (qbig,qrms,qtot) 0.173D-03 0.265D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66630 DISTAN 0.0000779 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001617 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 0.7454 Expected 0.0205 Next 0.0550 All 0.7428 :INFO : Bounds 0.963D-01 0.200D+00 0.182D+01 0.963D-01 :DIRM : MEMORY 8/8 RESCALE 4.261 RED 0.745 PRED 0.020 NEXT 0.055 :INFO : DMIXM and Projections 0.963D-01 0.550D-01 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.168D-03 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.547D-02 |PRATT|= 0.730D-03 ANGLE= 20.6 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987928 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.873 0.000 0.000 121.873 partial forces TOTAL FORCE 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 0.000 121.873 partial forces TOTAL FORCE WITH 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 121.873000000 partial forces ------- Ba122.scf0 -------- --------- :ITE726:726. 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 = 0.17794E+00 :EFG001: EFG = -8.27458 *10**21 V / m**2 V20 TOT/SRF= -7.16599 -0.04182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13729 0.00000 0.00000 4.13729 0.00000 0.00000 0.00000 4.13729 0.00000 0.00000 4.13729 0.00000 0.00000 0.00000 -8.27458 0.00000 0.00000 -8.27458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51056E+00 :EFG002: EFG = 0.99107 *10**21 V / m**2 V20 TOT/SRF= 0.85829 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49554 0.00000 0.00000 -0.49554 0.00000 0.00000 0.00000 -0.49554 0.00000 0.00000 -0.49554 0.00000 0.00000 0.00000 0.99107 0.00000 0.00000 0.99107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32242 *10**21 V / m**2 V20 TOT/SRF= -0.27922 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16121 0.00000 0.00000 0.16121 0.00000 0.00000 0.00000 0.16121 0.00000 0.00000 0.16121 0.00000 0.00000 0.00000 -0.32242 0.00000 0.00000 -0.32242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.663 0.000 0.000 574.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115643E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038996E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038996E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861328E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861328E-03 :DEN : DENSITY INTEGRALS = -12241.297515 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77986 -0.77986 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51991 -0.77986 -0.74006 v5,v5c,v5x -1.51991 -0.77986 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07952 -0.76243 v5,v5c,v5x -1.84195 -1.07952 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846643 -3.3846643 -3.3796613 -3.3796613 -3.3762466 :EIG00006: -3.3751645 -2.0034157 -2.0033991 -2.0033991 -2.0033891 :EIG00011: -2.0033891 -2.0033531 -2.0025232 -2.0024592 -2.0023963 :EIG00016: -2.0023118 -1.4609848 -0.4018962 -0.3579326 -0.3579326 :EIG00021: -0.3150751 -0.1766897 0.1965253 0.2982263 0.3117515 :EIG00026: 0.3117515 0.3519410 0.3781534 0.3781534 0.4543725 :EIG00031: 0.4584045 0.4971665 0.5176372 0.5176372 0.5410675 :EIG00036: 0.6198568 0.7191206 0.7257780 0.7257780 0.7897333 :EIG00041: 0.8521845 0.8796813 0.9022621 0.9595723 0.9595723 :EIG00046: 0.9782439 1.1288701 1.1330206 1.1330206 1.1675085 :EIG00051: 1.1894913 1.1950520 1.1958836 1.1958836 1.2329112 :EIG00056: 1.2329112 1.2870280 1.4078119 1.4078119 1.4771442 :EIG00061: 1.5350404 1.5642083 1.5783555 1.5903877 1.5903877 :EIG00066: 1.6492284 1.8969340 1.9007258 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303480 0.344911 2.00000000 :BAN00027: 27 0.318778 0.361844 2.00000000 :BAN00028: 28 0.335085 0.394394 2.00000000 :BAN00029: 29 0.367871 0.420274 2.00000000 :BAN00030: 30 0.402626 0.457634 2.00000000 :BAN00031: 31 0.412015 0.497262 2.00000000 :BAN00032: 32 0.425968 0.502787 2.00000000 :BAN00033: 33 0.449926 0.531599 1.94039292 :BAN00034: 34 0.462505 0.532347 1.86429056 :BAN00035: 35 0.479434 0.606021 0.12721437 :BAN00036: 36 0.486264 0.632983 0.06809395 :BAN00037: 37 0.561404 0.719121 0.00000000 :BAN00038: 38 0.568738 0.725778 0.00000000 :BAN00039: 39 0.688428 0.842993 0.00000000 :BAN00040: 40 0.754773 0.907252 0.00000000 :BAN00041: 41 0.839216 0.960705 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00842 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1988 0.3777 0.0239 0.4464 :VZZ001: EFG INSIDE SPHERE 1 = -8.231744 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035993 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1767 0.0268 2.1246 4.3082 0.0000 1.2808 1.2648 1.1796 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3154 6.1005 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.055046 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803210 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3128 1.5722 0.3161 0.0572 0.4208 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.307202 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430894601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1971238283 = 26.182276865 sum_i Sigma_oo(i)*n(i)/2= 81.9717472558 *n/2= 81.9704361446 :EORB -0.701664030156 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326130473 Ry :2S 001: 2S -431.308915743 Ry :2PP001: 2P* -406.201550452 Ry :2P 001: 2P -378.143629510 Ry :3S 001: 3S -90.233299941 Ry :3PP001: 3P* -79.700446402 Ry :3P 001: 3P -74.277017954 Ry :3DD001: 3D* -55.807623133 Ry :3D 001: 3D -54.651615844 Ry :4S 001: 4S -16.878572554 Ry :4PP001: 4P* -13.050480872 Ry :4P 001: 4P -11.920325261 Ry :4DD001: 4D* -5.670585781 Ry :4D 001: 4D -5.478519317 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280456041 Ry :2S 002: 2S -59.205069837 Ry :2PP002: 2P* -50.907240588 Ry :2P 002: 2P -49.989821326 Ry :3S 002: 3S -5.873758423 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.330 0.000 0.000 -453.330 :1S 003: 1S -860.107261262 Ry :2S 003: 2S -108.239912476 Ry :2PP003: 2P* -96.596442684 Ry :2P 003: 2P -93.909160957 Ry :3S 003: 3S -12.997110267 Ry :3PP003: 3P* -9.086081839 Ry :3P 003: 3P -8.717040785 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900233 0.000000 485343.552570 485746.452803 :RTO002: 2 6.067457 0.000000 15302.947986 15309.015443 :RTO003: 3 40.992966 0.000000 36570.167338 36611.160305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000177 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000144 :DIS : CHARGE DISTANCE ( 0.0000177 for atom 2 spin 1) 0.0000150 :BIG check (qbig,qrms,qtot) 0.589D-05 0.108D-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 15.66625 DISTAN 0.0000079 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000076 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 0.0787 Expected 0.0550 Next 0.9541 All 0.0506 :INFO : Bounds 0.200D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.009 RED 0.079 PRED 0.055 NEXT 0.954 :INFO : DMIXM and Projections 0.105D+00 0.954D+00 :DIRP : |BROYD|= 0.218D-04 |PRATT|= 0.174D-04 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.578D-04 |PRATT|= 0.401D-04 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552293 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350977 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024162 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987922 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.333 0.000 0.000 121.333 partial forces TOTAL FORCE 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 0.000 121.333 partial forces TOTAL FORCE WITH 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 121.333000000 partial forces ------- Ba122.scf0 -------- --------- :ITE727:727. 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 = 0.17794E+00 :EFG001: EFG = -8.27485 *10**21 V / m**2 V20 TOT/SRF= -7.16623 -0.04182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13742 0.00000 0.00000 4.13742 0.00000 0.00000 0.00000 4.13742 0.00000 0.00000 4.13742 0.00000 0.00000 0.00000 -8.27485 0.00000 0.00000 -8.27485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.99124 *10**21 V / m**2 V20 TOT/SRF= 0.85844 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49562 0.00000 0.00000 -0.49562 0.00000 0.00000 0.00000 -0.49562 0.00000 0.00000 -0.49562 0.00000 0.00000 0.00000 0.99124 0.00000 0.00000 0.99124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32208 *10**21 V / m**2 V20 TOT/SRF= -0.27893 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16104 0.00000 0.00000 0.16104 0.00000 0.00000 0.00000 0.16104 0.00000 0.00000 0.16104 0.00000 0.00000 0.00000 -0.32208 0.00000 0.00000 -0.32208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.736 0.000 0.000 574.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115663E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115663E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039029E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039029E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861416E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861416E-03 :DEN : DENSITY INTEGRALS = -12241.297630 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77985 -0.77985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51991 -0.77985 -0.74006 v5,v5c,v5x -1.51991 -0.77985 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76243 v5,v5c,v5x -1.84195 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846628 -3.3846628 -3.3796598 -3.3796598 -3.3762462 :EIG00006: -3.3751641 -2.0034174 -2.0034009 -2.0034009 -2.0033909 :EIG00011: -2.0033909 -2.0033548 -2.0025249 -2.0024610 -2.0023980 :EIG00016: -2.0023136 -1.4609829 -0.4018953 -0.3579305 -0.3579305 :EIG00021: -0.3150762 -0.1766904 0.1965253 0.2982262 0.3117513 :EIG00026: 0.3117513 0.3519414 0.3781529 0.3781529 0.4543729 :EIG00031: 0.4584046 0.4971675 0.5176373 0.5176373 0.5410687 :EIG00036: 0.6198585 0.7191206 0.7257784 0.7257784 0.7897329 :EIG00041: 0.8521853 0.8796811 0.9022618 0.9595728 0.9595728 :EIG00046: 0.9782458 1.1288699 1.1330225 1.1330225 1.1675103 :EIG00051: 1.1894925 1.1950535 1.1958848 1.1958848 1.2329111 :EIG00056: 1.2329111 1.2870288 1.4078123 1.4078123 1.4771437 :EIG00061: 1.5350406 1.5642081 1.5783552 1.5903886 1.5903886 :EIG00066: 1.6492293 1.8969333 1.9007252 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303480 0.344910 2.00000000 :BAN00027: 27 0.318777 0.361844 2.00000000 :BAN00028: 28 0.335085 0.394394 2.00000000 :BAN00029: 29 0.367870 0.420275 2.00000000 :BAN00030: 30 0.402626 0.457634 2.00000000 :BAN00031: 31 0.412014 0.497263 2.00000000 :BAN00032: 32 0.425969 0.502788 2.00000000 :BAN00033: 33 0.449927 0.531599 1.94039443 :BAN00034: 34 0.462505 0.532347 1.86429481 :BAN00035: 35 0.479435 0.606021 0.12721515 :BAN00036: 36 0.486265 0.632984 0.06809474 :BAN00037: 37 0.561405 0.719121 0.00000000 :BAN00038: 38 0.568739 0.725778 0.00000000 :BAN00039: 39 0.688429 0.842993 0.00000000 :BAN00040: 40 0.754774 0.907254 0.00000000 :BAN00041: 41 0.839218 0.960705 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00842 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2042 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3112 0.1989 0.3784 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.232712 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1762 0.0268 2.1247 4.3081 0.0000 1.2810 1.2644 1.1818 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.123573 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803598 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.311967 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428752595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1796920721 = 26.180047723 sum_i Sigma_oo(i)*n(i)/2= 81.9576989433 *n/2= 81.9057363321 :EORB -0.694715753432 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326127182 Ry :2S 001: 2S -431.308912612 Ry :2PP001: 2P* -406.201547283 Ry :2P 001: 2P -378.143626354 Ry :3S 001: 3S -90.233297205 Ry :3PP001: 3P* -79.700443647 Ry :3P 001: 3P -74.277015220 Ry :3DD001: 3D* -55.807620341 Ry :3D 001: 3D -54.651613059 Ry :4S 001: 4S -16.878570317 Ry :4PP001: 4P* -13.050478651 Ry :4P 001: 4P -11.920323062 Ry :4DD001: 4D* -5.670583623 Ry :4D 001: 4D -5.478517166 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280450590 Ry :2S 002: 2S -59.205065526 Ry :2PP002: 2P* -50.907236087 Ry :2P 002: 2P -49.989816842 Ry :3S 002: 3S -5.873757111 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.372 0.000 0.000 -453.372 :1S 003: 1S -860.107264980 Ry :2S 003: 2S -108.239915486 Ry :2PP003: 2P* -96.596445814 Ry :2P 003: 2P -93.909164070 Ry :3S 003: 3S -12.997112086 Ry :3PP003: 3P* -9.086083652 Ry :3P 003: 3P -8.717042579 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905209 0.000000 485343.552469 485746.457678 :RTO002: 2 6.068092 0.000000 15302.947919 15309.016011 :RTO003: 3 40.994815 0.000000 36570.167409 36611.162224 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494791 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552293 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350977 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024162 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005424 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003433 :DIS : CHARGE DISTANCE ( 0.0005424 for atom 2 spin 1) 0.0003860 :BIG check (qbig,qrms,qtot) 0.181D-03 0.291D-03 0.386D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66624 DISTAN 0.0000823 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001902 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 19.2797 Expected 0.9541 Next 0.0400 All 23.1241 :INFO : Bounds 0.524D-01 0.200D+00 0.250D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.032 RED 19.280 PRED 0.954 NEXT 0.040 :INFO : DMIXM and Projections 0.524D-01 0.400D-01 :DIRP : |BROYD|= 0.269D-04 |PRATT|= 0.913D-04 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.667D-04 |PRATT|= 0.464D-03 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552266 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350959 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.978821 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.364 0.000 0.000 121.364 partial forces TOTAL FORCE 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 0.000 121.364 partial forces TOTAL FORCE WITH 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 121.364000000 partial forces ------- Ba122.scf0 -------- --------- :ITE728:728. 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 = 0.17794E+00 :EFG001: EFG = -8.27480 *10**21 V / m**2 V20 TOT/SRF= -7.16619 -0.04182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13740 0.00000 0.00000 4.13740 0.00000 0.00000 0.00000 4.13740 0.00000 0.00000 4.13740 0.00000 0.00000 0.00000 -8.27480 0.00000 0.00000 -8.27480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.99142 *10**21 V / m**2 V20 TOT/SRF= 0.85859 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49571 0.00000 0.00000 -0.49571 0.00000 0.00000 0.00000 -0.49571 0.00000 0.00000 -0.49571 0.00000 0.00000 0.00000 0.99142 0.00000 0.00000 0.99142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32259 *10**21 V / m**2 V20 TOT/SRF= -0.27937 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16129 0.00000 0.00000 0.16129 0.00000 0.00000 0.00000 0.16129 0.00000 0.00000 0.16129 0.00000 0.00000 0.00000 -0.32259 0.00000 0.00000 -0.32259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.705 0.000 0.000 574.705 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115639E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115639E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039129E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039129E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861296E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861296E-03 :DEN : DENSITY INTEGRALS = -12241.297647 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77985 -0.77985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51991 -0.77985 -0.74006 v5,v5c,v5x -1.51991 -0.77985 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07952 -0.76243 v5,v5c,v5x -1.84195 -1.07952 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846642 -3.3846642 -3.3796612 -3.3796612 -3.3762461 :EIG00006: -3.3751640 -2.0034164 -2.0033997 -2.0033997 -2.0033897 :EIG00011: -2.0033897 -2.0033538 -2.0025239 -2.0024598 -2.0023970 :EIG00016: -2.0023123 -1.4609827 -0.4018949 -0.3579306 -0.3579306 :EIG00021: -0.3150758 -0.1766899 0.1965254 0.2982258 0.3117512 :EIG00026: 0.3117512 0.3519404 0.3781529 0.3781529 0.4543729 :EIG00031: 0.4584045 0.4971661 0.5176371 0.5176371 0.5410673 :EIG00036: 0.6198582 0.7191207 0.7257783 0.7257783 0.7897331 :EIG00041: 0.8521854 0.8796812 0.9022616 0.9595729 0.9595729 :EIG00046: 0.9782456 1.1288700 1.1330226 1.1330226 1.1675106 :EIG00051: 1.1894927 1.1950540 1.1958852 1.1958852 1.2329112 :EIG00056: 1.2329112 1.2870288 1.4078125 1.4078125 1.4771441 :EIG00061: 1.5350408 1.5642084 1.5783550 1.5903887 1.5903887 :EIG00066: 1.6492294 1.8969337 1.9007254 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303479 0.344911 2.00000000 :BAN00027: 27 0.318777 0.361844 2.00000000 :BAN00028: 28 0.335085 0.394394 2.00000000 :BAN00029: 29 0.367870 0.420274 2.00000000 :BAN00030: 30 0.402625 0.457634 2.00000000 :BAN00031: 31 0.412014 0.497261 2.00000000 :BAN00032: 32 0.425968 0.502788 2.00000000 :BAN00033: 33 0.449926 0.531599 1.94039427 :BAN00034: 34 0.462505 0.532347 1.86429089 :BAN00035: 35 0.479434 0.606021 0.12721470 :BAN00036: 36 0.486264 0.632983 0.06809484 :BAN00037: 37 0.561404 0.719121 0.00000000 :BAN00038: 38 0.568738 0.725778 0.00000000 :BAN00039: 39 0.688429 0.842993 0.00000000 :BAN00040: 40 0.754774 0.907253 0.00000000 :BAN00041: 41 0.839217 0.960705 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00842 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2042 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3112 0.1989 0.3784 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.232689 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1762 0.0268 2.1247 4.3081 0.0000 1.2810 1.2644 1.1818 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.124036 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803595 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.311889 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428744718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1796920721 = 26.180047723 sum_i Sigma_oo(i)*n(i)/2= 81.9576989433 *n/2= 81.9057363321 :EORB -0.694715753432 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326127390 Ry :2S 001: 2S -431.308912726 Ry :2PP001: 2P* -406.201547422 Ry :2P 001: 2P -378.143626485 Ry :3S 001: 3S -90.233297054 Ry :3PP001: 3P* -79.700443508 Ry :3P 001: 3P -74.277015068 Ry :3DD001: 3D* -55.807620229 Ry :3D 001: 3D -54.651612942 Ry :4S 001: 4S -16.878569898 Ry :4PP001: 4P* -13.050478229 Ry :4P 001: 4P -11.920322633 Ry :4DD001: 4D* -5.670583195 Ry :4D 001: 4D -5.478516736 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280453866 Ry :2S 002: 2S -59.205067736 Ry :2PP002: 2P* -50.907238446 Ry :2P 002: 2P -49.989819188 Ry :3S 002: 3S -5.873758035 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.354 0.000 0.000 -453.354 :1S 003: 1S -860.107262874 Ry :2S 003: 2S -108.239913904 Ry :2PP003: 2P* -96.596444154 Ry :2P 003: 2P -93.909162421 Ry :3S 003: 3S -12.997110930 Ry :3PP003: 3P* -9.086082493 Ry :3P 003: 3P -8.717041424 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905170 0.000000 485343.552522 485746.457691 :RTO002: 2 6.068092 0.000000 15302.947950 15309.016042 :RTO003: 3 40.994792 0.000000 36570.167360 36611.162152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027865 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350959 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024187 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001575 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005414 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003380 :DIS : CHARGE DISTANCE ( 0.0005414 for atom 2 spin 1) 0.0003832 :BIG check (qbig,qrms,qtot) 0.180D-03 0.290D-03 0.383D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0000817 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001896 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.9948 Expected 0.0400 Next 0.0290 All 0.9967 :INFO : Bounds 0.526D-01 0.200D+00 0.344D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.054 RED 0.995 PRED 0.040 NEXT 0.029 :INFO : DMIXM and Projections 0.526D-01 0.290D-01 :DIRP : |BROYD|= 0.637D-04 |PRATT|= 0.915D-04 ANGLE= 106.1 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.464D-03 ANGLE= 124.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552325 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350993 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.978822 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.351 0.000 0.000 121.351 partial forces TOTAL FORCE 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 0.000 121.351 partial forces TOTAL FORCE WITH 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 121.351000000 partial forces ------- Ba122.scf0 -------- --------- :ITE729:729. 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 = 0.17794E+00 :EFG001: EFG = -8.27485 *10**21 V / m**2 V20 TOT/SRF= -7.16623 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13743 0.00000 0.00000 4.13743 0.00000 0.00000 0.00000 4.13743 0.00000 0.00000 4.13743 0.00000 0.00000 0.00000 -8.27485 0.00000 0.00000 -8.27485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.99072 *10**21 V / m**2 V20 TOT/SRF= 0.85798 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49536 0.00000 0.00000 -0.49536 0.00000 0.00000 0.00000 -0.49536 0.00000 0.00000 -0.49536 0.00000 0.00000 0.00000 0.99072 0.00000 0.00000 0.99072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32144 *10**21 V / m**2 V20 TOT/SRF= -0.27837 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16072 0.00000 0.00000 0.16072 0.00000 0.00000 0.00000 0.16072 0.00000 0.00000 0.16072 0.00000 0.00000 0.00000 -0.32144 0.00000 0.00000 -0.32144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.775 0.000 0.000 574.775 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115697E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115697E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038891E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038891E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861564E-03 :DEN : DENSITY INTEGRALS = -12241.297607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77985 -0.77985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51991 -0.77985 -0.74006 v5,v5c,v5x -1.51991 -0.77985 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76243 v5,v5c,v5x -1.84195 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846622 -3.3846622 -3.3796591 -3.3796591 -3.3762468 :EIG00006: -3.3751647 -2.0034176 -2.0034013 -2.0034013 -2.0033914 :EIG00011: -2.0033914 -2.0033549 -2.0025251 -2.0024616 -2.0023982 :EIG00016: -2.0023142 -1.4609834 -0.4018959 -0.3579306 -0.3579306 :EIG00021: -0.3150765 -0.1766908 0.1965251 0.2982264 0.3117511 :EIG00026: 0.3117511 0.3519419 0.3781528 0.3781528 0.4543727 :EIG00031: 0.4584043 0.4971682 0.5176372 0.5176372 0.5410693 :EIG00036: 0.6198589 0.7191206 0.7257784 0.7257784 0.7897326 :EIG00041: 0.8521852 0.8796809 0.9022617 0.9595726 0.9595726 :EIG00046: 0.9782459 1.1288698 1.1330222 1.1330222 1.1675098 :EIG00051: 1.1894920 1.1950527 1.1958842 1.1958842 1.2329110 :EIG00056: 1.2329110 1.2870288 1.4078119 1.4078119 1.4771431 :EIG00061: 1.5350403 1.5642079 1.5783552 1.5903883 1.5903883 :EIG00066: 1.6492291 1.8969329 1.9007249 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303479 0.344910 2.00000000 :BAN00027: 27 0.318777 0.361844 2.00000000 :BAN00028: 28 0.335085 0.394394 2.00000000 :BAN00029: 29 0.367870 0.420275 2.00000000 :BAN00030: 30 0.402626 0.457634 2.00000000 :BAN00031: 31 0.412014 0.497263 2.00000000 :BAN00032: 32 0.425969 0.502788 2.00000000 :BAN00033: 33 0.449927 0.531599 1.94039559 :BAN00034: 34 0.462505 0.532347 1.86429927 :BAN00035: 35 0.479435 0.606021 0.12721607 :BAN00036: 36 0.486265 0.632984 0.06809488 :BAN00037: 37 0.561405 0.719121 0.00000000 :BAN00038: 38 0.568739 0.725778 0.00000000 :BAN00039: 39 0.688429 0.842993 0.00000000 :BAN00040: 40 0.754774 0.907254 0.00000000 :BAN00041: 41 0.839218 0.960705 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00842 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2042 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3112 0.1989 0.3784 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.232733 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1762 0.0268 2.1247 4.3081 0.0000 1.2810 1.2644 1.1818 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.123180 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803599 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.312048 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428760635 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1796920721 = 26.180047723 sum_i Sigma_oo(i)*n(i)/2= 81.9576989433 *n/2= 81.9057363321 :EORB -0.694715753432 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326127442 Ry :2S 001: 2S -431.308912957 Ry :2PP001: 2P* -406.201547604 Ry :2P 001: 2P -378.143626683 Ry :3S 001: 3S -90.233297831 Ry :3PP001: 3P* -79.700444259 Ry :3P 001: 3P -74.277015846 Ry :3DD001: 3D* -55.807620926 Ry :3D 001: 3D -54.651613649 Ry :4S 001: 4S -16.878571221 Ry :4PP001: 4P* -13.050479556 Ry :4P 001: 4P -11.920323972 Ry :4DD001: 4D* -5.670584522 Ry :4D 001: 4D -5.478518065 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280448027 Ry :2S 002: 2S -59.205064137 Ry :2PP002: 2P* -50.907234539 Ry :2P 002: 2P -49.989815308 Ry :3S 002: 3S -5.873756840 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.396 0.000 0.000 -453.396 :1S 003: 1S -860.107266062 Ry :2S 003: 2S -108.239916030 Ry :2PP003: 2P* -96.596446433 Ry :2P 003: 2P -93.909164680 Ry :3S 003: 3S -12.997112436 Ry :3PP003: 3P* -9.086084013 Ry :3P 003: 3P -8.717042944 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905270 0.000000 485343.552416 485746.457686 :RTO002: 2 6.068093 0.000000 15302.947892 15309.015985 :RTO003: 3 40.994827 0.000000 36570.167465 36611.162293 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699533 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345771 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027905 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552325 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350993 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005435 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003469 :DIS : CHARGE DISTANCE ( 0.0005435 for atom 2 spin 1) 0.0003882 :BIG check (qbig,qrms,qtot) 0.181D-03 0.293D-03 0.388D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66621 DISTAN 0.0000827 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001911 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 1.0102 Expected 0.0290 Next 0.0285 All 1.0077 :INFO : Bounds 0.522D-01 0.200D+00 0.351D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.072 RED 1.010 PRED 0.029 NEXT 0.028 :INFO : DMIXM and Projections 0.522D-01 0.285D-01 :DIRP : |BROYD|= 0.229D-04 |PRATT|= 0.923D-04 ANGLE= 100.5 DEGREES :DIRB : |BROYD|= 0.463D-04 |PRATT|= 0.464D-03 ANGLE= 126.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351000 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024136 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.978821 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.379 0.000 0.000 121.379 partial forces TOTAL FORCE 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 0.000 121.379 partial forces TOTAL FORCE WITH 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 121.379000000 partial forces ------- Ba122.scf0 -------- --------- :ITE730:730. 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 = 0.17794E+00 :EFG001: EFG = -8.27482 *10**21 V / m**2 V20 TOT/SRF= -7.16621 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13741 0.00000 0.00000 4.13741 0.00000 0.00000 0.00000 4.13741 0.00000 0.00000 4.13741 0.00000 0.00000 0.00000 -8.27482 0.00000 0.00000 -8.27482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.99017 *10**21 V / m**2 V20 TOT/SRF= 0.85752 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49509 0.00000 0.00000 -0.49509 0.00000 0.00000 0.00000 -0.49509 0.00000 0.00000 -0.49509 0.00000 0.00000 0.00000 0.99017 0.00000 0.00000 0.99017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32110 *10**21 V / m**2 V20 TOT/SRF= -0.27808 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16055 0.00000 0.00000 0.16055 0.00000 0.00000 0.00000 0.16055 0.00000 0.00000 0.16055 0.00000 0.00000 0.00000 -0.32110 0.00000 0.00000 -0.32110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.793 0.000 0.000 574.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115718E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115718E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038810E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861639E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861639E-03 :DEN : DENSITY INTEGRALS = -12241.297613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77985 -0.77985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51991 -0.77985 -0.74006 v5,v5c,v5x -1.51991 -0.77985 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76243 v5,v5c,v5x -1.84195 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846621 -3.3846621 -3.3796591 -3.3796591 -3.3762468 :EIG00006: -3.3751647 -2.0034169 -2.0034008 -2.0034008 -2.0033908 :EIG00011: -2.0033908 -2.0033542 -2.0025244 -2.0024611 -2.0023975 :EIG00016: -2.0023137 -1.4609840 -0.4018965 -0.3579310 -0.3579310 :EIG00021: -0.3150765 -0.1766908 0.1965251 0.2982263 0.3117512 :EIG00026: 0.3117512 0.3519419 0.3781528 0.3781528 0.4543727 :EIG00031: 0.4584042 0.4971683 0.5176372 0.5176372 0.5410694 :EIG00036: 0.6198590 0.7191206 0.7257786 0.7257786 0.7897325 :EIG00041: 0.8521850 0.8796809 0.9022615 0.9595724 0.9595724 :EIG00046: 0.9782458 1.1288698 1.1330218 1.1330218 1.1675093 :EIG00051: 1.1894915 1.1950521 1.1958836 1.1958836 1.2329110 :EIG00056: 1.2329110 1.2870288 1.4078116 1.4078116 1.4771428 :EIG00061: 1.5350400 1.5642078 1.5783553 1.5903881 1.5903881 :EIG00066: 1.6492288 1.8969326 1.9007248 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303480 0.344910 2.00000000 :BAN00027: 27 0.318777 0.361845 2.00000000 :BAN00028: 28 0.335085 0.394393 2.00000000 :BAN00029: 29 0.367870 0.420275 2.00000000 :BAN00030: 30 0.402626 0.457634 2.00000000 :BAN00031: 31 0.412014 0.497263 2.00000000 :BAN00032: 32 0.425969 0.502788 2.00000000 :BAN00033: 33 0.449927 0.531599 1.94039576 :BAN00034: 34 0.462505 0.532347 1.86429945 :BAN00035: 35 0.479435 0.606022 0.12721602 :BAN00036: 36 0.486265 0.632984 0.06809482 :BAN00037: 37 0.561405 0.719121 0.00000000 :BAN00038: 38 0.568739 0.725779 0.00000000 :BAN00039: 39 0.688429 0.842992 0.00000000 :BAN00040: 40 0.754774 0.907254 0.00000000 :BAN00041: 41 0.839218 0.960705 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00842 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072349 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2042 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3112 0.1989 0.3784 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.232726 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1762 0.0268 2.1247 4.3081 0.0000 1.2810 1.2644 1.1818 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.123161 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803599 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.312096 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000011 :SUM : SUM OF EIGENVALUES = -77.428742384 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1796920721 = 26.180047723 sum_i Sigma_oo(i)*n(i)/2= 81.9576989433 *n/2= 81.9057363321 :EORB -0.694715753432 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326128177 Ry :2S 001: 2S -431.308913706 Ry :2PP001: 2P* -406.201548346 Ry :2P 001: 2P -378.143627427 Ry :3S 001: 3S -90.233298679 Ry :3PP001: 3P* -79.700445102 Ry :3P 001: 3P -74.277016694 Ry :3DD001: 3D* -55.807621758 Ry :3D 001: 3D -54.651614483 Ry :4S 001: 4S -16.878572161 Ry :4PP001: 4P* -13.050480495 Ry :4P 001: 4P -11.920324910 Ry :4DD001: 4D* -5.670585446 Ry :4D 001: 4D -5.478518987 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280447077 Ry :2S 002: 2S -59.205063707 Ry :2PP002: 2P* -50.907234039 Ry :2P 002: 2P -49.989814814 Ry :3S 002: 3S -5.873756830 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.406 0.000 0.000 -453.406 :1S 003: 1S -860.107265471 Ry :2S 003: 2S -108.239915242 Ry :2PP003: 2P* -96.596445669 Ry :2P 003: 2P -93.909163913 Ry :3S 003: 3S -12.997111791 Ry :3PP003: 3P* -9.086083379 Ry :3P 003: 3P -8.717042317 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905331 0.000000 485343.552402 485746.457733 :RTO002: 2 6.068095 0.000000 15302.947883 15309.015978 :RTO003: 3 40.994824 0.000000 36570.167492 36611.162316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345845 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99419 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351000 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024136 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005427 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003475 :DIS : CHARGE DISTANCE ( 0.0005427 for atom 2 spin 1) 0.0003885 :BIG check (qbig,qrms,qtot) 0.181D-03 0.293D-03 0.388D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66619 DISTAN 0.0000824 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001916 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9994 Expected 0.0285 Next 0.0284 All 1.0023 :INFO : Bounds 0.521D-01 0.200D+00 0.352D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.091 RED 0.999 PRED 0.028 NEXT 0.028 :INFO : DMIXM and Projections 0.521D-01 0.284D-01 :DIRP : |BROYD|= 0.168D-05 |PRATT|= 0.922D-04 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.292D-05 |PRATT|= 0.464D-03 ANGLE= 66.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552333 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350999 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.978811 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.387 0.000 0.000 121.387 partial forces TOTAL FORCE 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 0.000 121.387 partial forces TOTAL FORCE WITH 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 121.387000000 partial forces ------- Ba122.scf0 -------- --------- :ITE731:731. 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 = 0.17794E+00 :EFG001: EFG = -8.27485 *10**21 V / m**2 V20 TOT/SRF= -7.16623 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13743 0.00000 0.00000 4.13743 0.00000 0.00000 0.00000 4.13743 0.00000 0.00000 4.13743 0.00000 0.00000 0.00000 -8.27485 0.00000 0.00000 -8.27485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.99024 *10**21 V / m**2 V20 TOT/SRF= 0.85757 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49512 0.00000 0.00000 -0.49512 0.00000 0.00000 0.00000 -0.49512 0.00000 0.00000 -0.49512 0.00000 0.00000 0.00000 0.99024 0.00000 0.00000 0.99024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32110 *10**21 V / m**2 V20 TOT/SRF= -0.27808 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16055 0.00000 0.00000 0.16055 0.00000 0.00000 0.00000 0.16055 0.00000 0.00000 0.16055 0.00000 0.00000 0.00000 -0.32110 0.00000 0.00000 -0.32110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.793 0.000 0.000 574.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115718E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115718E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038822E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038822E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861638E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861638E-03 :DEN : DENSITY INTEGRALS = -12241.297617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77985 -0.77985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51991 -0.77985 -0.74006 v5,v5c,v5x -1.51991 -0.77985 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76243 v5,v5c,v5x -1.84195 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846622 -3.3846622 -3.3796591 -3.3796591 -3.3762469 :EIG00006: -3.3751648 -2.0034167 -2.0034006 -2.0034006 -2.0033907 :EIG00011: -2.0033907 -2.0033541 -2.0025243 -2.0024610 -2.0023974 :EIG00016: -2.0023135 -1.4609840 -0.4018964 -0.3579310 -0.3579310 :EIG00021: -0.3150764 -0.1766908 0.1965252 0.2982263 0.3117512 :EIG00026: 0.3117512 0.3519419 0.3781528 0.3781528 0.4543726 :EIG00031: 0.4584042 0.4971682 0.5176372 0.5176372 0.5410693 :EIG00036: 0.6198590 0.7191206 0.7257786 0.7257786 0.7897326 :EIG00041: 0.8521850 0.8796809 0.9022615 0.9595724 0.9595724 :EIG00046: 0.9782458 1.1288698 1.1330218 1.1330218 1.1675093 :EIG00051: 1.1894915 1.1950520 1.1958836 1.1958836 1.2329110 :EIG00056: 1.2329110 1.2870288 1.4078116 1.4078116 1.4771428 :EIG00061: 1.5350400 1.5642078 1.5783553 1.5903881 1.5903881 :EIG00066: 1.6492288 1.8969326 1.9007248 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303479 0.344910 2.00000000 :BAN00027: 27 0.318777 0.361845 2.00000000 :BAN00028: 28 0.335085 0.394393 2.00000000 :BAN00029: 29 0.367870 0.420275 2.00000000 :BAN00030: 30 0.402626 0.457634 2.00000000 :BAN00031: 31 0.412014 0.497263 2.00000000 :BAN00032: 32 0.425969 0.502788 2.00000000 :BAN00033: 33 0.449927 0.531599 1.94039587 :BAN00034: 34 0.462505 0.532347 1.86429961 :BAN00035: 35 0.479435 0.606022 0.12721608 :BAN00036: 36 0.486265 0.632984 0.06809480 :BAN00037: 37 0.561405 0.719121 0.00000000 :BAN00038: 38 0.568739 0.725779 0.00000000 :BAN00039: 39 0.688429 0.842992 0.00000000 :BAN00040: 40 0.754774 0.907254 0.00000000 :BAN00041: 41 0.839218 0.960705 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00842 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2042 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3112 0.1989 0.3784 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.232738 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1762 0.0268 2.1247 4.3081 0.0000 1.2810 1.2644 1.1818 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.123142 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803598 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.312082 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428749476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1796920721 = 26.180047723 sum_i Sigma_oo(i)*n(i)/2= 81.9576989433 *n/2= 81.9057363321 :EORB -0.694715753432 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326128341 Ry :2S 001: 2S -431.308913849 Ry :2PP001: 2P* -406.201548494 Ry :2P 001: 2P -378.143627573 Ry :3S 001: 3S -90.233298778 Ry :3PP001: 3P* -79.700445203 Ry :3P 001: 3P -74.277016793 Ry :3DD001: 3D* -55.807621863 Ry :3D 001: 3D -54.651614587 Ry :4S 001: 4S -16.878572209 Ry :4PP001: 4P* -13.050480541 Ry :4P 001: 4P -11.920324954 Ry :4DD001: 4D* -5.670585485 Ry :4D 001: 4D -5.478519025 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280447154 Ry :2S 002: 2S -59.205063776 Ry :2PP002: 2P* -50.907234110 Ry :2P 002: 2P -49.989814885 Ry :3S 002: 3S -5.873756877 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.407 0.000 0.000 -453.407 :1S 003: 1S -860.107265185 Ry :2S 003: 2S -108.239914993 Ry :2PP003: 2P* -96.596445413 Ry :2P 003: 2P -93.909163657 Ry :3S 003: 3S -12.997111639 Ry :3PP003: 3P* -9.086083227 Ry :3P 003: 3P -8.717042167 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905327 0.000000 485343.552414 485746.457741 :RTO002: 2 6.068095 0.000000 15302.947883 15309.015977 :RTO003: 3 40.994821 0.000000 36570.167487 36611.162307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345781 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552333 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350999 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003468 :DIS : CHARGE DISTANCE ( 0.0005439 for atom 2 spin 1) 0.0003886 :BIG check (qbig,qrms,qtot) 0.181D-03 0.293D-03 0.389D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66620 DISTAN 0.0000828 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001916 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 1.0023 Expected 0.0284 Next 0.0257 All 1.0002 :INFO : Bounds 0.520D-01 0.200D+00 0.388D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.110 RED 1.002 PRED 0.028 NEXT 0.026 :INFO : DMIXM and Projections 0.520D-01 0.257D-01 :DIRP : |BROYD|= 0.144D-04 |PRATT|= 0.930D-04 ANGLE= 62.3 DEGREES :DIRB : |BROYD|= 0.544D-04 |PRATT|= 0.464D-03 ANGLE= 38.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350986 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.978821 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.386 0.000 0.000 121.386 partial forces TOTAL FORCE 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 0.000 121.386 partial forces TOTAL FORCE WITH 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 121.386000000 partial forces ------- Ba122.scf0 -------- --------- :ITE732:732. 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 = 0.17794E+00 :EFG001: EFG = -8.27472 *10**21 V / m**2 V20 TOT/SRF= -7.16612 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13736 0.00000 0.00000 4.13736 0.00000 0.00000 0.00000 4.13736 0.00000 0.00000 4.13736 0.00000 0.00000 0.00000 -8.27472 0.00000 0.00000 -8.27472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.99050 *10**21 V / m**2 V20 TOT/SRF= 0.85780 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49525 0.00000 0.00000 -0.49525 0.00000 0.00000 0.00000 -0.49525 0.00000 0.00000 -0.49525 0.00000 0.00000 0.00000 0.99050 0.00000 0.00000 0.99050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32130 *10**21 V / m**2 V20 TOT/SRF= -0.27825 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16065 0.00000 0.00000 0.16065 0.00000 0.00000 0.00000 0.16065 0.00000 0.00000 0.16065 0.00000 0.00000 0.00000 -0.32130 0.00000 0.00000 -0.32130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.836 0.000 0.000 574.836 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115690E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038831E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861594E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861594E-03 :DEN : DENSITY INTEGRALS = -12241.297665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77985 -0.77985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51991 -0.77985 -0.74006 v5,v5c,v5x -1.51991 -0.77985 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76243 v5,v5c,v5x -1.84195 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846624 -3.3846624 -3.3796593 -3.3796593 -3.3762478 :EIG00006: -3.3751657 -2.0034192 -2.0034031 -2.0034031 -2.0033931 :EIG00011: -2.0033931 -2.0033566 -2.0025268 -2.0024634 -2.0023998 :EIG00016: -2.0023160 -1.4609812 -0.4018946 -0.3579283 -0.3579283 :EIG00021: -0.3150777 -0.1766915 0.1965249 0.2982256 0.3117501 :EIG00026: 0.3117501 0.3519411 0.3781517 0.3781517 0.4543722 :EIG00031: 0.4584033 0.4971677 0.5176364 0.5176364 0.5410690 :EIG00036: 0.6198606 0.7191203 0.7257783 0.7257783 0.7897322 :EIG00041: 0.8521860 0.8796805 0.9022608 0.9595732 0.9595732 :EIG00046: 0.9782480 1.1288695 1.1330244 1.1330244 1.1675120 :EIG00051: 1.1894935 1.1950548 1.1958859 1.1958859 1.2329108 :EIG00056: 1.2329108 1.2870294 1.4078123 1.4078123 1.4771424 :EIG00061: 1.5350405 1.5642078 1.5783545 1.5903893 1.5903893 :EIG00066: 1.6492301 1.8969322 1.9007243 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303478 0.344910 2.00000000 :BAN00027: 27 0.318776 0.361844 2.00000000 :BAN00028: 28 0.335084 0.394392 2.00000000 :BAN00029: 29 0.367869 0.420274 2.00000000 :BAN00030: 30 0.402625 0.457633 2.00000000 :BAN00031: 31 0.412013 0.497263 2.00000000 :BAN00032: 32 0.425968 0.502788 2.00000000 :BAN00033: 33 0.449926 0.531598 1.94039568 :BAN00034: 34 0.462504 0.532346 1.86429790 :BAN00035: 35 0.479434 0.606022 0.12721368 :BAN00036: 36 0.486264 0.632984 0.06809274 :BAN00037: 37 0.561405 0.719120 0.00000000 :BAN00038: 38 0.568738 0.725778 0.00000000 :BAN00039: 39 0.688431 0.842993 0.00000000 :BAN00040: 40 0.754775 0.907255 0.00000000 :BAN00041: 41 0.839219 0.960706 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00842 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072343 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2042 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3112 0.1989 0.3784 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.232668 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1762 0.0268 2.1247 4.3081 0.0000 1.2810 1.2644 1.1818 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.122870 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803599 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.312085 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428806943 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1796920721 = 26.180047723 sum_i Sigma_oo(i)*n(i)/2= 81.9576989433 *n/2= 81.9057363321 :EORB -0.694715753432 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326122828 Ry :2S 001: 2S -431.308908637 Ry :2PP001: 2P* -406.201543217 Ry :2P 001: 2P -378.143622319 Ry :3S 001: 3S -90.233294131 Ry :3PP001: 3P* -79.700440528 Ry :3P 001: 3P -74.277012147 Ry :3DD001: 3D* -55.807617141 Ry :3D 001: 3D -54.651609875 Ry :4S 001: 4S -16.878568258 Ry :4PP001: 4P* -13.050476619 Ry :4P 001: 4P -11.920321071 Ry :4DD001: 4D* -5.670581693 Ry :4D 001: 4D -5.478515247 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280445777 Ry :2S 002: 2S -59.205062463 Ry :2PP002: 2P* -50.907232760 Ry :2P 002: 2P -49.989813539 Ry :3S 002: 3S -5.873757201 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.430 0.000 0.000 -453.430 :1S 003: 1S -860.107269827 Ry :2S 003: 2S -108.239919239 Ry :2PP003: 2P* -96.596449749 Ry :2P 003: 2P -93.909167982 Ry :3S 003: 3S -12.997114230 Ry :3PP003: 3P* -9.086085797 Ry :3P 003: 3P -8.717044703 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905134 0.000000 485343.552255 485746.457389 :RTO002: 2 6.068107 0.000000 15302.947849 15309.015956 :RTO003: 3 40.994849 0.000000 36570.167536 36611.162384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494701 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345837 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027910 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350986 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005359 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003469 :DIS : CHARGE DISTANCE ( 0.0005359 for atom 2 spin 1) 0.0003843 :BIG check (qbig,qrms,qtot) 0.179D-03 0.290D-03 0.384D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66620 DISTAN 0.0000824 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001902 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.9939 Expected 0.0257 Next 0.0261 All 0.9930 :INFO : Bounds 0.524D-01 0.200D+00 0.383D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.128 RED 0.994 PRED 0.026 NEXT 0.026 :INFO : DMIXM and Projections 0.524D-01 0.261D-01 :DIRP : |BROYD|= 0.459D-05 |PRATT|= 0.936D-04 ANGLE= 52.7 DEGREES :DIRB : |BROYD|= 0.163D-04 |PRATT|= 0.464D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350980 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.978822 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.406 0.000 0.000 121.406 partial forces TOTAL FORCE 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 0.000 121.406 partial forces TOTAL FORCE WITH 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 121.406000000 partial forces ------- Ba122.scf0 -------- --------- :ITE733:733. 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 = 0.17794E+00 :EFG001: EFG = -8.27465 *10**21 V / m**2 V20 TOT/SRF= -7.16606 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13733 0.00000 0.00000 4.13733 0.00000 0.00000 0.00000 4.13733 0.00000 0.00000 4.13733 0.00000 0.00000 0.00000 -8.27465 0.00000 0.00000 -8.27465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.99051 *10**21 V / m**2 V20 TOT/SRF= 0.85780 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49525 0.00000 0.00000 -0.49525 0.00000 0.00000 0.00000 -0.49525 0.00000 0.00000 -0.49525 0.00000 0.00000 0.00000 0.99051 0.00000 0.00000 0.99051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32134 *10**21 V / m**2 V20 TOT/SRF= -0.27829 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16067 0.00000 0.00000 0.16067 0.00000 0.00000 0.00000 0.16067 0.00000 0.00000 0.16067 0.00000 0.00000 0.00000 -0.32134 0.00000 0.00000 -0.32134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.847 0.000 0.000 574.847 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115683E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115683E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038824E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038824E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861582E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861582E-03 :DEN : DENSITY INTEGRALS = -12241.297679 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77985 -0.77985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51991 -0.77985 -0.74006 v5,v5c,v5x -1.51991 -0.77985 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76243 v5,v5c,v5x -1.84195 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846626 -3.3846626 -3.3796596 -3.3796596 -3.3762483 :EIG00006: -3.3751662 -2.0034195 -2.0034034 -2.0034034 -2.0033934 :EIG00011: -2.0033934 -2.0033569 -2.0025271 -2.0024637 -2.0024001 :EIG00016: -2.0023163 -1.4609805 -0.4018941 -0.3579277 -0.3579277 :EIG00021: -0.3150779 -0.1766916 0.1965248 0.2982254 0.3117498 :EIG00026: 0.3117498 0.3519408 0.3781515 0.3781515 0.4543720 :EIG00031: 0.4584029 0.4971675 0.5176361 0.5176361 0.5410688 :EIG00036: 0.6198609 0.7191203 0.7257782 0.7257782 0.7897321 :EIG00041: 0.8521862 0.8796804 0.9022606 0.9595734 0.9595734 :EIG00046: 0.9782485 1.1288694 1.1330250 1.1330250 1.1675127 :EIG00051: 1.1894939 1.1950554 1.1958864 1.1958864 1.2329108 :EIG00056: 1.2329108 1.2870296 1.4078125 1.4078125 1.4771423 :EIG00061: 1.5350407 1.5642078 1.5783543 1.5903895 1.5903895 :EIG00066: 1.6492304 1.8969321 1.9007242 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303478 0.344909 2.00000000 :BAN00027: 27 0.318776 0.361844 2.00000000 :BAN00028: 28 0.335084 0.394392 2.00000000 :BAN00029: 29 0.367869 0.420274 2.00000000 :BAN00030: 30 0.402624 0.457632 2.00000000 :BAN00031: 31 0.412013 0.497263 2.00000000 :BAN00032: 32 0.425968 0.502788 2.00000000 :BAN00033: 33 0.449925 0.531598 1.94039611 :BAN00034: 34 0.462503 0.532346 1.86429819 :BAN00035: 35 0.479433 0.606022 0.12721340 :BAN00036: 36 0.486264 0.632984 0.06809230 :BAN00037: 37 0.561404 0.719120 0.00000000 :BAN00038: 38 0.568738 0.725778 0.00000000 :BAN00039: 39 0.688431 0.842993 0.00000000 :BAN00040: 40 0.754775 0.907256 0.00000000 :BAN00041: 41 0.839219 0.960706 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00842 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2042 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3112 0.1989 0.3784 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.232649 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1762 0.0268 2.1247 4.3081 0.0000 1.2810 1.2644 1.1818 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.122781 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803599 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.312084 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428819405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1796920721 = 26.180047723 sum_i Sigma_oo(i)*n(i)/2= 81.9576989433 *n/2= 81.9057363321 :EORB -0.694715753432 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326121594 Ry :2S 001: 2S -431.308907478 Ry :2PP001: 2P* -406.201542042 Ry :2P 001: 2P -378.143621149 Ry :3S 001: 3S -90.233293115 Ry :3PP001: 3P* -79.700439506 Ry :3P 001: 3P -74.277011132 Ry :3DD001: 3D* -55.807616106 Ry :3D 001: 3D -54.651608843 Ry :4S 001: 4S -16.878567413 Ry :4PP001: 4P* -13.050475781 Ry :4P 001: 4P -11.920320242 Ry :4DD001: 4D* -5.670580883 Ry :4D 001: 4D -5.478514440 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280445787 Ry :2S 002: 2S -59.205062457 Ry :2PP002: 2P* -50.907232751 Ry :2P 002: 2P -49.989813531 Ry :3S 002: 3S -5.873757504 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.435 0.000 0.000 -453.435 :1S 003: 1S -860.107270518 Ry :2S 003: 2S -108.239919867 Ry :2PP003: 2P* -96.596450393 Ry :2P 003: 2P -93.909168624 Ry :3S 003: 3S -12.997114536 Ry :3PP003: 3P* -9.086086100 Ry :3P 003: 3P -8.717044999 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905092 0.000000 485343.552218 485746.457310 :RTO002: 2 6.068111 0.000000 15302.947842 15309.015953 :RTO003: 3 40.994851 0.000000 36570.167548 36611.162398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027905 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350980 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003460 :DIS : CHARGE DISTANCE ( 0.0005337 for atom 2 spin 1) 0.0003828 :BIG check (qbig,qrms,qtot) 0.178D-03 0.289D-03 0.383D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66620 DISTAN 0.0000822 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001898 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 0.9975 Expected 0.0261 Next 0.0214 All 0.9976 :INFO : Bounds 0.525D-01 0.200D+00 0.467D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.148 RED 0.997 PRED 0.026 NEXT 0.021 :INFO : DMIXM and Projections 0.525D-01 0.214D-01 :DIRP : |BROYD|= 0.820D-04 |PRATT|= 0.940D-04 ANGLE= 134.5 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.465D-03 ANGLE= 157.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552333 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.978823 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.412 0.000 0.000 121.412 partial forces TOTAL FORCE 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 0.000 121.412 partial forces TOTAL FORCE WITH 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 121.412000000 partial forces ------- Ba122.scf0 -------- --------- :ITE734:734. 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 = 0.17794E+00 :EFG001: EFG = -8.27553 *10**21 V / m**2 V20 TOT/SRF= -7.16682 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13777 0.00000 0.00000 4.13777 0.00000 0.00000 0.00000 4.13777 0.00000 0.00000 4.13777 0.00000 0.00000 0.00000 -8.27553 0.00000 0.00000 -8.27553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98984 *10**21 V / m**2 V20 TOT/SRF= 0.85722 -0.03016 V22 TOT/SRF= 0.00000 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 0.98984 0.00000 0.00000 0.98984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32070 *10**21 V / m**2 V20 TOT/SRF= -0.27773 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16035 0.00000 0.00000 0.16035 0.00000 0.00000 0.00000 0.16035 0.00000 0.00000 0.16035 0.00000 0.00000 0.00000 -0.32070 0.00000 0.00000 -0.32070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.821 0.000 0.000 574.821 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115724E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115724E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038841E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861809E-03 :DEN : DENSITY INTEGRALS = -12241.297256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77985 -0.77985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51991 -0.77985 -0.74006 v5,v5c,v5x -1.51991 -0.77985 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07952 -0.76243 v5,v5c,v5x -1.84195 -1.07952 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846636 -3.3846636 -3.3796606 -3.3796606 -3.3762439 :EIG00006: -3.3751618 -2.0034238 -2.0034077 -2.0034077 -2.0033978 :EIG00011: -2.0033978 -2.0033612 -2.0025314 -2.0024681 -2.0024045 :EIG00016: -2.0023206 -1.4609826 -0.4018962 -0.3579296 -0.3579296 :EIG00021: -0.3150788 -0.1766932 0.1965241 0.2982247 0.3117510 :EIG00026: 0.3117510 0.3519401 0.3781517 0.3781517 0.4543736 :EIG00031: 0.4584056 0.4971665 0.5176375 0.5176375 0.5410672 :EIG00036: 0.6198594 0.7191187 0.7257775 0.7257775 0.7897315 :EIG00041: 0.8521850 0.8796809 0.9022605 0.9595723 0.9595723 :EIG00046: 0.9782463 1.1288699 1.1330229 1.1330229 1.1675104 :EIG00051: 1.1894927 1.1950530 1.1958847 1.1958847 1.2329096 :EIG00056: 1.2329096 1.2870279 1.4078116 1.4078116 1.4771419 :EIG00061: 1.5350397 1.5642070 1.5783537 1.5903885 1.5903885 :EIG00066: 1.6492291 1.8969323 1.9007245 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303479 0.344909 2.00000000 :BAN00027: 27 0.318777 0.361843 2.00000000 :BAN00028: 28 0.335084 0.394394 2.00000000 :BAN00029: 29 0.367869 0.420274 2.00000000 :BAN00030: 30 0.402625 0.457635 2.00000000 :BAN00031: 31 0.412014 0.497262 2.00000000 :BAN00032: 32 0.425968 0.502787 2.00000000 :BAN00033: 33 0.449927 0.531599 1.94039289 :BAN00034: 34 0.462506 0.532347 1.86428944 :BAN00035: 35 0.479436 0.606021 0.12721441 :BAN00036: 36 0.486265 0.632983 0.06809758 :BAN00037: 37 0.561405 0.719119 0.00000000 :BAN00038: 38 0.568738 0.725777 0.00000000 :BAN00039: 39 0.688430 0.842992 0.00000000 :BAN00040: 40 0.754774 0.907254 0.00000000 :BAN00041: 41 0.839218 0.960704 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00842 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2042 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3112 0.1989 0.3784 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.232835 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1762 0.0268 2.1247 4.3081 0.0000 1.2810 1.2644 1.1818 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.124551 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803609 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.312091 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428907512 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1796920721 = 26.180047723 sum_i Sigma_oo(i)*n(i)/2= 81.9576989433 *n/2= 81.9057363321 :EORB -0.694715753432 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326125461 Ry :2S 001: 2S -431.308911042 Ry :2PP001: 2P* -406.201545673 Ry :2P 001: 2P -378.143624758 Ry :3S 001: 3S -90.233296113 Ry :3PP001: 3P* -79.700442531 Ry :3P 001: 3P -74.277014130 Ry :3DD001: 3D* -55.807619177 Ry :3D 001: 3D -54.651611904 Ry :4S 001: 4S -16.878569880 Ry :4PP001: 4P* -13.050478229 Ry :4P 001: 4P -11.920322663 Ry :4DD001: 4D* -5.670583251 Ry :4D 001: 4D -5.478516800 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280446986 Ry :2S 002: 2S -59.205064498 Ry :2PP002: 2P* -50.907234734 Ry :2P 002: 2P -49.989815517 Ry :3S 002: 3S -5.873756940 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.420 0.000 0.000 -453.420 :1S 003: 1S -860.107275592 Ry :2S 003: 2S -108.239924176 Ry :2PP003: 2P* -96.596454786 Ry :2P 003: 2P -93.909173006 Ry :3S 003: 3S -12.997119004 Ry :3PP003: 3P* -9.086090565 Ry :3P 003: 3P -8.717049469 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905186 0.000000 485343.552353 485746.457539 :RTO002: 2 6.068080 0.000000 15302.947895 15309.015974 :RTO003: 3 40.994923 0.000000 36570.167541 36611.162463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345666 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552333 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005552 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003631 :DIS : CHARGE DISTANCE ( 0.0005552 for atom 2 spin 1) 0.0003988 :BIG check (qbig,qrms,qtot) 0.185D-03 0.301D-03 0.399D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66617 DISTAN 0.0000862 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001971 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 1.0442 Expected 0.0214 Next 0.0188 All 1.0392 :INFO : Bounds 0.506D-01 0.200D+00 0.532D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.168 RED 1.044 PRED 0.021 NEXT 0.019 :INFO : DMIXM and Projections 0.506D-01 0.188D-01 :DIRP : |BROYD|= 0.949D-04 |PRATT|= 0.954D-04 ANGLE= 139.5 DEGREES :DIRB : |BROYD|= 0.347D-03 |PRATT|= 0.465D-03 ANGLE= 158.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.978818 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.401 0.000 0.000 121.401 partial forces TOTAL FORCE 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 0.000 121.401 partial forces TOTAL FORCE WITH 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 121.401000000 partial forces ------- Ba122.scf0 -------- --------- :ITE735:735. 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 = 0.17794E+00 :EFG001: EFG = -8.27633 *10**21 V / m**2 V20 TOT/SRF= -7.16751 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13817 0.00000 0.00000 4.13817 0.00000 0.00000 0.00000 4.13817 0.00000 0.00000 4.13817 0.00000 0.00000 0.00000 -8.27633 0.00000 0.00000 -8.27633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51056E+00 :EFG002: EFG = 0.98870 *10**21 V / m**2 V20 TOT/SRF= 0.85624 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49435 0.00000 0.00000 -0.49435 0.00000 0.00000 0.00000 -0.49435 0.00000 0.00000 -0.49435 0.00000 0.00000 0.00000 0.98870 0.00000 0.00000 0.98870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.31993 *10**21 V / m**2 V20 TOT/SRF= -0.27706 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15996 0.00000 0.00000 0.15996 0.00000 0.00000 0.00000 0.15996 0.00000 0.00000 0.15996 0.00000 0.00000 0.00000 -0.31993 0.00000 0.00000 -0.31993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.774 0.000 0.000 574.774 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115760E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115760E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038760E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038760E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862080E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862080E-03 :DEN : DENSITY INTEGRALS = -12241.296675 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77985 -0.77985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51991 -0.77985 -0.74006 v5,v5c,v5x -1.51991 -0.77985 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07952 -0.76243 v5,v5c,v5x -1.84195 -1.07952 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846657 -3.3846657 -3.3796627 -3.3796627 -3.3762395 :EIG00006: -3.3751574 -2.0034290 -2.0034130 -2.0034130 -2.0034031 :EIG00011: -2.0034031 -2.0033664 -2.0025366 -2.0024735 -2.0024097 :EIG00016: -2.0023260 -1.4609855 -0.4018988 -0.3579324 -0.3579324 :EIG00021: -0.3150798 -0.1766952 0.1965230 0.2982238 0.3117521 :EIG00026: 0.3117521 0.3519388 0.3781520 0.3781520 0.4543751 :EIG00031: 0.4584084 0.4971648 0.5176388 0.5176388 0.5410647 :EIG00036: 0.6198571 0.7191167 0.7257763 0.7257763 0.7897307 :EIG00041: 0.8521832 0.8796815 0.9022603 0.9595708 0.9595708 :EIG00046: 0.9782433 1.1288705 1.1330199 1.1330199 1.1675074 :EIG00051: 1.1894910 1.1950497 1.1958823 1.1958823 1.2329082 :EIG00056: 1.2329082 1.2870256 1.4078104 1.4078104 1.4771414 :EIG00061: 1.5350385 1.5642061 1.5783529 1.5903869 1.5903869 :EIG00066: 1.6492272 1.8969327 1.9007249 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303480 0.344908 2.00000000 :BAN00027: 27 0.318777 0.361842 2.00000000 :BAN00028: 28 0.335084 0.394396 2.00000000 :BAN00029: 29 0.367869 0.420274 2.00000000 :BAN00030: 30 0.402626 0.457638 2.00000000 :BAN00031: 31 0.412016 0.497260 2.00000000 :BAN00032: 32 0.425968 0.502786 2.00000000 :BAN00033: 33 0.449928 0.531600 1.94039167 :BAN00034: 34 0.462508 0.532348 1.86428427 :BAN00035: 35 0.479438 0.606020 0.12721840 :BAN00036: 36 0.486265 0.632981 0.06810566 :BAN00037: 37 0.561404 0.719117 0.00000000 :BAN00038: 38 0.568737 0.725776 0.00000000 :BAN00039: 39 0.688428 0.842992 0.00000000 :BAN00040: 40 0.754772 0.907252 0.00000000 :BAN00041: 41 0.839215 0.960702 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00842 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072351 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2042 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3112 0.1989 0.3784 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.233200 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1762 0.0268 2.1247 4.3081 0.0000 1.2810 1.2644 1.1818 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3692 0.3153 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.126608 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803619 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.312023 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000001 :SUM : SUM OF EIGENVALUES = -77.429029752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1796920721 = 26.180047723 sum_i Sigma_oo(i)*n(i)/2= 81.9576989433 *n/2= 81.9057363321 :EORB -0.694715753432 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326129794 Ry :2S 001: 2S -431.308915161 Ry :2PP001: 2P* -406.201549840 Ry :2P 001: 2P -378.143628909 Ry :3S 001: 3S -90.233299836 Ry :3PP001: 3P* -79.700446273 Ry :3P 001: 3P -74.277017854 Ry :3DD001: 3D* -55.807622952 Ry :3D 001: 3D -54.651615672 Ry :4S 001: 4S -16.878573232 Ry :4PP001: 4P* -13.050481564 Ry :4P 001: 4P -11.920325977 Ry :4DD001: 4D* -5.670586518 Ry :4D 001: 4D -5.478520060 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280450218 Ry :2S 002: 2S -59.205068575 Ry :2PP002: 2P* -50.907238775 Ry :2P 002: 2P -49.989819560 Ry :3S 002: 3S -5.873757128 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.392 0.000 0.000 -453.392 :1S 003: 1S -860.107282038 Ry :2S 003: 2S -108.239929665 Ry :2PP003: 2P* -96.596460390 Ry :2P 003: 2P -93.909178594 Ry :3S 003: 3S -12.997124427 Ry :3PP003: 3P* -9.086095985 Ry :3P 003: 3P -8.717054889 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905308 0.000000 485343.552453 485746.457760 :RTO002: 2 6.068047 0.000000 15302.947975 15309.016022 :RTO003: 3 40.995007 0.000000 36570.167550 36611.162557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699563 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345497 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028110 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99418 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023950 :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 = 0.0005816 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003823 :DIS : CHARGE DISTANCE ( 0.0005816 for atom 2 spin 1) 0.0004177 :BIG check (qbig,qrms,qtot) 0.194D-03 0.315D-03 0.418D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66612 DISTAN 0.0000909 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002061 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 1.0503 Expected 0.0188 Next 0.1505 All 1.0461 :INFO : Bounds 0.483D-01 0.200D+00 0.664D+00 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.476 RED 1.050 PRED 0.019 NEXT 0.150 :INFO : DMIXM and Projections 0.483D-01 0.150D+00 :DIRP : |BROYD|= 0.221D-02 |PRATT|= 0.103D-03 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.771D-02 |PRATT|= 0.466D-03 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348987 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026189 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.978808 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.382 0.000 0.000 121.382 partial forces TOTAL FORCE 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 0.000 121.382 partial forces TOTAL FORCE WITH 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 121.382000000 partial forces ------- Ba122.scf0 -------- --------- :ITE736:736. 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 = 0.17801E+00 :EFG001: EFG = -8.25972 *10**21 V / m**2 V20 TOT/SRF= -7.15312 -0.04182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12986 0.00000 0.00000 4.12986 0.00000 0.00000 0.00000 4.12986 0.00000 0.00000 4.12986 0.00000 0.00000 0.00000 -8.25972 0.00000 0.00000 -8.25972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.01525 *10**21 V / m**2 V20 TOT/SRF= 0.87924 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50763 0.00000 0.00000 -0.50763 0.00000 0.00000 0.00000 -0.50763 0.00000 0.00000 -0.50763 0.00000 0.00000 0.00000 1.01525 0.00000 0.00000 1.01525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.33681 *10**21 V / m**2 V20 TOT/SRF= -0.29169 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16841 0.00000 0.00000 0.16841 0.00000 0.00000 0.00000 0.16841 0.00000 0.00000 0.16841 0.00000 0.00000 0.00000 -0.33681 0.00000 0.00000 -0.33681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.049 0.000 0.000 576.049 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115009E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115009E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040942E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040942E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856131E-03 :DEN : DENSITY INTEGRALS = -12241.309429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77981 -0.77981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51987 -0.77981 -0.74006 v5,v5c,v5x -1.51987 -0.77981 -0.74006 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846280 -3.3846280 -3.3796245 -3.3796245 -3.3763450 :EIG00006: -3.3752629 -2.0033242 -2.0033049 -2.0033049 -2.0032949 :EIG00011: -2.0032949 -2.0032616 -2.0024308 -2.0023640 -2.0023039 :EIG00016: -2.0022166 -1.4609084 -0.4018314 -0.3578577 -0.3578577 :EIG00021: -0.3150647 -0.1766559 0.1965444 0.2982391 0.3117189 :EIG00026: 0.3117189 0.3519576 0.3781399 0.3781399 0.4543390 :EIG00031: 0.4583399 0.4971943 0.5176033 0.5176033 0.5411123 :EIG00036: 0.6199148 0.7191595 0.7257989 0.7257989 0.7897458 :EIG00041: 0.8522268 0.8796663 0.9022592 0.9596070 0.9596070 :EIG00046: 0.9783205 1.1288571 1.1330978 1.1330978 1.1675877 :EIG00051: 1.1895383 1.1951350 1.1959448 1.1959448 1.2329378 :EIG00056: 1.2329378 1.2870796 1.4078399 1.4078399 1.4771514 :EIG00061: 1.5350675 1.5642261 1.5783651 1.5904268 1.5904268 :EIG00066: 1.6492734 1.8969228 1.9007137 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303450 0.344920 2.00000000 :BAN00027: 27 0.318760 0.361859 2.00000000 :BAN00028: 28 0.335072 0.394345 2.00000000 :BAN00029: 29 0.367863 0.420270 2.00000000 :BAN00030: 30 0.402605 0.457572 2.00000000 :BAN00031: 31 0.411968 0.497290 2.00000000 :BAN00032: 32 0.425963 0.502815 2.00000000 :BAN00033: 33 0.449901 0.531566 1.94045079 :BAN00034: 34 0.462457 0.532314 1.86445055 :BAN00035: 35 0.479382 0.606046 0.12715435 :BAN00036: 36 0.486251 0.633017 0.06794431 :BAN00037: 37 0.561405 0.719159 0.00000000 :BAN00038: 38 0.568743 0.725799 0.00000000 :BAN00039: 39 0.688478 0.843003 0.00000000 :BAN00040: 40 0.754823 0.907307 0.00000000 :BAN00041: 41 0.839270 0.960751 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3784 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.228290 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035937 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1766 0.0268 2.1247 4.3082 0.0000 1.2814 1.2640 1.1815 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3693 0.3153 6.1003 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.079735 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803386 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5724 0.3162 0.0572 0.4211 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.311555 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426586694 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1796920721 = 26.180047723 sum_i Sigma_oo(i)*n(i)/2= 81.9576989433 *n/2= 81.9057363321 :EORB -0.694715753432 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326015765 Ry :2S 001: 2S -431.308805928 Ry :2PP001: 2P* -406.201439551 Ry :2P 001: 2P -378.143518975 Ry :3S 001: 3S -90.233199547 Ry :3PP001: 3P* -79.700345561 Ry :3P 001: 3P -74.276917567 Ry :3DD001: 3D* -55.807521504 Ry :3D 001: 3D -54.651514377 Ry :4S 001: 4S -16.878482204 Ry :4PP001: 4P* -13.050390985 Ry :4P 001: 4P -11.920235952 Ry :4DD001: 4D* -5.670497781 Ry :4D 001: 4D -5.478431512 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280382365 Ry :2S 002: 2S -59.204983035 Ry :2PP002: 2P* -50.907153852 Ry :2P 002: 2P -49.989734614 Ry :3S 002: 3S -5.873760359 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.144 0.000 0.000 -454.144 :1S 003: 1S -860.107154578 Ry :2S 003: 2S -108.239821697 Ry :2PP003: 2P* -96.596350192 Ry :2P 003: 2P -93.909068689 Ry :3S 003: 3S -12.997014367 Ry :3PP003: 3P* -9.085985956 Ry :3P 003: 3P -8.716944769 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901542 0.000000 485343.550078 485746.451620 :RTO002: 2 6.068960 0.000000 15302.946142 15309.015102 :RTO003: 3 40.993290 0.000000 36570.167429 36611.160718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698032 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350513 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025773 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348987 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026189 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000465 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000484 :DIS : CHARGE DISTANCE ( 0.0001210 for atom 2 spin 1) 0.0000770 :BIG check (qbig,qrms,qtot) 0.403D-04 0.601D-04 0.770D-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 15.66718 DISTAN 0.0000564 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000279 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 0.4488 Expected 0.1505 Next 0.9452 All 0.1770 :INFO : Bounds 0.966D-01 0.200D+00 0.106D+00 0.966D-01 :DIRM : MEMORY 8/8 RESCALE 3.785 RED 0.449 PRED 0.150 NEXT 0.945 :INFO : DMIXM and Projections 0.966D-01 0.945D+00 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.108D-03 ANGLE= 12.9 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.164D-03 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349168 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026087 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.978943 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.905 0.000 0.000 121.905 partial forces TOTAL FORCE 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 0.000 121.905 partial forces TOTAL FORCE WITH 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 121.905000000 partial forces ------- Ba122.scf0 -------- --------- :ITE737:737. 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 = 0.17801E+00 :EFG001: EFG = -8.26157 *10**21 V / m**2 V20 TOT/SRF= -7.15473 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13078 0.00000 0.00000 4.13078 0.00000 0.00000 0.00000 4.13078 0.00000 0.00000 4.13078 0.00000 0.00000 0.00000 -8.26157 0.00000 0.00000 -8.26157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.01531 *10**21 V / m**2 V20 TOT/SRF= 0.87928 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50765 0.00000 0.00000 -0.50765 0.00000 0.00000 0.00000 -0.50765 0.00000 0.00000 -0.50765 0.00000 0.00000 0.00000 1.01531 0.00000 0.00000 1.01531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.33475 *10**21 V / m**2 V20 TOT/SRF= -0.28991 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16738 0.00000 0.00000 0.16738 0.00000 0.00000 0.00000 0.16738 0.00000 0.00000 0.16738 0.00000 0.00000 0.00000 -0.33475 0.00000 0.00000 -0.33475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.202 0.000 0.000 576.202 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115227E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041148E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856542E-03 :DEN : DENSITY INTEGRALS = -12241.309716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51987 -0.77980 -0.74006 v5,v5c,v5x -1.51987 -0.77980 -0.74006 :VZERY:v0,v0c,v0x -1.84199 -1.07956 -0.76242 v5,v5c,v5x -1.84199 -1.07956 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846161 -3.3846161 -3.3796126 -3.3796126 -3.3763355 :EIG00006: -3.3752534 -2.0033312 -2.0033123 -2.0033123 -2.0033023 :EIG00011: -2.0033023 -2.0032685 -2.0024378 -2.0023716 -2.0023109 :EIG00016: -2.0022242 -1.4609071 -0.4018324 -0.3578561 -0.3578561 :EIG00021: -0.3150680 -0.1766593 0.1965440 0.2982424 0.3117222 :EIG00026: 0.3117222 0.3519655 0.3781405 0.3781405 0.4543443 :EIG00031: 0.4583466 0.4972046 0.5176083 0.5176083 0.5411229 :EIG00036: 0.6199158 0.7191589 0.7258006 0.7258006 0.7897435 :EIG00041: 0.8522272 0.8796672 0.9022610 0.9596066 0.9596066 :EIG00046: 0.9783211 1.1288568 1.1330992 1.1330992 1.1675885 :EIG00051: 1.1895397 1.1951351 1.1959453 1.1959453 1.2329366 :EIG00056: 1.2329366 1.2870791 1.4078397 1.4078397 1.4771497 :EIG00061: 1.5350669 1.5642244 1.5783658 1.5904276 1.5904276 :EIG00066: 1.6492740 1.8969205 1.9007124 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303453 0.344918 2.00000000 :BAN00027: 27 0.318763 0.361861 2.00000000 :BAN00028: 28 0.335075 0.394349 2.00000000 :BAN00029: 29 0.367865 0.420278 2.00000000 :BAN00030: 30 0.402609 0.457579 2.00000000 :BAN00031: 31 0.411973 0.497300 2.00000000 :BAN00032: 32 0.425968 0.502816 2.00000000 :BAN00033: 33 0.449909 0.531570 1.94044279 :BAN00034: 34 0.462465 0.532318 1.86445340 :BAN00035: 35 0.479390 0.606048 0.12715468 :BAN00036: 36 0.486258 0.633019 0.06794914 :BAN00037: 37 0.561413 0.719159 0.00000000 :BAN00038: 38 0.568751 0.725801 0.00000000 :BAN00039: 39 0.688479 0.843003 0.00000000 :BAN00040: 40 0.754824 0.907308 0.00000000 :BAN00041: 41 0.839271 0.960750 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3113 0.1989 0.3786 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.210902 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2791 1.2631 1.1825 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3153 6.1001 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.112797 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803455 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5725 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.335594 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426117652 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1877853492 = 26.1819302077 sum_i Sigma_oo(i)*n(i)/2= 81.9695996944 *n/2= 81.9429295357 :EORB -0.698993364094 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326015486 Ry :2S 001: 2S -431.308805037 Ry :2PP001: 2P* -406.201438785 Ry :2P 001: 2P -378.143518167 Ry :3S 001: 3S -90.233197793 Ry :3PP001: 3P* -79.700343845 Ry :3P 001: 3P -74.276915820 Ry :3DD001: 3D* -55.807519849 Ry :3D 001: 3D -54.651512709 Ry :4S 001: 4S -16.878480252 Ry :4PP001: 4P* -13.050389044 Ry :4P 001: 4P -11.920234019 Ry :4DD001: 4D* -5.670495879 Ry :4D 001: 4D -5.478429614 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280359501 Ry :2S 002: 2S -59.204963927 Ry :2PP002: 2P* -50.907134160 Ry :2P 002: 2P -49.989714975 Ry :3S 002: 3S -5.873748756 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.242 0.000 0.000 -454.242 :1S 003: 1S -860.107164892 Ry :2S 003: 2S -108.239829926 Ry :2PP003: 2P* -96.596358696 Ry :2P 003: 2P -93.909077157 Ry :3S 003: 3S -12.997021778 Ry :3PP003: 3P* -9.085993374 Ry :3P 003: 3P -8.716952184 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906506 0.000000 485343.550211 485746.456717 :RTO002: 2 6.068002 0.000000 15302.945971 15309.013973 :RTO003: 3 40.994601 0.000000 36570.167514 36611.162115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348450 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349168 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001133 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000320 :DIS : CHARGE DISTANCE ( 0.0001133 for atom 2 spin 1) 0.0000794 :BIG check (qbig,qrms,qtot) 0.378D-04 0.624D-04 0.794D-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 15.66705 DISTAN 0.0000883 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001617 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 4.2491 Expected 0.9452 Next 0.2113 All 4.4920 :INFO : Bounds 0.483D-01 0.200D+00 0.473D+00 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 3.745 RED 4.249 PRED 0.945 NEXT 0.211 :INFO : DMIXM and Projections 0.483D-01 0.211D+00 :DIRP : |BROYD|= 0.722D-04 |PRATT|= 0.840D-04 ANGLE= 100.2 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.366D-03 ANGLE= 85.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349095 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982811 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.960 0.000 0.000 121.960 partial forces TOTAL FORCE 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 0.000 121.960 partial forces TOTAL FORCE WITH 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 121.960000000 partial forces ------- Ba122.scf0 -------- --------- :ITE738:738. 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 = 0.17801E+00 :EFG001: EFG = -8.26091 *10**21 V / m**2 V20 TOT/SRF= -7.15416 -0.04182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13045 0.00000 0.00000 4.13045 0.00000 0.00000 0.00000 4.13045 0.00000 0.00000 4.13045 0.00000 0.00000 0.00000 -8.26091 0.00000 0.00000 -8.26091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.01551 *10**21 V / m**2 V20 TOT/SRF= 0.87945 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50775 0.00000 0.00000 -0.50775 0.00000 0.00000 0.00000 -0.50775 0.00000 0.00000 -0.50775 0.00000 0.00000 0.00000 1.01551 0.00000 0.00000 1.01551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.33601 *10**21 V / m**2 V20 TOT/SRF= -0.29100 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16801 0.00000 0.00000 0.16801 0.00000 0.00000 0.00000 0.16801 0.00000 0.00000 0.16801 0.00000 0.00000 0.00000 -0.33601 0.00000 0.00000 -0.33601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.111 0.000 0.000 576.111 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115107E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115107E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041145E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856315E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856315E-03 :DEN : DENSITY INTEGRALS = -12241.309468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77981 -0.77981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51987 -0.77981 -0.74006 v5,v5c,v5x -1.51987 -0.77981 -0.74006 :VZERY:v0,v0c,v0x -1.84199 -1.07956 -0.76242 v5,v5c,v5x -1.84199 -1.07956 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846229 -3.3846229 -3.3796194 -3.3796194 -3.3763390 :EIG00006: -3.3752569 -2.0033297 -2.0033104 -2.0033104 -2.0033004 :EIG00011: -2.0033004 -2.0032670 -2.0024363 -2.0023696 -2.0023094 :EIG00016: -2.0022221 -1.4609072 -0.4018316 -0.3578565 -0.3578565 :EIG00021: -0.3150670 -0.1766582 0.1965439 0.2982402 0.3117206 :EIG00026: 0.3117206 0.3519608 0.3781399 0.3781399 0.4543421 :EIG00031: 0.4583439 0.4971986 0.5176060 0.5176060 0.5411165 :EIG00036: 0.6199151 0.7191586 0.7257993 0.7257993 0.7897444 :EIG00041: 0.8522270 0.8796668 0.9022598 0.9596068 0.9596068 :EIG00046: 0.9783208 1.1288570 1.1330989 1.1330989 1.1675886 :EIG00051: 1.1895395 1.1951356 1.1959456 1.1959456 1.2329367 :EIG00056: 1.2329367 1.2870790 1.4078400 1.4078400 1.4771506 :EIG00061: 1.5350672 1.5642251 1.5783649 1.5904274 1.5904274 :EIG00066: 1.6492738 1.8969217 1.9007131 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303451 0.344918 2.00000000 :BAN00027: 27 0.318761 0.361859 2.00000000 :BAN00028: 28 0.335073 0.394347 2.00000000 :BAN00029: 29 0.367864 0.420273 2.00000000 :BAN00030: 30 0.402607 0.457576 2.00000000 :BAN00031: 31 0.411970 0.497294 2.00000000 :BAN00032: 32 0.425966 0.502816 2.00000000 :BAN00033: 33 0.449905 0.531568 1.94044648 :BAN00034: 34 0.462461 0.532316 1.86444941 :BAN00035: 35 0.479386 0.606047 0.12715523 :BAN00036: 36 0.486255 0.633018 0.06794888 :BAN00037: 37 0.561409 0.719159 0.00000000 :BAN00038: 38 0.568746 0.725799 0.00000000 :BAN00039: 39 0.688478 0.843003 0.00000000 :BAN00040: 40 0.754824 0.907308 0.00000000 :BAN00041: 41 0.839270 0.960750 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3113 0.1989 0.3786 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.210831 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035766 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2791 1.2631 1.1825 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3153 6.1001 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.113765 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803442 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5724 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.335414 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426199591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1877853492 = 26.1819302077 sum_i Sigma_oo(i)*n(i)/2= 81.9695996944 *n/2= 81.9429295357 :EORB -0.698993364094 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326015168 Ry :2S 001: 2S -431.308804920 Ry :2PP001: 2P* -406.201438633 Ry :2P 001: 2P -378.143518027 Ry :3S 001: 3S -90.233197844 Ry :3PP001: 3P* -79.700343889 Ry :3P 001: 3P -74.276915868 Ry :3DD001: 3D* -55.807519887 Ry :3D 001: 3D -54.651512749 Ry :4S 001: 4S -16.878480204 Ry :4PP001: 4P* -13.050388991 Ry :4P 001: 4P -11.920233958 Ry :4DD001: 4D* -5.670495814 Ry :4D 001: 4D -5.478429549 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280372441 Ry :2S 002: 2S -59.204974638 Ry :2PP002: 2P* -50.907145220 Ry :2P 002: 2P -49.989726004 Ry :3S 002: 3S -5.873754719 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.183 0.000 0.000 -454.183 :1S 003: 1S -860.107161841 Ry :2S 003: 2S -108.239827888 Ry :2PP003: 2P* -96.596356524 Ry :2P 003: 2P -93.909075002 Ry :3S 003: 3S -12.997020015 Ry :3PP003: 3P* -9.085991596 Ry :3P 003: 3P -8.716950402 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906443 0.000000 485343.550191 485746.456634 :RTO002: 2 6.068003 0.000000 15302.946079 15309.014082 :RTO003: 3 40.994555 0.000000 36570.167444 36611.161999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2492608 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348804 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349095 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026122 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001032 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001259 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000218 :DIS : CHARGE DISTANCE ( 0.0001259 for atom 2 spin 1) 0.0000797 :BIG check (qbig,qrms,qtot) 0.420D-04 0.658D-04 0.797D-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 15.66712 DISTAN 0.0000891 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001620 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 1.0052 Expected 0.2113 Next 0.1740 All 1.0022 :INFO : Bounds 0.482D-01 0.200D+00 0.575D+00 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 1.005 PRED 0.211 NEXT 0.174 :INFO : DMIXM and Projections 0.482D-01 0.174D+00 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.836D-04 ANGLE= 77.5 DEGREES :DIRB : |BROYD|= 0.198D-03 |PRATT|= 0.366D-03 ANGLE= 97.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697537 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349190 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982819 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.928 0.000 0.000 121.928 partial forces TOTAL FORCE 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 0.000 121.928 partial forces TOTAL FORCE WITH 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 121.928000000 partial forces ------- Ba122.scf0 -------- --------- :ITE739:739. 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 = 0.17801E+00 :EFG001: EFG = -8.26198 *10**21 V / m**2 V20 TOT/SRF= -7.15509 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13099 0.00000 0.00000 4.13099 0.00000 0.00000 0.00000 4.13099 0.00000 0.00000 4.13099 0.00000 0.00000 0.00000 -8.26198 0.00000 0.00000 -8.26198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.01489 *10**21 V / m**2 V20 TOT/SRF= 0.87892 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50745 0.00000 0.00000 -0.50745 0.00000 0.00000 0.00000 -0.50745 0.00000 0.00000 -0.50745 0.00000 0.00000 0.00000 1.01489 0.00000 0.00000 1.01489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.33354 *10**21 V / m**2 V20 TOT/SRF= -0.28885 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16677 0.00000 0.00000 0.16677 0.00000 0.00000 0.00000 0.16677 0.00000 0.00000 0.16677 0.00000 0.00000 0.00000 -0.33354 0.00000 0.00000 -0.33354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.285 0.000 0.000 576.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115352E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115352E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041112E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856718E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856718E-03 :DEN : DENSITY INTEGRALS = -12241.309845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51986 -0.77980 -0.74006 v5,v5c,v5x -1.51986 -0.77980 -0.74006 :VZERY:v0,v0c,v0x -1.84199 -1.07956 -0.76242 v5,v5c,v5x -1.84199 -1.07956 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846145 -3.3846145 -3.3796110 -3.3796110 -3.3763381 :EIG00006: -3.3752560 -2.0033287 -2.0033102 -2.0033102 -2.0033002 :EIG00011: -2.0033002 -2.0032660 -2.0024354 -2.0023697 -2.0023084 :EIG00016: -2.0022223 -1.4609076 -0.4018331 -0.3578561 -0.3578561 :EIG00021: -0.3150681 -0.1766593 0.1965439 0.2982429 0.3117216 :EIG00026: 0.3117216 0.3519668 0.3781403 0.3781403 0.4543432 :EIG00031: 0.4583452 0.4972062 0.5176077 0.5176077 0.5411247 :EIG00036: 0.6199166 0.7191593 0.7258007 0.7258007 0.7897431 :EIG00041: 0.8522271 0.8796665 0.9022608 0.9596064 0.9596064 :EIG00046: 0.9783215 1.1288563 1.1330989 1.1330989 1.1675880 :EIG00051: 1.1895390 1.1951342 1.1959445 1.1959445 1.2329367 :EIG00056: 1.2329367 1.2870794 1.4078392 1.4078392 1.4771490 :EIG00061: 1.5350664 1.5642241 1.5783661 1.5904272 1.5904272 :EIG00066: 1.6492738 1.8969194 1.9007115 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303452 0.344918 2.00000000 :BAN00027: 27 0.318762 0.361861 2.00000000 :BAN00028: 28 0.335075 0.394348 2.00000000 :BAN00029: 29 0.367865 0.420278 2.00000000 :BAN00030: 30 0.402609 0.457577 2.00000000 :BAN00031: 31 0.411972 0.497301 2.00000000 :BAN00032: 32 0.425968 0.502816 2.00000000 :BAN00033: 33 0.449909 0.531570 1.94044306 :BAN00034: 34 0.462464 0.532318 1.86445853 :BAN00035: 35 0.479389 0.606049 0.12715317 :BAN00036: 36 0.486258 0.633020 0.06794524 :BAN00037: 37 0.561413 0.719159 0.00000000 :BAN00038: 38 0.568751 0.725801 0.00000000 :BAN00039: 39 0.688480 0.843002 0.00000000 :BAN00040: 40 0.754824 0.907309 0.00000000 :BAN00041: 41 0.839271 0.960750 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3113 0.1989 0.3786 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.210974 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035734 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2791 1.2630 1.1825 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3153 6.1001 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.111465 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803452 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5725 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.335704 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426076520 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1877853492 = 26.1819302077 sum_i Sigma_oo(i)*n(i)/2= 81.9695996944 *n/2= 81.9429295357 :EORB -0.698993364094 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326017299 Ry :2S 001: 2S -431.308806577 Ry :2PP001: 2P* -406.201440375 Ry :2P 001: 2P -378.143519740 Ry :3S 001: 3S -90.233199042 Ry :3PP001: 3P* -79.700345108 Ry :3P 001: 3P -74.276917072 Ry :3DD001: 3D* -55.807521128 Ry :3D 001: 3D -54.651513984 Ry :4S 001: 4S -16.878481379 Ry :4PP001: 4P* -13.050390165 Ry :4P 001: 4P -11.920235133 Ry :4DD001: 4D* -5.670496958 Ry :4D 001: 4D -5.478430689 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280356412 Ry :2S 002: 2S -59.204962141 Ry :2PP002: 2P* -50.907132190 Ry :2P 002: 2P -49.989713022 Ry :3S 002: 3S -5.873748518 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.298 0.000 0.000 -454.298 :1S 003: 1S -860.107162031 Ry :2S 003: 2S -108.239826644 Ry :2PP003: 2P* -96.596355451 Ry :2P 003: 2P -93.909073907 Ry :3S 003: 3S -12.997019409 Ry :3PP003: 3P* -9.085991038 Ry :3P 003: 3P -8.716949878 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906561 0.000000 485343.550275 485746.456837 :RTO002: 2 6.068011 0.000000 15302.945937 15309.013948 :RTO003: 3 40.994581 0.000000 36570.167555 36611.162135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493020 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698824 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348479 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026438 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697537 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349190 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001119 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000296 :DIS : CHARGE DISTANCE ( 0.0001119 for atom 2 spin 1) 0.0000779 :BIG check (qbig,qrms,qtot) 0.373D-04 0.618D-04 0.779D-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 15.66700 DISTAN 0.0000877 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001622 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 0.9928 Expected 0.1740 Next 0.1555 All 1.0001 :INFO : Bounds 0.482D-01 0.200D+00 0.643D+00 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 3.671 RED 0.993 PRED 0.174 NEXT 0.155 :INFO : DMIXM and Projections 0.482D-01 0.155D+00 :DIRP : |BROYD|= 0.309D-03 |PRATT|= 0.815D-04 ANGLE= 82.9 DEGREES :DIRB : |BROYD|= 0.429D-03 |PRATT|= 0.366D-03 ANGLE= 103.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026036 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982813 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.987 0.000 0.000 121.987 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 0.000 121.987 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 121.987000000 partial forces ------- Ba122.scf0 -------- --------- :ITE740:740. 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 = 0.17801E+00 :EFG001: EFG = -8.26433 *10**21 V / m**2 V20 TOT/SRF= -7.15712 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13216 0.00000 0.00000 4.13216 0.00000 0.00000 0.00000 4.13216 0.00000 0.00000 4.13216 0.00000 0.00000 0.00000 -8.26433 0.00000 0.00000 -8.26433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.01177 *10**21 V / m**2 V20 TOT/SRF= 0.87622 -0.03015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50588 0.00000 0.00000 -0.50588 0.00000 0.00000 0.00000 -0.50588 0.00000 0.00000 -0.50588 0.00000 0.00000 0.00000 1.01177 0.00000 0.00000 1.01177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32776 *10**21 V / m**2 V20 TOT/SRF= -0.28385 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16388 0.00000 0.00000 0.16388 0.00000 0.00000 0.00000 0.16388 0.00000 0.00000 0.16388 0.00000 0.00000 0.00000 -0.32776 0.00000 0.00000 -0.32776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.574 0.000 0.000 576.574 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115913E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115913E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040858E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040858E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857667E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857667E-03 :DEN : DENSITY INTEGRALS = -12241.309796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51985 -0.77980 -0.74006 v5,v5c,v5x -1.51985 -0.77980 -0.74006 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846114 -3.3846114 -3.3796079 -3.3796079 -3.3763465 :EIG00006: -3.3752644 -2.0033217 -2.0033051 -2.0033051 -2.0032951 :EIG00011: -2.0032951 -2.0032590 -2.0024284 -2.0023654 -2.0023015 :EIG00016: -2.0022179 -1.4609127 -0.4018389 -0.3578592 -0.3578592 :EIG00021: -0.3150688 -0.1766606 0.1965427 0.2982437 0.3117198 :EIG00026: 0.3117198 0.3519700 0.3781393 0.3781393 0.4543394 :EIG00031: 0.4583406 0.4972101 0.5176052 0.5176052 0.5411287 :EIG00036: 0.6199176 0.7191590 0.7258001 0.7258001 0.7897411 :EIG00041: 0.8522249 0.8796639 0.9022594 0.9596039 0.9596039 :EIG00046: 0.9783196 1.1288549 1.1330947 1.1330947 1.1675828 :EIG00051: 1.1895342 1.1951275 1.1959387 1.1959387 1.2329363 :EIG00056: 1.2329363 1.2870784 1.4078355 1.4078355 1.4771456 :EIG00061: 1.5350635 1.5642224 1.5783663 1.5904236 1.5904236 :EIG00066: 1.6492708 1.8969153 1.9007081 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303450 0.344917 2.00000000 :BAN00027: 27 0.318762 0.361862 2.00000000 :BAN00028: 28 0.335075 0.394345 2.00000000 :BAN00029: 29 0.367865 0.420279 2.00000000 :BAN00030: 30 0.402608 0.457573 2.00000000 :BAN00031: 31 0.411969 0.497305 2.00000000 :BAN00032: 32 0.425967 0.502815 2.00000000 :BAN00033: 33 0.449908 0.531567 1.94044319 :BAN00034: 34 0.462460 0.532315 1.86447271 :BAN00035: 35 0.479386 0.606048 0.12714934 :BAN00036: 36 0.486258 0.633019 0.06793475 :BAN00037: 37 0.561413 0.719159 0.00000000 :BAN00038: 38 0.568752 0.725800 0.00000000 :BAN00039: 39 0.688479 0.842999 0.00000000 :BAN00040: 40 0.754823 0.907310 0.00000000 :BAN00041: 41 0.839271 0.960748 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3113 0.1989 0.3786 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.211464 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035738 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2791 1.2630 1.1825 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3153 6.1001 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.107894 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803447 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5725 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.336162 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426029279 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1877853492 = 26.1819302077 sum_i Sigma_oo(i)*n(i)/2= 81.9695996944 *n/2= 81.9429295357 :EORB -0.698993364094 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326029335 Ry :2S 001: 2S -431.308817313 Ry :2PP001: 2P* -406.201451352 Ry :2P 001: 2P -378.143530633 Ry :3S 001: 3S -90.233208269 Ry :3PP001: 3P* -79.700354404 Ry :3P 001: 3P -74.276926308 Ry :3DD001: 3D* -55.807530516 Ry :3D 001: 3D -54.651523350 Ry :4S 001: 4S -16.878489798 Ry :4PP001: 4P* -13.050398542 Ry :4P 001: 4P -11.920243461 Ry :4DD001: 4D* -5.670505097 Ry :4D 001: 4D -5.478438804 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280349709 Ry :2S 002: 2S -59.204961227 Ry :2PP002: 2P* -50.907130541 Ry :2P 002: 2P -49.989711437 Ry :3S 002: 3S -5.873749365 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.496 0.000 0.000 -454.496 :1S 003: 1S -860.107154593 Ry :2S 003: 2S -108.239816698 Ry :2PP003: 2P* -96.596345745 Ry :2P 003: 2P -93.909064172 Ry :3S 003: 3S -12.997013175 Ry :3PP003: 3P* -9.085984944 Ry :3P 003: 3P -8.716943910 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906929 0.000000 485343.550622 485746.457551 :RTO002: 2 6.068017 0.000000 15302.945894 15309.013911 :RTO003: 3 40.994548 0.000000 36570.167735 36611.162283 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493001 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348521 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026036 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001133 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000334 :DIS : CHARGE DISTANCE ( 0.0001294 for atom 2 spin 1) 0.0000878 :BIG check (qbig,qrms,qtot) 0.431D-04 0.697D-04 0.878D-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 15.66671 DISTAN 0.0000870 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001646 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 1.0035 Expected 0.1555 Next 0.1519 All 1.0141 :INFO : Bounds 0.475D-01 0.200D+00 0.659D+00 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 3.641 RED 1.003 PRED 0.155 NEXT 0.152 :INFO : DMIXM and Projections 0.475D-01 0.152D+00 :DIRP : |BROYD|= 0.173D-04 |PRATT|= 0.791D-04 ANGLE= 101.2 DEGREES :DIRB : |BROYD|= 0.284D-04 |PRATT|= 0.366D-03 ANGLE= 128.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697454 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982814 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.078 0.000 0.000 122.078 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 0.000 122.078 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 122.078000000 partial forces ------- Ba122.scf0 -------- --------- :ITE741:741. 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 = 0.17801E+00 :EFG001: EFG = -8.26448 *10**21 V / m**2 V20 TOT/SRF= -7.15725 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13224 0.00000 0.00000 4.13224 0.00000 0.00000 0.00000 4.13224 0.00000 0.00000 4.13224 0.00000 0.00000 0.00000 -8.26448 0.00000 0.00000 -8.26448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.01128 *10**21 V / m**2 V20 TOT/SRF= 0.87579 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50564 0.00000 0.00000 -0.50564 0.00000 0.00000 0.00000 -0.50564 0.00000 0.00000 -0.50564 0.00000 0.00000 0.00000 1.01128 0.00000 0.00000 1.01128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32744 *10**21 V / m**2 V20 TOT/SRF= -0.28358 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16372 0.00000 0.00000 0.16372 0.00000 0.00000 0.00000 0.16372 0.00000 0.00000 0.16372 0.00000 0.00000 0.00000 -0.32744 0.00000 0.00000 -0.32744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.578 0.000 0.000 576.578 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115955E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115955E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040839E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040839E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857701E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857701E-03 :DEN : DENSITY INTEGRALS = -12241.309766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51985 -0.77980 -0.74006 v5,v5c,v5x -1.51985 -0.77980 -0.74006 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846116 -3.3846116 -3.3796080 -3.3796080 -3.3763464 :EIG00006: -3.3752643 -2.0033217 -2.0033052 -2.0033052 -2.0032952 :EIG00011: -2.0032952 -2.0032590 -2.0024285 -2.0023655 -2.0023015 :EIG00016: -2.0022181 -1.4609131 -0.4018391 -0.3578595 -0.3578595 :EIG00021: -0.3150688 -0.1766606 0.1965427 0.2982436 0.3117198 :EIG00026: 0.3117198 0.3519699 0.3781394 0.3781394 0.4543395 :EIG00031: 0.4583407 0.4972100 0.5176052 0.5176052 0.5411286 :EIG00036: 0.6199176 0.7191589 0.7258001 0.7258001 0.7897411 :EIG00041: 0.8522248 0.8796640 0.9022593 0.9596038 0.9596038 :EIG00046: 0.9783193 1.1288550 1.1330944 1.1330944 1.1675825 :EIG00051: 1.1895340 1.1951272 1.1959384 1.1959384 1.2329363 :EIG00056: 1.2329363 1.2870783 1.4078354 1.4078354 1.4771455 :EIG00061: 1.5350634 1.5642224 1.5783664 1.5904234 1.5904234 :EIG00066: 1.6492707 1.8969153 1.9007080 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303450 0.344917 2.00000000 :BAN00027: 27 0.318762 0.361862 2.00000000 :BAN00028: 28 0.335075 0.394345 2.00000000 :BAN00029: 29 0.367865 0.420279 2.00000000 :BAN00030: 30 0.402608 0.457573 2.00000000 :BAN00031: 31 0.411969 0.497305 2.00000000 :BAN00032: 32 0.425967 0.502815 2.00000000 :BAN00033: 33 0.449908 0.531567 1.94044322 :BAN00034: 34 0.462460 0.532315 1.86447236 :BAN00035: 35 0.479386 0.606048 0.12714944 :BAN00036: 36 0.486258 0.633019 0.06793498 :BAN00037: 37 0.561413 0.719159 0.00000000 :BAN00038: 38 0.568752 0.725800 0.00000000 :BAN00039: 39 0.688479 0.842999 0.00000000 :BAN00040: 40 0.754823 0.907309 0.00000000 :BAN00041: 41 0.839271 0.960748 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3113 0.1989 0.3786 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.211487 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035738 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2791 1.2630 1.1825 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3153 6.1001 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.107970 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803446 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5725 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.336185 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426033837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1877853492 = 26.1819302077 sum_i Sigma_oo(i)*n(i)/2= 81.9695996944 *n/2= 81.9429295357 :EORB -0.698993364094 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326029509 Ry :2S 001: 2S -431.308817483 Ry :2PP001: 2P* -406.201451522 Ry :2P 001: 2P -378.143530803 Ry :3S 001: 3S -90.233208476 Ry :3PP001: 3P* -79.700354609 Ry :3P 001: 3P -74.276926516 Ry :3DD001: 3D* -55.807530716 Ry :3D 001: 3D -54.651523551 Ry :4S 001: 4S -16.878490107 Ry :4PP001: 4P* -13.050398855 Ry :4P 001: 4P -11.920243779 Ry :4DD001: 4D* -5.670505423 Ry :4D 001: 4D -5.478439131 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280349603 Ry :2S 002: 2S -59.204961319 Ry :2PP002: 2P* -50.907130609 Ry :2P 002: 2P -49.989711507 Ry :3S 002: 3S -5.873749435 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.501 0.000 0.000 -454.501 :1S 003: 1S -860.107155367 Ry :2S 003: 2S -108.239817190 Ry :2PP003: 2P* -96.596346284 Ry :2P 003: 2P -93.909064705 Ry :3S 003: 3S -12.997013264 Ry :3PP003: 3P* -9.085985034 Ry :3P 003: 3P -8.716943995 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906945 0.000000 485343.550606 485746.457551 :RTO002: 2 6.068016 0.000000 15302.945895 15309.013911 :RTO003: 3 40.994546 0.000000 36570.167766 36611.162312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493003 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698873 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697454 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000334 :DIS : CHARGE DISTANCE ( 0.0001308 for atom 2 spin 1) 0.0000885 :BIG check (qbig,qrms,qtot) 0.436D-04 0.703D-04 0.885D-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 15.66669 DISTAN 0.0000872 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001650 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 1.0023 Expected 0.1519 Next 0.1439 All 1.0024 :INFO : Bounds 0.474D-01 0.200D+00 0.695D+00 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 3.612 RED 1.002 PRED 0.152 NEXT 0.144 :INFO : DMIXM and Projections 0.474D-01 0.144D+00 :DIRP : |BROYD|= 0.210D-03 |PRATT|= 0.784D-04 ANGLE= 104.8 DEGREES :DIRB : |BROYD|= 0.392D-03 |PRATT|= 0.366D-03 ANGLE= 132.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349429 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982813 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.077 0.000 0.000 122.077 partial forces TOTAL FORCE 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 0.000 122.077 partial forces TOTAL FORCE WITH 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 122.077000000 partial forces ------- Ba122.scf0 -------- --------- :ITE742:742. 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 = 0.17801E+00 :EFG001: EFG = -8.26647 *10**21 V / m**2 V20 TOT/SRF= -7.15897 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13324 0.00000 0.00000 4.13324 0.00000 0.00000 0.00000 4.13324 0.00000 0.00000 4.13324 0.00000 0.00000 0.00000 -8.26647 0.00000 0.00000 -8.26647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.00422 *10**21 V / m**2 V20 TOT/SRF= 0.86968 -0.03017 V22 TOT/SRF= 0.00000 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 = 0.29695E+00 :EFG003: EFG = -0.32368 *10**21 V / m**2 V20 TOT/SRF= -0.28031 -0.00689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16184 0.00000 0.00000 0.16184 0.00000 0.00000 0.00000 0.16184 0.00000 0.00000 0.16184 0.00000 0.00000 0.00000 -0.32368 0.00000 0.00000 -0.32368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.581 0.000 0.000 576.581 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116487E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116487E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040591E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858045E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858045E-03 :DEN : DENSITY INTEGRALS = -12241.309321 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51985 -0.77980 -0.74006 v5,v5c,v5x -1.51985 -0.77980 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76242 v5,v5c,v5x -1.84198 -1.07956 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846138 -3.3846138 -3.3796102 -3.3796102 -3.3763424 :EIG00006: -3.3752603 -2.0033236 -2.0033086 -2.0033086 -2.0032986 :EIG00011: -2.0032986 -2.0032609 -2.0024305 -2.0023694 -2.0023035 :EIG00016: -2.0022220 -1.4609170 -0.4018414 -0.3578636 -0.3578636 :EIG00021: -0.3150680 -0.1766605 0.1965416 0.2982419 0.3117214 :EIG00026: 0.3117214 0.3519682 0.3781408 0.3781408 0.4543412 :EIG00031: 0.4583440 0.4972074 0.5176062 0.5176062 0.5411260 :EIG00036: 0.6199166 0.7191575 0.7258007 0.7258007 0.7897410 :EIG00041: 0.8522236 0.8796652 0.9022585 0.9596021 0.9596021 :EIG00046: 0.9783152 1.1288568 1.1330906 1.1330906 1.1675794 :EIG00051: 1.1895317 1.1951240 1.1959355 1.1959355 1.2329362 :EIG00056: 1.2329362 1.2870762 1.4078334 1.4078334 1.4771451 :EIG00061: 1.5350622 1.5642230 1.5783668 1.5904213 1.5904213 :EIG00066: 1.6492695 1.8969157 1.9007068 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303452 0.344918 2.00000000 :BAN00027: 27 0.318763 0.361862 2.00000000 :BAN00028: 28 0.335076 0.394346 2.00000000 :BAN00029: 29 0.367866 0.420279 2.00000000 :BAN00030: 30 0.402608 0.457576 2.00000000 :BAN00031: 31 0.411970 0.497303 2.00000000 :BAN00032: 32 0.425967 0.502814 2.00000000 :BAN00033: 33 0.449909 0.531568 1.94044312 :BAN00034: 34 0.462462 0.532316 1.86446344 :BAN00035: 35 0.479387 0.606048 0.12715204 :BAN00036: 36 0.486258 0.633019 0.06794141 :BAN00037: 37 0.561413 0.719157 0.00000000 :BAN00038: 38 0.568751 0.725801 0.00000000 :BAN00039: 39 0.688478 0.842998 0.00000000 :BAN00040: 40 0.754821 0.907308 0.00000000 :BAN00041: 41 0.839269 0.960746 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3113 0.1989 0.3786 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.211749 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2791 1.2630 1.1825 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3153 6.1001 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.110020 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803445 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5725 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.336457 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426111591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1877853492 = 26.1819302077 sum_i Sigma_oo(i)*n(i)/2= 81.9695996944 *n/2= 81.9429295357 :EORB -0.698993364094 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326029702 Ry :2S 001: 2S -431.308817886 Ry :2PP001: 2P* -406.201451863 Ry :2P 001: 2P -378.143531165 Ry :3S 001: 3S -90.233209758 Ry :3PP001: 3P* -79.700355846 Ry :3P 001: 3P -74.276927808 Ry :3DD001: 3D* -55.807531860 Ry :3D 001: 3D -54.651524712 Ry :4S 001: 4S -16.878493164 Ry :4PP001: 4P* -13.050401985 Ry :4P 001: 4P -11.920247005 Ry :4DD001: 4D* -5.670508817 Ry :4D 001: 4D -5.478442552 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280348448 Ry :2S 002: 2S -59.204962158 Ry :2PP002: 2P* -50.907131203 Ry :2P 002: 2P -49.989712122 Ry :3S 002: 3S -5.873749761 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.530 0.000 0.000 -454.530 :1S 003: 1S -860.107169294 Ry :2S 003: 2S -108.239827280 Ry :2PP003: 2P* -96.596357046 Ry :2P 003: 2P -93.909075379 Ry :3S 003: 3S -12.997016410 Ry :3PP003: 3P* -9.085988171 Ry :3P 003: 3P -8.716947027 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.907121 0.000000 485343.550304 485746.457425 :RTO002: 2 6.068001 0.000000 15302.945913 15309.013914 :RTO003: 3 40.994536 0.000000 36570.168208 36611.162744 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698941 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348462 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026365 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349429 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000364 :DIS : CHARGE DISTANCE ( 0.0001480 for atom 2 spin 1) 0.0000986 :BIG check (qbig,qrms,qtot) 0.493D-04 0.786D-04 0.986D-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 15.66653 DISTAN 0.0000910 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001711 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 1.0402 Expected 0.1439 Next 0.1391 All 1.0371 :INFO : Bounds 0.457D-01 0.200D+00 0.719D+00 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 3.582 RED 1.040 PRED 0.144 NEXT 0.139 :INFO : DMIXM and Projections 0.457D-01 0.139D+00 :DIRP : |BROYD|= 0.762D-05 |PRATT|= 0.783D-04 ANGLE= 102.7 DEGREES :DIRB : |BROYD|= 0.178D-04 |PRATT|= 0.366D-03 ANGLE= 142.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349424 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982812 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.051 0.000 0.000 122.051 partial forces TOTAL FORCE 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 0.000 122.051 partial forces TOTAL FORCE WITH 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 122.051000000 partial forces ------- Ba122.scf0 -------- --------- :ITE743:743. 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 = 0.17801E+00 :EFG001: EFG = -8.26638 *10**21 V / m**2 V20 TOT/SRF= -7.15889 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13319 0.00000 0.00000 4.13319 0.00000 0.00000 0.00000 4.13319 0.00000 0.00000 4.13319 0.00000 0.00000 0.00000 -8.26638 0.00000 0.00000 -8.26638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.00422 *10**21 V / m**2 V20 TOT/SRF= 0.86968 -0.03017 V22 TOT/SRF= 0.00000 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 = 0.29695E+00 :EFG003: EFG = -0.32376 *10**21 V / m**2 V20 TOT/SRF= -0.28038 -0.00689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16188 0.00000 0.00000 0.16188 0.00000 0.00000 0.00000 0.16188 0.00000 0.00000 0.16188 0.00000 0.00000 0.00000 -0.32376 0.00000 0.00000 -0.32376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.572 0.000 0.000 576.572 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116474E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116474E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040562E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040562E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858032E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858032E-03 :DEN : DENSITY INTEGRALS = -12241.309332 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51985 -0.77980 -0.74006 v5,v5c,v5x -1.51985 -0.77980 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76242 v5,v5c,v5x -1.84198 -1.07956 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846138 -3.3846138 -3.3796103 -3.3796103 -3.3763424 :EIG00006: -3.3752603 -2.0033234 -2.0033084 -2.0033084 -2.0032984 :EIG00011: -2.0032984 -2.0032607 -2.0024303 -2.0023692 -2.0023034 :EIG00016: -2.0022217 -1.4609171 -0.4018414 -0.3578637 -0.3578637 :EIG00021: -0.3150679 -0.1766604 0.1965417 0.2982420 0.3117215 :EIG00026: 0.3117215 0.3519683 0.3781409 0.3781409 0.4543412 :EIG00031: 0.4583440 0.4972074 0.5176063 0.5176063 0.5411260 :EIG00036: 0.6199165 0.7191575 0.7258007 0.7258007 0.7897411 :EIG00041: 0.8522236 0.8796652 0.9022586 0.9596022 0.9596022 :EIG00046: 0.9783150 1.1288568 1.1330904 1.1330904 1.1675793 :EIG00051: 1.1895317 1.1951239 1.1959354 1.1959354 1.2329363 :EIG00056: 1.2329363 1.2870762 1.4078334 1.4078334 1.4771452 :EIG00061: 1.5350623 1.5642230 1.5783669 1.5904212 1.5904212 :EIG00066: 1.6492694 1.8969159 1.9007069 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303452 0.344918 2.00000000 :BAN00027: 27 0.318763 0.361862 2.00000000 :BAN00028: 28 0.335076 0.394346 2.00000000 :BAN00029: 29 0.367866 0.420279 2.00000000 :BAN00030: 30 0.402608 0.457576 2.00000000 :BAN00031: 31 0.411970 0.497303 2.00000000 :BAN00032: 32 0.425967 0.502814 2.00000000 :BAN00033: 33 0.449909 0.531569 1.94044309 :BAN00034: 34 0.462462 0.532317 1.86446338 :BAN00035: 35 0.479387 0.606048 0.12715211 :BAN00036: 36 0.486258 0.633019 0.06794143 :BAN00037: 37 0.561413 0.719158 0.00000000 :BAN00038: 38 0.568751 0.725801 0.00000000 :BAN00039: 39 0.688478 0.842998 0.00000000 :BAN00040: 40 0.754821 0.907308 0.00000000 :BAN00041: 41 0.839269 0.960746 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072289 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3113 0.1989 0.3786 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.211728 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035738 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2791 1.2630 1.1825 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3153 6.1001 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.110051 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803445 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5725 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.336459 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000010 :SUM : SUM OF EIGENVALUES = -77.426098221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1877853492 = 26.1819302077 sum_i Sigma_oo(i)*n(i)/2= 81.9695996944 *n/2= 81.9429295357 :EORB -0.698993364094 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326029712 Ry :2S 001: 2S -431.308817941 Ry :2PP001: 2P* -406.201451908 Ry :2P 001: 2P -378.143531214 Ry :3S 001: 3S -90.233209881 Ry :3PP001: 3P* -79.700355966 Ry :3P 001: 3P -74.276927930 Ry :3DD001: 3D* -55.807531975 Ry :3D 001: 3D -54.651524829 Ry :4S 001: 4S -16.878493311 Ry :4PP001: 4P* -13.050402132 Ry :4P 001: 4P -11.920247152 Ry :4DD001: 4D* -5.670508964 Ry :4D 001: 4D -5.478442700 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280348638 Ry :2S 002: 2S -59.204962252 Ry :2PP002: 2P* -50.907131311 Ry :2P 002: 2P -49.989712228 Ry :3S 002: 3S -5.873749766 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.524 0.000 0.000 -454.524 :1S 003: 1S -860.107168641 Ry :2S 003: 2S -108.239826815 Ry :2PP003: 2P* -96.596356551 Ry :2P 003: 2P -93.909074887 Ry :3S 003: 3S -12.997016200 Ry :3PP003: 3P* -9.085987962 Ry :3P 003: 3P -8.716946822 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.907135 0.000000 485343.550293 485746.457428 :RTO002: 2 6.068001 0.000000 15302.945915 15309.013916 :RTO003: 3 40.994536 0.000000 36570.168197 36611.162733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348524 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99418 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349424 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001248 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000367 :DIS : CHARGE DISTANCE ( 0.0001482 for atom 2 spin 1) 0.0000989 :BIG check (qbig,qrms,qtot) 0.494D-04 0.789D-04 0.989D-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 15.66653 DISTAN 0.0000912 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001715 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 1.0025 Expected 0.1391 Next 0.1054 All 1.0022 :INFO : Bounds 0.456D-01 0.200D+00 0.948D+00 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 3.555 RED 1.002 PRED 0.139 NEXT 0.105 :INFO : DMIXM and Projections 0.456D-01 0.105D+00 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.777D-04 ANGLE= 56.9 DEGREES :DIRB : |BROYD|= 0.661D-03 |PRATT|= 0.365D-03 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349247 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026136 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982803 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.048 0.000 0.000 122.048 partial forces TOTAL FORCE 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 0.000 122.048 partial forces TOTAL FORCE WITH 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 122.048000000 partial forces ------- Ba122.scf0 -------- --------- :ITE744:744. 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 = 0.17801E+00 :EFG001: EFG = -8.26515 *10**21 V / m**2 V20 TOT/SRF= -7.15783 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13257 0.00000 0.00000 4.13257 0.00000 0.00000 0.00000 4.13257 0.00000 0.00000 4.13257 0.00000 0.00000 0.00000 -8.26515 0.00000 0.00000 -8.26515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.01075 *10**21 V / m**2 V20 TOT/SRF= 0.87534 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50538 0.00000 0.00000 -0.50538 0.00000 0.00000 0.00000 -0.50538 0.00000 0.00000 -0.50538 0.00000 0.00000 0.00000 1.01075 0.00000 0.00000 1.01075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32803 *10**21 V / m**2 V20 TOT/SRF= -0.28408 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16401 0.00000 0.00000 0.16401 0.00000 0.00000 0.00000 0.16401 0.00000 0.00000 0.16401 0.00000 0.00000 0.00000 -0.32803 0.00000 0.00000 -0.32803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.579 0.000 0.000 576.579 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116068E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116068E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041454E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857464E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857464E-03 :DEN : DENSITY INTEGRALS = -12241.308998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51985 -0.77979 -0.74006 v5,v5c,v5x -1.51985 -0.77979 -0.74006 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846280 -3.3846280 -3.3796245 -3.3796245 -3.3763587 :EIG00006: -3.3752766 -2.0033208 -2.0033041 -2.0033041 -2.0032942 :EIG00011: -2.0032942 -2.0032581 -2.0024276 -2.0023644 -2.0023007 :EIG00016: -2.0022170 -1.4609092 -0.4018360 -0.3578557 -0.3578557 :EIG00021: -0.3150683 -0.1766593 0.1965418 0.2982360 0.3117134 :EIG00026: 0.3117134 0.3519572 0.3781358 0.3781358 0.4543323 :EIG00031: 0.4583308 0.4971944 0.5175971 0.5175971 0.5411132 :EIG00036: 0.6199207 0.7191576 0.7257972 0.7257972 0.7897417 :EIG00041: 0.8522259 0.8796613 0.9022532 0.9596046 0.9596046 :EIG00046: 0.9783228 1.1288551 1.1330980 1.1330980 1.1675865 :EIG00051: 1.1895358 1.1951310 1.1959413 1.1959413 1.2329362 :EIG00056: 1.2329362 1.2870795 1.4078360 1.4078360 1.4771457 :EIG00061: 1.5350635 1.5642238 1.5783631 1.5904243 1.5904243 :EIG00066: 1.6492717 1.8969150 1.9007064 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303444 0.344917 2.00000000 :BAN00027: 27 0.318755 0.361857 2.00000000 :BAN00028: 28 0.335068 0.394337 2.00000000 :BAN00029: 29 0.367860 0.420267 2.00000000 :BAN00030: 30 0.402600 0.457563 2.00000000 :BAN00031: 31 0.411960 0.497290 2.00000000 :BAN00032: 32 0.425959 0.502814 2.00000000 :BAN00033: 33 0.449896 0.531560 1.94045555 :BAN00034: 34 0.462450 0.532308 1.86446858 :BAN00035: 35 0.479374 0.606045 0.12714931 :BAN00036: 36 0.486247 0.633016 0.06793157 :BAN00037: 37 0.561401 0.719158 0.00000000 :BAN00038: 38 0.568740 0.725797 0.00000000 :BAN00039: 39 0.688481 0.842997 0.00000000 :BAN00040: 40 0.754824 0.907311 0.00000000 :BAN00041: 41 0.839273 0.960750 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3113 0.1989 0.3786 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.211607 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035842 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1765 0.0268 2.1247 4.3082 0.0000 1.2792 1.2631 1.1825 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3153 6.1002 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.109107 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803413 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5724 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.335939 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426336708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1877853492 = 26.1819302077 sum_i Sigma_oo(i)*n(i)/2= 81.9695996944 *n/2= 81.9429295357 :EORB -0.698993364094 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326027098 Ry :2S 001: 2S -431.308814516 Ry :2PP001: 2P* -406.201448672 Ry :2P 001: 2P -378.143527913 Ry :3S 001: 3S -90.233204621 Ry :3PP001: 3P* -79.700350795 Ry :3P 001: 3P -74.276922665 Ry :3DD001: 3D* -55.807526970 Ry :3D 001: 3D -54.651519791 Ry :4S 001: 4S -16.878485822 Ry :4PP001: 4P* -13.050394574 Ry :4P 001: 4P -11.920239495 Ry :4DD001: 4D* -5.670501152 Ry :4D 001: 4D -5.478434860 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280376089 Ry :2S 002: 2S -59.204985152 Ry :2PP002: 2P* -50.907154879 Ry :2P 002: 2P -49.989735737 Ry :3S 002: 3S -5.873765016 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.497 0.000 0.000 -454.497 :1S 003: 1S -860.107163028 Ry :2S 003: 2S -108.239822575 Ry :2PP003: 2P* -96.596352118 Ry :2P 003: 2P -93.909070479 Ry :3S 003: 3S -12.997012501 Ry :3PP003: 3P* -9.085984230 Ry :3P 003: 3P -8.716943083 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906552 0.000000 485343.550758 485746.457310 :RTO002: 2 6.068051 0.000000 15302.946085 15309.014136 :RTO003: 3 40.994443 0.000000 36570.167934 36611.162377 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026050 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349247 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026136 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000167 :DIS : CHARGE DISTANCE ( 0.0001692 for atom 2 spin 1) 0.0000936 :BIG check (qbig,qrms,qtot) 0.564D-04 0.819D-04 0.936D-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 15.66670 DISTAN 0.0000844 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001604 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 0.9304 Expected 0.1054 Next 0.0864 All 0.9348 :INFO : Bounds 0.488D-01 0.200D+00 0.116D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.530 RED 0.930 PRED 0.105 NEXT 0.086 :INFO : DMIXM and Projections 0.488D-01 0.864D-01 :DIRP : |BROYD|= 0.246D-03 |PRATT|= 0.764D-04 ANGLE= 53.4 DEGREES :DIRB : |BROYD|= 0.934D-03 |PRATT|= 0.365D-03 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697603 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349426 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982838 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.082 0.000 0.000 122.082 partial forces TOTAL FORCE 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 0.000 122.082 partial forces TOTAL FORCE WITH 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 122.082000000 partial forces ------- Ba122.scf0 -------- --------- :ITE745:745. 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 = 0.17802E+00 :EFG001: EFG = -8.26790 *10**21 V / m**2 V20 TOT/SRF= -7.16022 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13395 0.00000 0.00000 4.13395 0.00000 0.00000 0.00000 4.13395 0.00000 0.00000 4.13395 0.00000 0.00000 0.00000 -8.26790 0.00000 0.00000 -8.26790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.01659 *10**21 V / m**2 V20 TOT/SRF= 0.88039 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50830 0.00000 0.00000 -0.50830 0.00000 0.00000 0.00000 -0.50830 0.00000 0.00000 -0.50830 0.00000 0.00000 0.00000 1.01659 0.00000 0.00000 1.01659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32709 *10**21 V / m**2 V20 TOT/SRF= -0.28327 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16354 0.00000 0.00000 0.16354 0.00000 0.00000 0.00000 0.16354 0.00000 0.00000 0.16354 0.00000 0.00000 0.00000 -0.32709 0.00000 0.00000 -0.32709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.962 0.000 0.000 576.962 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116295E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116295E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042947E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857843E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857843E-03 :DEN : DENSITY INTEGRALS = -12241.309384 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77977 -0.77977 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51983 -0.77977 -0.74006 v5,v5c,v5x -1.51983 -0.77977 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07957 -0.76241 v5,v5c,v5x -1.84198 -1.07957 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846141 -3.3846141 -3.3796105 -3.3796105 -3.3763570 :EIG00006: -3.3752749 -2.0033305 -2.0033136 -2.0033136 -2.0033037 :EIG00011: -2.0033037 -2.0032679 -2.0024374 -2.0023739 -2.0023105 :EIG00016: -2.0022265 -1.4608990 -0.4018331 -0.3578437 -0.3578437 :EIG00021: -0.3150745 -0.1766637 0.1965421 0.2982383 0.3117128 :EIG00026: 0.3117128 0.3519654 0.3781331 0.3781331 0.4543342 :EIG00031: 0.4583308 0.4972054 0.5175988 0.5175988 0.5411262 :EIG00036: 0.6199288 0.7191581 0.7257990 0.7257990 0.7897379 :EIG00041: 0.8522297 0.8796593 0.9022516 0.9596067 0.9596067 :EIG00046: 0.9783332 1.1288531 1.1331089 1.1331089 1.1675952 :EIG00051: 1.1895422 1.1951375 1.1959476 1.1959476 1.2329350 :EIG00056: 1.2329350 1.2870831 1.4078380 1.4078380 1.4771424 :EIG00061: 1.5350633 1.5642216 1.5783626 1.5904294 1.5904294 :EIG00066: 1.6492755 1.8969082 1.9007020 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303444 0.344913 2.00000000 :BAN00027: 27 0.318755 0.361858 2.00000000 :BAN00028: 28 0.335069 0.394337 2.00000000 :BAN00029: 29 0.367859 0.420274 2.00000000 :BAN00030: 30 0.402600 0.457563 2.00000000 :BAN00031: 31 0.411960 0.497301 2.00000000 :BAN00032: 32 0.425963 0.502817 2.00000000 :BAN00033: 33 0.449901 0.531561 1.94044933 :BAN00034: 34 0.462453 0.532309 1.86448173 :BAN00035: 35 0.479378 0.606050 0.12714306 :BAN00036: 36 0.486252 0.633021 0.06792589 :BAN00037: 37 0.561408 0.719158 0.00000000 :BAN00038: 38 0.568747 0.725799 0.00000000 :BAN00039: 39 0.688488 0.842996 0.00000000 :BAN00040: 40 0.754830 0.907319 0.00000000 :BAN00041: 41 0.839279 0.960753 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3113 0.1989 0.3786 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.211938 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2792 1.2630 1.1824 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3153 6.1001 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.105304 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803440 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5724 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.336192 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426317688 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1877853492 = 26.1819302077 sum_i Sigma_oo(i)*n(i)/2= 81.9695996944 *n/2= 81.9429295357 :EORB -0.698993364094 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326024482 Ry :2S 001: 2S -431.308809722 Ry :2PP001: 2P* -406.201444325 Ry :2P 001: 2P -378.143523414 Ry :3S 001: 3S -90.233196488 Ry :3PP001: 3P* -79.700342816 Ry :3P 001: 3P -74.276914546 Ry :3DD001: 3D* -55.807519242 Ry :3D 001: 3D -54.651512009 Ry :4S 001: 4S -16.878475621 Ry :4PP001: 4P* -13.050384335 Ry :4P 001: 4P -11.920229191 Ry :4DD001: 4D* -5.670490744 Ry :4D 001: 4D -5.478424433 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280348123 Ry :2S 002: 2S -59.204962211 Ry :2PP002: 2P* -50.907131101 Ry :2P 002: 2P -49.989712038 Ry :3S 002: 3S -5.873754142 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.709 0.000 0.000 -454.709 :1S 003: 1S -860.107185395 Ry :2S 003: 2S -108.239839127 Ry :2PP003: 2P* -96.596369556 Ry :2P 003: 2P -93.909087801 Ry :3S 003: 3S -12.997022567 Ry :3PP003: 3P* -9.085994274 Ry :3P 003: 3P -8.716953034 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906084 0.000000 485343.551429 485746.457513 :RTO002: 2 6.068095 0.000000 15302.945809 15309.013904 :RTO003: 3 40.994588 0.000000 36570.168133 36611.162722 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2492352 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697603 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349426 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000965 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000254 :DIS : CHARGE DISTANCE ( 0.0000965 for atom 2 spin 1) 0.0000640 :BIG check (qbig,qrms,qtot) 0.322D-04 0.507D-04 0.640D-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 15.66657 DISTAN 0.0000769 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0001385 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.8876 Expected 0.0864 Next 0.3376 All 0.8662 :INFO : Bounds 0.563D-01 0.200D+00 0.296D+00 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 4.020 RED 0.888 PRED 0.086 NEXT 0.338 :INFO : DMIXM and Projections 0.563D-01 0.338D+00 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.915D-04 ANGLE= 46.4 DEGREES :DIRB : |BROYD|= 0.581D-02 |PRATT|= 0.368D-03 ANGLE= 18.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2549933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026266 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982827 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.253 0.000 0.000 122.253 partial forces TOTAL FORCE 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 0.000 122.253 partial forces TOTAL FORCE WITH 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 122.253000000 partial forces ------- Ba122.scf0 -------- --------- :ITE746:746. 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 = 0.17807E+00 :EFG001: EFG = -8.27185 *10**21 V / m**2 V20 TOT/SRF= -7.16363 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13592 0.00000 0.00000 4.13592 0.00000 0.00000 0.00000 4.13592 0.00000 0.00000 4.13592 0.00000 0.00000 0.00000 -8.27185 0.00000 0.00000 -8.27185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 1.06451 *10**21 V / m**2 V20 TOT/SRF= 0.92189 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53225 0.00000 0.00000 -0.53225 0.00000 0.00000 0.00000 -0.53225 0.00000 0.00000 -0.53225 0.00000 0.00000 0.00000 1.06451 0.00000 0.00000 1.06451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.34177 *10**21 V / m**2 V20 TOT/SRF= -0.29598 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17089 0.00000 0.00000 0.17089 0.00000 0.00000 0.00000 0.17089 0.00000 0.00000 0.17089 0.00000 0.00000 0.00000 -0.34177 0.00000 0.00000 -0.34177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.948 0.000 0.000 577.948 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115274E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115274E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051082E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051082E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857213E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857213E-03 :DEN : DENSITY INTEGRALS = -12241.310097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51975 -0.77969 -0.74006 v5,v5c,v5x -1.51975 -0.77969 -0.74006 :VZERY:v0,v0c,v0x -1.84197 -1.07958 -0.76240 v5,v5c,v5x -1.84197 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845942 -3.3845942 -3.3795904 -3.3795904 -3.3763881 :EIG00006: -3.3753060 -2.0033574 -2.0033327 -2.0033327 -2.0033228 :EIG00011: -2.0033228 -2.0032948 -2.0024641 -2.0023908 -2.0023372 :EIG00016: -2.0022434 -1.4608457 -0.4018124 -0.3577839 -0.3577839 :EIG00021: -0.3150958 -0.1766766 0.1965452 0.2982369 0.3116938 :EIG00026: 0.3116938 0.3519740 0.3781129 0.3781129 0.4543193 :EIG00031: 0.4582989 0.4972188 0.5175861 0.5175861 0.5411469 :EIG00036: 0.6199616 0.7191615 0.7257956 0.7257956 0.7897263 :EIG00041: 0.8522463 0.8796422 0.9022369 0.9596197 0.9596197 :EIG00046: 0.9783871 1.1288395 1.1331637 1.1331637 1.1676401 :EIG00051: 1.1895737 1.1951741 1.1959829 1.1959829 1.2329297 :EIG00056: 1.2329297 1.2871027 1.4078534 1.4078534 1.4771339 :EIG00061: 1.5350649 1.5642143 1.5783533 1.5904547 1.5904547 :EIG00066: 1.6492916 1.8968827 1.9006892 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303424 0.344896 2.00000000 :BAN00027: 27 0.318741 0.361848 2.00000000 :BAN00028: 28 0.335055 0.394317 2.00000000 :BAN00029: 29 0.367844 0.420276 2.00000000 :BAN00030: 30 0.402587 0.457535 2.00000000 :BAN00031: 31 0.411943 0.497314 2.00000000 :BAN00032: 32 0.425962 0.502829 2.00000000 :BAN00033: 33 0.449894 0.531547 1.94044921 :BAN00034: 34 0.462437 0.532295 1.86455025 :BAN00035: 35 0.479367 0.606058 0.12711705 :BAN00036: 36 0.486249 0.633032 0.06788349 :BAN00037: 37 0.561406 0.719161 0.00000000 :BAN00038: 38 0.568746 0.725796 0.00000000 :BAN00039: 39 0.688519 0.842992 0.00000000 :BAN00040: 40 0.754856 0.907352 0.00000000 :BAN00041: 41 0.839309 0.960774 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3113 0.1988 0.3786 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.212664 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035840 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2793 1.2629 1.1823 2.4519 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2813 0.3693 0.3153 6.1001 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.088882 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803473 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5725 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.335377 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426637541 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1877853492 = 26.1819302077 sum_i Sigma_oo(i)*n(i)/2= 81.9695996944 *n/2= 81.9429295357 :EORB -0.698993364094 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326020165 Ry :2S 001: 2S -431.308795069 Ry :2PP001: 2P* -406.201431891 Ry :2P 001: 2P -378.143510226 Ry :3S 001: 3S -90.233163393 Ry :3PP001: 3P* -79.700310592 Ry :3P 001: 3P -74.276881468 Ry :3DD001: 3D* -55.807488524 Ry :3D 001: 3D -54.651480981 Ry :4S 001: 4S -16.878425978 Ry :4PP001: 4P* -13.050334229 Ry :4P 001: 4P -11.920178403 Ry :4DD001: 4D* -5.670438829 Ry :4D 001: 4D -5.478372321 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280324203 Ry :2S 002: 2S -59.204940305 Ry :2PP002: 2P* -50.907108561 Ry :2P 002: 2P -49.989689569 Ry :3S 002: 3S -5.873748763 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.105 0.000 0.000 -455.105 :1S 003: 1S -860.107228531 Ry :2S 003: 2S -108.239871149 Ry :2PP003: 2P* -96.596403127 Ry :2P 003: 2P -93.909121165 Ry :3S 003: 3S -12.997045522 Ry :3PP003: 3P* -9.086017090 Ry :3P 003: 3P -8.716975696 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903199 0.000000 485343.555631 485746.458830 :RTO002: 2 6.068320 0.000000 15302.945403 15309.013723 :RTO003: 3 40.994912 0.000000 36570.167354 36611.162266 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349541 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2549933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026266 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001360 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000443 :DIS : CHARGE DISTANCE ( 0.0001360 for atom 2 spin 1) 0.0000859 :BIG check (qbig,qrms,qtot) 0.453D-04 0.676D-04 0.859D-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 15.66672 DISTAN 0.0000616 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000347 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 0.5931 Expected 0.3376 Next 0.9567 All 0.3030 :INFO : Bounds 0.113D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.596 RED 0.593 PRED 0.338 NEXT 0.957 :INFO : DMIXM and Projections 0.105D+00 0.957D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.122D-03 ANGLE= 12.9 DEGREES :DIRB : |BROYD|= 0.321D-03 |PRATT|= 0.205D-03 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2549936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698199 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349633 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026299 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.982841 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.843 0.000 0.000 122.843 partial forces TOTAL FORCE 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 0.000 122.843 partial forces TOTAL FORCE WITH 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 122.843000000 partial forces ------- Ba122.scf0 -------- --------- :ITE747:747. 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 = 0.17806E+00 :EFG001: EFG = -8.27041 *10**21 V / m**2 V20 TOT/SRF= -7.16238 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13520 0.00000 0.00000 4.13520 0.00000 0.00000 0.00000 4.13520 0.00000 0.00000 4.13520 0.00000 0.00000 0.00000 -8.27041 0.00000 0.00000 -8.27041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.06074 *10**21 V / m**2 V20 TOT/SRF= 0.91863 -0.03009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53037 0.00000 0.00000 -0.53037 0.00000 0.00000 0.00000 -0.53037 0.00000 0.00000 -0.53037 0.00000 0.00000 0.00000 1.06074 0.00000 0.00000 1.06074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.34291 *10**21 V / m**2 V20 TOT/SRF= -0.29697 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17145 0.00000 0.00000 0.17145 0.00000 0.00000 0.00000 0.17145 0.00000 0.00000 0.17145 0.00000 0.00000 0.00000 -0.34291 0.00000 0.00000 -0.34291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.431 0.000 0.000 577.431 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115390E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115390E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4050348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4050348E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856984E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856984E-03 :DEN : DENSITY INTEGRALS = -12241.310420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51976 -0.77970 -0.74006 v5,v5c,v5x -1.51976 -0.77970 -0.74006 :VZERY:v0,v0c,v0x -1.84197 -1.07958 -0.76239 v5,v5c,v5x -1.84197 -1.07958 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845893 -3.3845893 -3.3795855 -3.3795855 -3.3763824 :EIG00006: -3.3753004 -2.0033466 -2.0033218 -2.0033218 -2.0033119 :EIG00011: -2.0033119 -2.0032840 -2.0024533 -2.0023799 -2.0023264 :EIG00016: -2.0022325 -1.4608591 -0.4018204 -0.3577981 -0.3577981 :EIG00021: -0.3150894 -0.1766726 0.1965459 0.2982426 0.3117002 :EIG00026: 0.3117002 0.3519817 0.3781192 0.3781192 0.4543211 :EIG00031: 0.4583039 0.4972251 0.5175916 0.5175916 0.5411530 :EIG00036: 0.6199509 0.7191625 0.7257967 0.7257967 0.7897282 :EIG00041: 0.8522408 0.8796440 0.9022424 0.9596160 0.9596160 :EIG00046: 0.9783741 1.1288396 1.1331507 1.1331507 1.1676275 :EIG00051: 1.1895655 1.1951625 1.1959736 1.1959736 1.2329307 :EIG00056: 1.2329307 1.2870976 1.4078509 1.4078509 1.4771366 :EIG00061: 1.5350627 1.5642149 1.5783581 1.5904489 1.5904489 :EIG00066: 1.6492853 1.8968855 1.9006920 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303430 0.344900 2.00000000 :BAN00027: 27 0.318747 0.361853 2.00000000 :BAN00028: 28 0.335062 0.394324 2.00000000 :BAN00029: 29 0.367850 0.420283 2.00000000 :BAN00030: 30 0.402594 0.457541 2.00000000 :BAN00031: 31 0.411951 0.497320 2.00000000 :BAN00032: 32 0.425966 0.502828 2.00000000 :BAN00033: 33 0.449901 0.531553 1.94043873 :BAN00034: 34 0.462443 0.532301 1.86455124 :BAN00035: 35 0.479373 0.606056 0.12712199 :BAN00036: 36 0.486254 0.633031 0.06788804 :BAN00037: 37 0.561411 0.719163 0.00000000 :BAN00038: 38 0.568752 0.725797 0.00000000 :BAN00039: 39 0.688510 0.842992 0.00000000 :BAN00040: 40 0.754850 0.907344 0.00000000 :BAN00041: 41 0.839301 0.960770 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1990 0.3780 0.0240 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.218257 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1745 0.0268 2.1247 4.3083 0.0000 1.2827 1.2664 1.1784 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0982 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.055388 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803809 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5728 0.3161 0.0572 0.4210 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.317756 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426343481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1965789443 = 26.1823922516 sum_i Sigma_oo(i)*n(i)/2= 81.9723722363 *n/2= 81.9563060685 :EORB -0.699667043582 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326028991 Ry :2S 001: 2S -431.308805189 Ry :2PP001: 2P* -406.201441739 Ry :2P 001: 2P -378.143520167 Ry :3S 001: 3S -90.233175679 Ry :3PP001: 3P* -79.700322776 Ry :3P 001: 3P -74.276893747 Ry :3DD001: 3D* -55.807500537 Ry :3D 001: 3D -54.651493030 Ry :4S 001: 4S -16.878439843 Ry :4PP001: 4P* -13.050348121 Ry :4P 001: 4P -11.920192344 Ry :4DD001: 4D* -5.670452827 Ry :4D 001: 4D -5.478386331 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280327008 Ry :2S 002: 2S -59.204941005 Ry :2PP002: 2P* -50.907109601 Ry :2P 002: 2P -49.989690577 Ry :3S 002: 3S -5.873744067 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.797 0.000 0.000 -454.797 :1S 003: 1S -860.107205771 Ry :2S 003: 2S -108.239852254 Ry :2PP003: 2P* -96.596383576 Ry :2P 003: 2P -93.909101701 Ry :3S 003: 3S -12.997034030 Ry :3PP003: 3P* -9.086005678 Ry :3P 003: 3P -8.716964423 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904947 0.000000 485343.555185 485746.460132 :RTO002: 2 6.070002 0.000000 15302.945542 15309.015544 :RTO003: 3 40.993120 0.000000 36570.167158 36611.160278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2516221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0332387 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2549936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698199 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349633 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026299 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001904 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017420 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003404 :DIS : CHARGE DISTANCE ( 0.0017420 for atom 2 spin 1) 0.0008710 :BIG check (qbig,qrms,qtot) 0.581D-03 0.796D-03 0.871D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66664 DISTAN 0.0001643 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005349 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 11.0623 Expected 0.9567 Next 0.0718 All 12.4374 :INFO : Bounds 0.523D-01 0.200D+00 0.139D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 3.671 RED 11.062 PRED 0.957 NEXT 0.072 :INFO : DMIXM and Projections 0.523D-01 0.718D-01 :DIRP : |BROYD|= 0.195D-03 |PRATT|= 0.165D-03 ANGLE= 34.2 DEGREES :DIRB : |BROYD|= 0.946D-03 |PRATT|= 0.129D-02 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698152 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026311 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983535 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.634 0.000 0.000 122.634 partial forces TOTAL FORCE 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 0.000 122.634 partial forces TOTAL FORCE WITH 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 122.634000000 partial forces ------- Ba122.scf0 -------- --------- :ITE748:748. 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 = 0.17806E+00 :EFG001: EFG = -8.27027 *10**21 V / m**2 V20 TOT/SRF= -7.16227 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13514 0.00000 0.00000 4.13514 0.00000 0.00000 0.00000 4.13514 0.00000 0.00000 4.13514 0.00000 0.00000 0.00000 -8.27027 0.00000 0.00000 -8.27027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.05624 *10**21 V / m**2 V20 TOT/SRF= 0.91473 -0.03011 V22 TOT/SRF= 0.00000 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 = 0.29694E+00 :EFG003: EFG = -0.34064 *10**21 V / m**2 V20 TOT/SRF= -0.29501 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17032 0.00000 0.00000 0.17032 0.00000 0.00000 0.00000 0.17032 0.00000 0.00000 0.17032 0.00000 0.00000 0.00000 -0.34064 0.00000 0.00000 -0.34064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.601 0.000 0.000 577.601 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115433E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115433E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049627E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049627E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857085E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857085E-03 :DEN : DENSITY INTEGRALS = -12241.309822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51976 -0.77971 -0.74006 v5,v5c,v5x -1.51976 -0.77971 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846061 -3.3846061 -3.3796025 -3.3796025 -3.3763931 :EIG00006: -3.3753110 -2.0033454 -2.0033217 -2.0033217 -2.0033117 :EIG00011: -2.0033117 -2.0032828 -2.0024521 -2.0023800 -2.0023252 :EIG00016: -2.0022326 -1.4608568 -0.4018168 -0.3577962 -0.3577962 :EIG00021: -0.3150898 -0.1766722 0.1965444 0.2982350 0.3116938 :EIG00026: 0.3116938 0.3519677 0.3781153 0.3781153 0.4543157 :EIG00031: 0.4582968 0.4972097 0.5175835 0.5175835 0.5411364 :EIG00036: 0.6199541 0.7191607 0.7257938 0.7257938 0.7897292 :EIG00041: 0.8522420 0.8796429 0.9022376 0.9596169 0.9596169 :EIG00046: 0.9783761 1.1288407 1.1331523 1.1331523 1.1676306 :EIG00051: 1.1895664 1.1951662 1.1959755 1.1959755 1.2329309 :EIG00056: 1.2329309 1.2870985 1.4078505 1.4078505 1.4771361 :EIG00061: 1.5350640 1.5642163 1.5783543 1.5904488 1.5904488 :EIG00066: 1.6492870 1.8968874 1.9006916 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303424 0.344900 2.00000000 :BAN00027: 27 0.318740 0.361849 2.00000000 :BAN00028: 28 0.335055 0.394316 2.00000000 :BAN00029: 29 0.367845 0.420270 2.00000000 :BAN00030: 30 0.402586 0.457533 2.00000000 :BAN00031: 31 0.411942 0.497305 2.00000000 :BAN00032: 32 0.425957 0.502826 2.00000000 :BAN00033: 33 0.449889 0.531545 1.94045340 :BAN00034: 34 0.462433 0.532293 1.86454190 :BAN00035: 35 0.479361 0.606054 0.12712058 :BAN00036: 36 0.486244 0.633028 0.06788411 :BAN00037: 37 0.561399 0.719161 0.00000000 :BAN00038: 38 0.568740 0.725794 0.00000000 :BAN00039: 39 0.688511 0.842991 0.00000000 :BAN00040: 40 0.754850 0.907345 0.00000000 :BAN00041: 41 0.839303 0.960770 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1990 0.3780 0.0240 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.218162 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034227 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1746 0.0268 2.1247 4.3083 0.0000 1.2827 1.2665 1.1784 2.4471 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0983 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.057015 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803780 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5727 0.3161 0.0572 0.4210 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.317613 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426664107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1965789443 = 26.1823922516 sum_i Sigma_oo(i)*n(i)/2= 81.9723722363 *n/2= 81.9563060685 :EORB -0.699667043582 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326022729 Ry :2S 001: 2S -431.308799609 Ry :2PP001: 2P* -406.201436009 Ry :2P 001: 2P -378.143514488 Ry :3S 001: 3S -90.233171367 Ry :3PP001: 3P* -79.700318404 Ry :3P 001: 3P -74.276889436 Ry :3DD001: 3D* -55.807496060 Ry :3D 001: 3D -54.651488574 Ry :4S 001: 4S -16.878436815 Ry :4PP001: 4P* -13.050345139 Ry :4P 001: 4P -11.920189424 Ry :4DD001: 4D* -5.670450025 Ry :4D 001: 4D -5.478383548 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280347236 Ry :2S 002: 2S -59.204960723 Ry :2PP002: 2P* -50.907129471 Ry :2P 002: 2P -49.989710431 Ry :3S 002: 3S -5.873759373 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.923 0.000 0.000 -454.923 :1S 003: 1S -860.107207616 Ry :2S 003: 2S -108.239854089 Ry :2PP003: 2P* -96.596385475 Ry :2P 003: 2P -93.909103592 Ry :3S 003: 3S -12.997033589 Ry :3PP003: 3P* -9.086005221 Ry :3P 003: 3P -8.716963921 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904675 0.000000 485343.554873 485746.459548 :RTO002: 2 6.070036 0.000000 15302.945639 15309.015676 :RTO003: 3 40.993077 0.000000 36570.167346 36611.160423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2514931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700482 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333412 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029719 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698152 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026311 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001802 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016441 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003128 :DIS : CHARGE DISTANCE ( 0.0016441 for atom 2 spin 1) 0.0008188 :BIG check (qbig,qrms,qtot) 0.548D-03 0.751D-03 0.819D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66669 DISTAN 0.0001555 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005072 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.9475 Expected 0.0718 Next 0.0760 All 0.9483 :INFO : Bounds 0.551D-01 0.200D+00 0.132D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.747 RED 0.948 PRED 0.072 NEXT 0.076 :INFO : DMIXM and Projections 0.551D-01 0.760D-01 :DIRP : |BROYD|= 0.724D-04 |PRATT|= 0.169D-03 ANGLE= 119.4 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.129D-02 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698164 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349478 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983558 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.678 0.000 0.000 122.678 partial forces TOTAL FORCE 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 0.000 122.678 partial forces TOTAL FORCE WITH 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 122.678000000 partial forces ------- Ba122.scf0 -------- --------- :ITE749:749. 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 = 0.17806E+00 :EFG001: EFG = -8.26960 *10**21 V / m**2 V20 TOT/SRF= -7.16169 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13480 0.00000 0.00000 4.13480 0.00000 0.00000 0.00000 4.13480 0.00000 0.00000 4.13480 0.00000 0.00000 0.00000 -8.26960 0.00000 0.00000 -8.26960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.05717 *10**21 V / m**2 V20 TOT/SRF= 0.91554 -0.03010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52859 0.00000 0.00000 -0.52859 0.00000 0.00000 0.00000 -0.52859 0.00000 0.00000 -0.52859 0.00000 0.00000 0.00000 1.05717 0.00000 0.00000 1.05717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.34220 *10**21 V / m**2 V20 TOT/SRF= -0.29636 -0.00702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17110 0.00000 0.00000 0.17110 0.00000 0.00000 0.00000 0.17110 0.00000 0.00000 0.17110 0.00000 0.00000 0.00000 -0.34220 0.00000 0.00000 -0.34220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.488 0.000 0.000 577.488 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115307E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115307E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049673E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856859E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856859E-03 :DEN : DENSITY INTEGRALS = -12241.309934 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51976 -0.77971 -0.74006 v5,v5c,v5x -1.51976 -0.77971 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846048 -3.3846048 -3.3796011 -3.3796011 -3.3763903 :EIG00006: -3.3753082 -2.0033458 -2.0033216 -2.0033216 -2.0033116 :EIG00011: -2.0033116 -2.0032832 -2.0024525 -2.0023797 -2.0023256 :EIG00016: -2.0022323 -1.4608570 -0.4018166 -0.3577969 -0.3577969 :EIG00021: -0.3150891 -0.1766717 0.1965448 0.2982361 0.3116952 :EIG00026: 0.3116952 0.3519690 0.3781163 0.3781163 0.4543170 :EIG00031: 0.4582986 0.4972109 0.5175851 0.5175851 0.5411377 :EIG00036: 0.6199528 0.7191611 0.7257942 0.7257942 0.7897297 :EIG00041: 0.8522419 0.8796436 0.9022388 0.9596170 0.9596170 :EIG00046: 0.9783754 1.1288408 1.1331520 1.1331520 1.1676304 :EIG00051: 1.1895667 1.1951663 1.1959758 1.1959758 1.2329310 :EIG00056: 1.2329310 1.2870982 1.4078511 1.4078511 1.4771371 :EIG00061: 1.5350643 1.5642165 1.5783549 1.5904491 1.5904491 :EIG00066: 1.6492869 1.8968883 1.9006926 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303426 0.344900 2.00000000 :BAN00027: 27 0.318742 0.361849 2.00000000 :BAN00028: 28 0.335056 0.394318 2.00000000 :BAN00029: 29 0.367846 0.420271 2.00000000 :BAN00030: 30 0.402587 0.457534 2.00000000 :BAN00031: 31 0.411944 0.497306 2.00000000 :BAN00032: 32 0.425959 0.502826 2.00000000 :BAN00033: 33 0.449890 0.531546 1.94045122 :BAN00034: 34 0.462435 0.532294 1.86454039 :BAN00035: 35 0.479363 0.606054 0.12712176 :BAN00036: 36 0.486245 0.633028 0.06788663 :BAN00037: 37 0.561401 0.719161 0.00000000 :BAN00038: 38 0.568741 0.725794 0.00000000 :BAN00039: 39 0.688511 0.842992 0.00000000 :BAN00040: 40 0.754850 0.907344 0.00000000 :BAN00041: 41 0.839302 0.960770 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1990 0.3780 0.0240 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.218053 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034213 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1746 0.0268 2.1247 4.3083 0.0000 1.2827 1.2665 1.1784 2.4471 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0983 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.057533 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803784 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5727 0.3161 0.0572 0.4210 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.317538 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426613015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1965789443 = 26.1823922516 sum_i Sigma_oo(i)*n(i)/2= 81.9723722363 *n/2= 81.9563060685 :EORB -0.699667043582 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326021649 Ry :2S 001: 2S -431.308798844 Ry :2PP001: 2P* -406.201435186 Ry :2P 001: 2P -378.143513685 Ry :3S 001: 3S -90.233170966 Ry :3PP001: 3P* -79.700317987 Ry :3P 001: 3P -74.276889033 Ry :3DD001: 3D* -55.807495621 Ry :3D 001: 3D -54.651488140 Ry :4S 001: 4S -16.878436542 Ry :4PP001: 4P* -13.050344870 Ry :4P 001: 4P -11.920189160 Ry :4DD001: 4D* -5.670449784 Ry :4D 001: 4D -5.478383311 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280347107 Ry :2S 002: 2S -59.204959210 Ry :2PP002: 2P* -50.907128132 Ry :2P 002: 2P -49.989709076 Ry :3S 002: 3S -5.873757454 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.847 0.000 0.000 -454.847 :1S 003: 1S -860.107206160 Ry :2S 003: 2S -108.239853658 Ry :2PP003: 2P* -96.596384900 Ry :2P 003: 2P -93.909103035 Ry :3S 003: 3S -12.997033651 Ry :3PP003: 3P* -9.086005266 Ry :3P 003: 3P -8.716963963 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904689 0.000000 485343.554801 485746.459490 :RTO002: 2 6.070027 0.000000 15302.945650 15309.015677 :RTO003: 3 40.993076 0.000000 36570.167258 36611.160333 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2515111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700512 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333272 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698164 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349478 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016556 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003143 :DIS : CHARGE DISTANCE ( 0.0016556 for atom 2 spin 1) 0.0008245 :BIG check (qbig,qrms,qtot) 0.552D-03 0.756D-03 0.824D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66674 DISTAN 0.0001573 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005109 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 1.0092 Expected 0.0760 Next 0.0761 All 1.0072 :INFO : Bounds 0.547D-01 0.200D+00 0.131D+01 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 3.824 RED 1.009 PRED 0.076 NEXT 0.076 :INFO : DMIXM and Projections 0.547D-01 0.761D-01 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.173D-03 ANGLE= 107.3 DEGREES :DIRB : |BROYD|= 0.191D-03 |PRATT|= 0.129D-02 ANGLE= 108.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550298 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698185 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983555 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.641 0.000 0.000 122.641 partial forces TOTAL FORCE 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 0.000 122.641 partial forces TOTAL FORCE WITH 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 122.641000000 partial forces ------- Ba122.scf0 -------- --------- :ITE750:750. 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 = 0.17806E+00 :EFG001: EFG = -8.26825 *10**21 V / m**2 V20 TOT/SRF= -7.16051 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13412 0.00000 0.00000 4.13412 0.00000 0.00000 0.00000 4.13412 0.00000 0.00000 4.13412 0.00000 0.00000 0.00000 -8.26825 0.00000 0.00000 -8.26825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.05838 *10**21 V / m**2 V20 TOT/SRF= 0.91659 -0.03010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52919 0.00000 0.00000 -0.52919 0.00000 0.00000 0.00000 -0.52919 0.00000 0.00000 -0.52919 0.00000 0.00000 0.00000 1.05838 0.00000 0.00000 1.05838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.34485 *10**21 V / m**2 V20 TOT/SRF= -0.29864 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17242 0.00000 0.00000 0.17242 0.00000 0.00000 0.00000 0.17242 0.00000 0.00000 0.17242 0.00000 0.00000 0.00000 -0.34485 0.00000 0.00000 -0.34485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.326 0.000 0.000 577.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115053E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049635E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856440E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856440E-03 :DEN : DENSITY INTEGRALS = -12241.310064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51977 -0.77971 -0.74006 v5,v5c,v5x -1.51977 -0.77971 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846051 -3.3846051 -3.3796014 -3.3796014 -3.3763868 :EIG00006: -3.3753047 -2.0033468 -2.0033217 -2.0033217 -2.0033118 :EIG00011: -2.0033118 -2.0032842 -2.0024535 -2.0023796 -2.0023266 :EIG00016: -2.0022322 -1.4608563 -0.4018151 -0.3577970 -0.3577970 :EIG00021: -0.3150882 -0.1766707 0.1965454 0.2982366 0.3116964 :EIG00026: 0.3116964 0.3519689 0.3781173 0.3781173 0.4543185 :EIG00031: 0.4583007 0.4972105 0.5175866 0.5175866 0.5411372 :EIG00036: 0.6199513 0.7191615 0.7257946 0.7257946 0.7897307 :EIG00041: 0.8522422 0.8796447 0.9022401 0.9596177 0.9596177 :EIG00046: 0.9783750 1.1288411 1.1331524 1.1331524 1.1676312 :EIG00051: 1.1895677 1.1951679 1.1959772 1.1959772 1.2329313 :EIG00056: 1.2329313 1.2870982 1.4078523 1.4078523 1.4771386 :EIG00061: 1.5350653 1.5642172 1.5783553 1.5904499 1.5904499 :EIG00066: 1.6492875 1.8968901 1.9006943 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303427 0.344901 2.00000000 :BAN00027: 27 0.318743 0.361849 2.00000000 :BAN00028: 28 0.335057 0.394320 2.00000000 :BAN00029: 29 0.367847 0.420272 2.00000000 :BAN00030: 30 0.402589 0.457536 2.00000000 :BAN00031: 31 0.411945 0.497306 2.00000000 :BAN00032: 32 0.425960 0.502826 2.00000000 :BAN00033: 33 0.449891 0.531548 1.94045002 :BAN00034: 34 0.462436 0.532296 1.86453602 :BAN00035: 35 0.479365 0.606054 0.12712349 :BAN00036: 36 0.486246 0.633028 0.06789047 :BAN00037: 37 0.561401 0.719162 0.00000000 :BAN00038: 38 0.568742 0.725795 0.00000000 :BAN00039: 39 0.688510 0.842993 0.00000000 :BAN00040: 40 0.754850 0.907343 0.00000000 :BAN00041: 41 0.839301 0.960771 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072447 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1990 0.3780 0.0240 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.217806 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1746 0.0268 2.1247 4.3083 0.0000 1.2826 1.2665 1.1784 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0983 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.058738 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803786 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5727 0.3161 0.0572 0.4210 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.317363 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426581524 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1965789443 = 26.1823922516 sum_i Sigma_oo(i)*n(i)/2= 81.9723722363 *n/2= 81.9563060685 :EORB -0.699667043582 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326017631 Ry :2S 001: 2S -431.308795554 Ry :2PP001: 2P* -406.201431756 Ry :2P 001: 2P -378.143510303 Ry :3S 001: 3S -90.233168602 Ry :3PP001: 3P* -79.700315580 Ry :3P 001: 3P -74.276886662 Ry :3DD001: 3D* -55.807493153 Ry :3D 001: 3D -54.651485686 Ry :4S 001: 4S -16.878434645 Ry :4PP001: 4P* -13.050342987 Ry :4P 001: 4P -11.920187298 Ry :4DD001: 4D* -5.670447993 Ry :4D 001: 4D -5.478381529 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280349875 Ry :2S 002: 2S -59.204959285 Ry :2PP002: 2P* -50.907128554 Ry :2P 002: 2P -49.989709468 Ry :3S 002: 3S -5.873756481 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.738 0.000 0.000 -454.738 :1S 003: 1S -860.107204280 Ry :2S 003: 2S -108.239853753 Ry :2PP003: 2P* -96.596384729 Ry :2P 003: 2P -93.909102899 Ry :3S 003: 3S -12.997034189 Ry :3PP003: 3P* -9.086005763 Ry :3P 003: 3P -8.716964444 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904626 0.000000 485343.554609 485746.459236 :RTO002: 2 6.070019 0.000000 15302.945676 15309.015696 :RTO003: 3 40.993074 0.000000 36570.167119 36611.160193 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2515203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333198 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550298 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698185 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016611 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003127 :DIS : CHARGE DISTANCE ( 0.0016611 for atom 2 spin 1) 0.0008263 :BIG check (qbig,qrms,qtot) 0.554D-03 0.758D-03 0.826D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66685 DISTAN 0.0001592 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005129 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 1.0083 Expected 0.0761 Next 0.0698 All 1.0041 :INFO : Bounds 0.545D-01 0.200D+00 0.143D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.905 RED 1.008 PRED 0.076 NEXT 0.070 :INFO : DMIXM and Projections 0.545D-01 0.698D-01 :DIRP : |BROYD|= 0.202D-03 |PRATT|= 0.178D-03 ANGLE= 76.5 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.129D-02 ANGLE= 73.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550249 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349465 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026360 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983553 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.588 0.000 0.000 122.588 partial forces TOTAL FORCE 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 0.000 122.588 partial forces TOTAL FORCE WITH 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 122.588000000 partial forces ------- Ba122.scf0 -------- --------- :ITE751:751. 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 = 0.17805E+00 :EFG001: EFG = -8.26946 *10**21 V / m**2 V20 TOT/SRF= -7.16157 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13473 0.00000 0.00000 4.13473 0.00000 0.00000 0.00000 4.13473 0.00000 0.00000 4.13473 0.00000 0.00000 0.00000 -8.26946 0.00000 0.00000 -8.26946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.05288 *10**21 V / m**2 V20 TOT/SRF= 0.91182 -0.03010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52644 0.00000 0.00000 -0.52644 0.00000 0.00000 0.00000 -0.52644 0.00000 0.00000 -0.52644 0.00000 0.00000 0.00000 1.05288 0.00000 0.00000 1.05288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.34253 *10**21 V / m**2 V20 TOT/SRF= -0.29664 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17126 0.00000 0.00000 0.17126 0.00000 0.00000 0.00000 0.17126 0.00000 0.00000 0.17126 0.00000 0.00000 0.00000 -0.34253 0.00000 0.00000 -0.34253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.059 0.000 0.000 577.059 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115499E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049358E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856694E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856694E-03 :DEN : DENSITY INTEGRALS = -12241.309611 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77972 -0.77972 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51978 -0.77972 -0.74005 v5,v5c,v5x -1.51978 -0.77972 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846089 -3.3846089 -3.3796053 -3.3796053 -3.3763873 :EIG00006: -3.3753052 -2.0033391 -2.0033149 -2.0033149 -2.0033049 :EIG00011: -2.0033049 -2.0032765 -2.0024458 -2.0023731 -2.0023189 :EIG00016: -2.0022257 -1.4608676 -0.4018225 -0.3578084 -0.3578084 :EIG00021: -0.3150835 -0.1766681 0.1965448 0.2982371 0.3116988 :EIG00026: 0.3116988 0.3519689 0.3781206 0.3781206 0.4543171 :EIG00031: 0.4583012 0.4972082 0.5175872 0.5175872 0.5411345 :EIG00036: 0.6199446 0.7191608 0.7257940 0.7257940 0.7897317 :EIG00041: 0.8522375 0.8796451 0.9022410 0.9596140 0.9596140 :EIG00046: 0.9783647 1.1288419 1.1331415 1.1331415 1.1676207 :EIG00051: 1.1895601 1.1951575 1.1959686 1.1959686 1.2329316 :EIG00056: 1.2329316 1.2870938 1.4078489 1.4078489 1.4771397 :EIG00061: 1.5350626 1.5642177 1.5783575 1.5904442 1.5904442 :EIG00066: 1.6492819 1.8968914 1.9006947 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303429 0.344903 2.00000000 :BAN00027: 27 0.318745 0.361851 2.00000000 :BAN00028: 28 0.335059 0.394322 2.00000000 :BAN00029: 29 0.367849 0.420272 2.00000000 :BAN00030: 30 0.402590 0.457537 2.00000000 :BAN00031: 31 0.411947 0.497303 2.00000000 :BAN00032: 32 0.425959 0.502824 2.00000000 :BAN00033: 33 0.449891 0.531549 1.94044623 :BAN00034: 34 0.462436 0.532297 1.86453014 :BAN00035: 35 0.479365 0.606051 0.12712580 :BAN00036: 36 0.486245 0.633025 0.06789220 :BAN00037: 37 0.561400 0.719161 0.00000000 :BAN00038: 38 0.568740 0.725794 0.00000000 :BAN00039: 39 0.688504 0.842992 0.00000000 :BAN00040: 40 0.754844 0.907337 0.00000000 :BAN00041: 41 0.839296 0.960766 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1990 0.3780 0.0240 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218193 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1746 0.0268 2.1247 4.3083 0.0000 1.2826 1.2665 1.1784 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0983 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.060006 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803773 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5727 0.3161 0.0572 0.4210 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.317524 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426519759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1965789443 = 26.1823922516 sum_i Sigma_oo(i)*n(i)/2= 81.9723722363 *n/2= 81.9563060685 :EORB -0.699667043582 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326029457 Ry :2S 001: 2S -431.308807354 Ry :2PP001: 2P* -406.201443549 Ry :2P 001: 2P -378.143522099 Ry :3S 001: 3S -90.233180673 Ry :3PP001: 3P* -79.700327638 Ry :3P 001: 3P -74.276898738 Ry :3DD001: 3D* -55.807505175 Ry :3D 001: 3D -54.651497715 Ry :4S 001: 4S -16.878447286 Ry :4PP001: 4P* -13.050355638 Ry :4P 001: 4P -11.920199967 Ry :4DD001: 4D* -5.670460648 Ry :4D 001: 4D -5.478394185 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280360859 Ry :2S 002: 2S -59.204970703 Ry :2PP002: 2P* -50.907140040 Ry :2P 002: 2P -49.989720945 Ry :3S 002: 3S -5.873759917 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.599 0.000 0.000 -454.599 :1S 003: 1S -860.107196227 Ry :2S 003: 2S -108.239844989 Ry :2PP003: 2P* -96.596376040 Ry :2P 003: 2P -93.909094200 Ry :3S 003: 3S -12.997026738 Ry :3PP003: 3P* -9.085998382 Ry :3P 003: 3P -8.716957115 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905209 0.000000 485343.554533 485746.459742 :RTO002: 2 6.069968 0.000000 15302.945867 15309.015835 :RTO003: 3 40.992948 0.000000 36570.167265 36611.160213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2515297 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700700 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333193 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550249 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349465 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026360 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016284 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003035 :DIS : CHARGE DISTANCE ( 0.0016284 for atom 2 spin 1) 0.0008132 :BIG check (qbig,qrms,qtot) 0.543D-03 0.744D-03 0.813D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66668 DISTAN 0.0001569 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005079 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.9879 Expected 0.0698 Next 0.0688 All 0.9901 :INFO : Bounds 0.550D-01 0.200D+00 0.145D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.993 RED 0.988 PRED 0.070 NEXT 0.069 :INFO : DMIXM and Projections 0.550D-01 0.688D-01 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.181D-03 ANGLE= 78.3 DEGREES :DIRB : |BROYD|= 0.231D-03 |PRATT|= 0.129D-02 ANGLE= 66.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698055 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349483 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026352 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983553 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.460 0.000 0.000 122.460 partial forces TOTAL FORCE 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 0.000 122.460 partial forces TOTAL FORCE WITH 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 122.460000000 partial forces ------- Ba122.scf0 -------- --------- :ITE752:752. 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 = 0.17804E+00 :EFG001: EFG = -8.27007 *10**21 V / m**2 V20 TOT/SRF= -7.16209 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13504 0.00000 0.00000 4.13504 0.00000 0.00000 0.00000 4.13504 0.00000 0.00000 4.13504 0.00000 0.00000 0.00000 -8.27007 0.00000 0.00000 -8.27007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51041E+00 :EFG002: EFG = 1.04782 *10**21 V / m**2 V20 TOT/SRF= 0.90744 -0.03009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52391 0.00000 0.00000 -0.52391 0.00000 0.00000 0.00000 -0.52391 0.00000 0.00000 -0.52391 0.00000 0.00000 0.00000 1.04782 0.00000 0.00000 1.04782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.34139 *10**21 V / m**2 V20 TOT/SRF= -0.29565 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17070 0.00000 0.00000 0.17070 0.00000 0.00000 0.00000 0.17070 0.00000 0.00000 0.17070 0.00000 0.00000 0.00000 -0.34139 0.00000 0.00000 -0.34139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.800 0.000 0.000 576.800 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115814E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115814E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048973E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856775E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856775E-03 :DEN : DENSITY INTEGRALS = -12241.309283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51978 -0.77973 -0.74005 v5,v5c,v5x -1.51978 -0.77973 -0.74005 :VZERY:v0,v0c,v0x -1.84197 -1.07958 -0.76240 v5,v5c,v5x -1.84197 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846138 -3.3846138 -3.3796103 -3.3796103 -3.3763868 :EIG00006: -3.3753048 -2.0033354 -2.0033116 -2.0033116 -2.0033017 :EIG00011: -2.0033017 -2.0032727 -2.0024420 -2.0023700 -2.0023151 :EIG00016: -2.0022226 -1.4608748 -0.4018267 -0.3578161 -0.3578161 :EIG00021: -0.3150806 -0.1766666 0.1965439 0.2982364 0.3117001 :EIG00026: 0.3117001 0.3519671 0.3781226 0.3781226 0.4543162 :EIG00031: 0.4583018 0.4972045 0.5175874 0.5175874 0.5411302 :EIG00036: 0.6199395 0.7191596 0.7257930 0.7257930 0.7897325 :EIG00041: 0.8522343 0.8796455 0.9022413 0.9596116 0.9596116 :EIG00046: 0.9783572 1.1288425 1.1331343 1.1331343 1.1676142 :EIG00051: 1.1895556 1.1951515 1.1959636 1.1959636 1.2329315 :EIG00056: 1.2329315 1.2870902 1.4078469 1.4078469 1.4771408 :EIG00061: 1.5350610 1.5642184 1.5783584 1.5904405 1.5904405 :EIG00066: 1.6492783 1.8968930 1.9006953 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303431 0.344904 2.00000000 :BAN00027: 27 0.318746 0.361851 2.00000000 :BAN00028: 28 0.335060 0.394323 2.00000000 :BAN00029: 29 0.367850 0.420270 2.00000000 :BAN00030: 30 0.402590 0.457537 2.00000000 :BAN00031: 31 0.411948 0.497300 2.00000000 :BAN00032: 32 0.425957 0.502821 2.00000000 :BAN00033: 33 0.449890 0.531550 1.94044578 :BAN00034: 34 0.462436 0.532298 1.86452651 :BAN00035: 35 0.479365 0.606048 0.12713039 :BAN00036: 36 0.486244 0.633022 0.06789732 :BAN00037: 37 0.561398 0.719160 0.00000000 :BAN00038: 38 0.568738 0.725793 0.00000000 :BAN00039: 39 0.688499 0.842991 0.00000000 :BAN00040: 40 0.754840 0.907332 0.00000000 :BAN00041: 41 0.839291 0.960763 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1990 0.3780 0.0240 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218377 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034209 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1746 0.0268 2.1247 4.3083 0.0000 1.2826 1.2665 1.1784 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0983 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.061841 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803765 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5727 0.3161 0.0572 0.4210 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.317594 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426534734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1965789443 = 26.1823922516 sum_i Sigma_oo(i)*n(i)/2= 81.9723722363 *n/2= 81.9563060685 :EORB -0.699667043582 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326032896 Ry :2S 001: 2S -431.308811402 Ry :2PP001: 2P* -406.201447464 Ry :2P 001: 2P -378.143526059 Ry :3S 001: 3S -90.233185938 Ry :3PP001: 3P* -79.700332843 Ry :3P 001: 3P -74.276904005 Ry :3DD001: 3D* -55.807510276 Ry :3D 001: 3D -54.651502837 Ry :4S 001: 4S -16.878453974 Ry :4PP001: 4P* -13.050362372 Ry :4P 001: 4P -11.920206766 Ry :4DD001: 4D* -5.670467556 Ry :4D 001: 4D -5.478401112 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280370256 Ry :2S 002: 2S -59.204980147 Ry :2PP002: 2P* -50.907149564 Ry :2P 002: 2P -49.989730459 Ry :3S 002: 3S -5.873763607 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.456 0.000 0.000 -454.456 :1S 003: 1S -860.107191692 Ry :2S 003: 2S -108.239840557 Ry :2PP003: 2P* -96.596371585 Ry :2P 003: 2P -93.909089750 Ry :3S 003: 3S -12.997023150 Ry :3PP003: 3P* -9.085994830 Ry :3P 003: 3P -8.716953589 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905505 0.000000 485343.554222 485746.459728 :RTO002: 2 6.069929 0.000000 15302.946011 15309.015940 :RTO003: 3 40.992878 0.000000 36570.167376 36611.160255 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2515295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700804 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333227 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698055 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349483 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026352 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015987 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002989 :DIS : CHARGE DISTANCE ( 0.0015987 for atom 2 spin 1) 0.0008019 :BIG check (qbig,qrms,qtot) 0.533D-03 0.730D-03 0.802D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66656 DISTAN 0.0001554 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0005030 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.9902 Expected 0.0688 Next 0.0642 All 0.9903 :INFO : Bounds 0.556D-01 0.200D+00 0.156D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.087 RED 0.990 PRED 0.069 NEXT 0.064 :INFO : DMIXM and Projections 0.556D-01 0.642D-01 :DIRP : |BROYD|= 0.326D-03 |PRATT|= 0.185D-03 ANGLE= 59.4 DEGREES :DIRB : |BROYD|= 0.819D-03 |PRATT|= 0.129D-02 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349475 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983553 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.344 0.000 0.000 122.344 partial forces TOTAL FORCE 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 0.000 122.344 partial forces TOTAL FORCE WITH 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 122.344000000 partial forces ------- Ba122.scf0 -------- --------- :ITE753:753. 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 = 0.17805E+00 :EFG001: EFG = -8.27161 *10**21 V / m**2 V20 TOT/SRF= -7.16343 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13581 0.00000 0.00000 4.13581 0.00000 0.00000 0.00000 4.13581 0.00000 0.00000 4.13581 0.00000 0.00000 0.00000 -8.27161 0.00000 0.00000 -8.27161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.03860 *10**21 V / m**2 V20 TOT/SRF= 0.89945 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51930 0.00000 0.00000 -0.51930 0.00000 0.00000 0.00000 -0.51930 0.00000 0.00000 -0.51930 0.00000 0.00000 0.00000 1.03860 0.00000 0.00000 1.03860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33843 *10**21 V / m**2 V20 TOT/SRF= -0.29309 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16921 0.00000 0.00000 0.16921 0.00000 0.00000 0.00000 0.16921 0.00000 0.00000 0.16921 0.00000 0.00000 0.00000 -0.33843 0.00000 0.00000 -0.33843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.978 0.000 0.000 576.978 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116319E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116319E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047771E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857183E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857183E-03 :DEN : DENSITY INTEGRALS = -12241.309035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51977 -0.77971 -0.74005 v5,v5c,v5x -1.51977 -0.77971 -0.74005 :VZERY:v0,v0c,v0x -1.84197 -1.07957 -0.76240 v5,v5c,v5x -1.84197 -1.07957 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846293 -3.3846293 -3.3796258 -3.3796258 -3.3763927 :EIG00006: -3.3753106 -2.0033512 -2.0033283 -2.0033283 -2.0033183 :EIG00011: -2.0033183 -2.0032886 -2.0024580 -2.0023870 -2.0023311 :EIG00016: -2.0022395 -1.4608620 -0.4018178 -0.3578049 -0.3578049 :EIG00021: -0.3150896 -0.1766732 0.1965390 0.2982257 0.3116911 :EIG00026: 0.3116911 0.3519513 0.3781139 0.3781139 0.4543116 :EIG00031: 0.4582953 0.4971891 0.5175790 0.5175790 0.5411134 :EIG00036: 0.6199470 0.7191528 0.7257870 0.7257870 0.7897296 :EIG00041: 0.8522380 0.8796424 0.9022335 0.9596139 0.9596139 :EIG00046: 0.9783645 1.1288408 1.1331449 1.1331449 1.1676273 :EIG00051: 1.1895647 1.1951646 1.1959742 1.1959742 1.2329274 :EIG00056: 1.2329274 1.2870895 1.4078490 1.4078490 1.4771375 :EIG00061: 1.5350624 1.5642176 1.5783500 1.5904443 1.5904443 :EIG00066: 1.6492832 1.8968921 1.9006925 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303422 0.344899 2.00000000 :BAN00027: 27 0.318736 0.361842 2.00000000 :BAN00028: 28 0.335050 0.394314 2.00000000 :BAN00029: 29 0.367841 0.420256 2.00000000 :BAN00030: 30 0.402580 0.457530 2.00000000 :BAN00031: 31 0.411939 0.497284 2.00000000 :BAN00032: 32 0.425948 0.502819 2.00000000 :BAN00033: 33 0.449879 0.531541 1.94045654 :BAN00034: 34 0.462427 0.532289 1.86451549 :BAN00035: 35 0.479355 0.606046 0.12712820 :BAN00036: 36 0.486234 0.633018 0.06789976 :BAN00037: 37 0.561386 0.719153 0.00000000 :BAN00038: 38 0.568726 0.725787 0.00000000 :BAN00039: 39 0.688505 0.842990 0.00000000 :BAN00040: 40 0.754843 0.907337 0.00000000 :BAN00041: 41 0.839295 0.960764 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60089 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1990 0.3780 0.0240 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218183 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1746 0.0268 2.1247 4.3083 0.0000 1.2826 1.2666 1.1784 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0984 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.064548 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803769 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5727 0.3161 0.0572 0.4210 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.317647 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427178846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1965789443 = 26.1823922516 sum_i Sigma_oo(i)*n(i)/2= 81.9723722363 *n/2= 81.9563060685 :EORB -0.699667043582 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325999300 Ry :2S 001: 2S -431.308780311 Ry :2PP001: 2P* -406.201415845 Ry :2P 001: 2P -378.143494621 Ry :3S 001: 3S -90.233159474 Ry :3PP001: 3P* -79.700306154 Ry :3P 001: 3P -74.276877553 Ry :3DD001: 3D* -55.807483198 Ry :3D 001: 3D -54.651475842 Ry :4S 001: 4S -16.878433332 Ry :4PP001: 4P* -13.050341973 Ry :4P 001: 4P -11.920186682 Ry :4DD001: 4D* -5.670448176 Ry :4D 001: 4D -5.478381838 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280368059 Ry :2S 002: 2S -59.204984491 Ry :2PP002: 2P* -50.907152972 Ry :2P 002: 2P -49.989733950 Ry :3S 002: 3S -5.873775965 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.569 0.000 0.000 -454.569 :1S 003: 1S -860.107212726 Ry :2S 003: 2S -108.239860546 Ry :2PP003: 2P* -96.596391785 Ry :2P 003: 2P -93.909109923 Ry :3S 003: 3S -12.997039918 Ry :3PP003: 3P* -9.086011565 Ry :3P 003: 3P -8.716970260 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904348 0.000000 485343.552924 485746.457272 :RTO002: 2 6.069967 0.000000 15302.945871 15309.015839 :RTO003: 3 40.993123 0.000000 36570.167792 36611.160915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2514237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333886 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550602 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349475 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015367 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003221 :DIS : CHARGE DISTANCE ( 0.0015367 for atom 2 spin 1) 0.0007801 :BIG check (qbig,qrms,qtot) 0.512D-03 0.705D-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 15.66637 DISTAN 0.0001483 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004846 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.9588 Expected 0.0642 Next 0.0678 All 0.9632 :INFO : Bounds 0.577D-01 0.200D+00 0.147D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 4.187 RED 0.959 PRED 0.064 NEXT 0.068 :INFO : DMIXM and Projections 0.577D-01 0.678D-01 :DIRP : |BROYD|= 0.369D-04 |PRATT|= 0.188D-03 ANGLE= 60.6 DEGREES :DIRB : |BROYD|= 0.923D-04 |PRATT|= 0.129D-02 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349468 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026127 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983566 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.409 0.000 0.000 122.409 partial forces TOTAL FORCE 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 0.000 122.409 partial forces TOTAL FORCE WITH 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 122.409000000 partial forces ------- Ba122.scf0 -------- --------- :ITE754:754. 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 = 0.17805E+00 :EFG001: EFG = -8.27198 *10**21 V / m**2 V20 TOT/SRF= -7.16374 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13599 0.00000 0.00000 4.13599 0.00000 0.00000 0.00000 4.13599 0.00000 0.00000 4.13599 0.00000 0.00000 0.00000 -8.27198 0.00000 0.00000 -8.27198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.03792 *10**21 V / m**2 V20 TOT/SRF= 0.89886 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51896 0.00000 0.00000 -0.51896 0.00000 0.00000 0.00000 -0.51896 0.00000 0.00000 -0.51896 0.00000 0.00000 0.00000 1.03792 0.00000 0.00000 1.03792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33825 *10**21 V / m**2 V20 TOT/SRF= -0.29293 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16912 0.00000 0.00000 0.16912 0.00000 0.00000 0.00000 0.16912 0.00000 0.00000 0.16912 0.00000 0.00000 0.00000 -0.33825 0.00000 0.00000 -0.33825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.992 0.000 0.000 576.992 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116395E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047749E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857210E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857210E-03 :DEN : DENSITY INTEGRALS = -12241.308965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51976 -0.77971 -0.74005 v5,v5c,v5x -1.51976 -0.77971 -0.74005 :VZERY:v0,v0c,v0x -1.84197 -1.07957 -0.76240 v5,v5c,v5x -1.84197 -1.07957 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846313 -3.3846313 -3.3796277 -3.3796277 -3.3763934 :EIG00006: -3.3753113 -2.0033534 -2.0033304 -2.0033304 -2.0033205 :EIG00011: -2.0033205 -2.0032907 -2.0024601 -2.0023891 -2.0023332 :EIG00016: -2.0022417 -1.4608603 -0.4018166 -0.3578034 -0.3578034 :EIG00021: -0.3150905 -0.1766738 0.1965386 0.2982245 0.3116899 :EIG00026: 0.3116899 0.3519492 0.3781128 0.3781128 0.4543110 :EIG00031: 0.4582945 0.4971871 0.5175779 0.5175779 0.5411112 :EIG00036: 0.6199480 0.7191521 0.7257863 0.7257863 0.7897293 :EIG00041: 0.8522385 0.8796420 0.9022326 0.9596143 0.9596143 :EIG00046: 0.9783655 1.1288406 1.1331464 1.1331464 1.1676290 :EIG00051: 1.1895659 1.1951663 1.1959756 1.1959756 1.2329269 :EIG00056: 1.2329269 1.2870896 1.4078493 1.4078493 1.4771373 :EIG00061: 1.5350627 1.5642175 1.5783490 1.5904448 1.5904448 :EIG00066: 1.6492839 1.8968920 1.9006922 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303421 0.344898 2.00000000 :BAN00027: 27 0.318735 0.361841 2.00000000 :BAN00028: 28 0.335048 0.394313 2.00000000 :BAN00029: 29 0.367840 0.420255 2.00000000 :BAN00030: 30 0.402579 0.457529 2.00000000 :BAN00031: 31 0.411937 0.497282 2.00000000 :BAN00032: 32 0.425947 0.502818 2.00000000 :BAN00033: 33 0.449877 0.531540 1.94045805 :BAN00034: 34 0.462426 0.532288 1.86451406 :BAN00035: 35 0.479353 0.606046 0.12712795 :BAN00036: 36 0.486232 0.633017 0.06789994 :BAN00037: 37 0.561385 0.719152 0.00000000 :BAN00038: 38 0.568725 0.725786 0.00000000 :BAN00039: 39 0.688505 0.842990 0.00000000 :BAN00040: 40 0.754843 0.907338 0.00000000 :BAN00041: 41 0.839296 0.960765 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60088 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1990 0.3780 0.0240 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.218187 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034284 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1747 0.0268 2.1247 4.3083 0.0000 1.2826 1.2666 1.1785 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0984 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.064888 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803769 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5727 0.3161 0.0572 0.4210 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.317614 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427259122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1965789443 = 26.1823922516 sum_i Sigma_oo(i)*n(i)/2= 81.9723722363 *n/2= 81.9563060685 :EORB -0.699667043582 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325996374 Ry :2S 001: 2S -431.308777447 Ry :2PP001: 2P* -406.201412971 Ry :2P 001: 2P -378.143491750 Ry :3S 001: 3S -90.233156706 Ry :3PP001: 3P* -79.700303380 Ry :3P 001: 3P -74.276874786 Ry :3DD001: 3D* -55.807480417 Ry :3D 001: 3D -54.651473063 Ry :4S 001: 4S -16.878430831 Ry :4PP001: 4P* -13.050339489 Ry :4P 001: 4P -11.920184219 Ry :4DD001: 4D* -5.670445770 Ry :4D 001: 4D -5.478379440 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280367414 Ry :2S 002: 2S -59.204984795 Ry :2PP002: 2P* -50.907153137 Ry :2P 002: 2P -49.989734128 Ry :3S 002: 3S -5.873777518 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.578 0.000 0.000 -454.578 :1S 003: 1S -860.107216631 Ry :2S 003: 2S -108.239864019 Ry :2PP003: 2P* -96.596395344 Ry :2P 003: 2P -93.909113470 Ry :3S 003: 3S -12.997042155 Ry :3PP003: 3P* -9.086013790 Ry :3P 003: 3P -8.716972460 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904196 0.000000 485343.552871 485746.457067 :RTO002: 2 6.069974 0.000000 15302.945849 15309.015823 :RTO003: 3 40.993145 0.000000 36570.167860 36611.161005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2514101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349468 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026127 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015286 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003226 :DIS : CHARGE DISTANCE ( 0.0015286 for atom 2 spin 1) 0.0007762 :BIG check (qbig,qrms,qtot) 0.510D-03 0.701D-03 0.776D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66635 DISTAN 0.0001475 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004823 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 0.9949 Expected 0.0678 Next 0.0618 All 0.9953 :INFO : Bounds 0.580D-01 0.200D+00 0.162D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 4.310 RED 0.995 PRED 0.068 NEXT 0.062 :INFO : DMIXM and Projections 0.580D-01 0.618D-01 :DIRP : |BROYD|= 0.316D-03 |PRATT|= 0.193D-03 ANGLE= 110.4 DEGREES :DIRB : |BROYD|= 0.532D-03 |PRATT|= 0.129D-02 ANGLE= 120.4 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349531 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983568 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.414 0.000 0.000 122.414 partial forces TOTAL FORCE 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 0.000 122.414 partial forces TOTAL FORCE WITH 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 122.414000000 partial forces ------- Ba122.scf0 -------- --------- :ITE755:755. 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 = 0.17805E+00 :EFG001: EFG = -8.26744 *10**21 V / m**2 V20 TOT/SRF= -7.15981 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13372 0.00000 0.00000 4.13372 0.00000 0.00000 0.00000 4.13372 0.00000 0.00000 4.13372 0.00000 0.00000 0.00000 -8.26744 0.00000 0.00000 -8.26744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.03624 *10**21 V / m**2 V20 TOT/SRF= 0.89741 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51812 0.00000 0.00000 -0.51812 0.00000 0.00000 0.00000 -0.51812 0.00000 0.00000 -0.51812 0.00000 0.00000 0.00000 1.03624 0.00000 0.00000 1.03624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.33813 *10**21 V / m**2 V20 TOT/SRF= -0.29283 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16907 0.00000 0.00000 0.16907 0.00000 0.00000 0.00000 0.16907 0.00000 0.00000 0.16907 0.00000 0.00000 0.00000 -0.33813 0.00000 0.00000 -0.33813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.141 0.000 0.000 577.141 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115688E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046193E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046193E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857191E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857191E-03 :DEN : DENSITY INTEGRALS = -12241.309851 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51977 -0.77971 -0.74006 v5,v5c,v5x -1.51977 -0.77971 -0.74006 :VZERY:v0,v0c,v0x -1.84197 -1.07958 -0.76240 v5,v5c,v5x -1.84197 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846255 -3.3846255 -3.3796219 -3.3796219 -3.3763922 :EIG00006: -3.3753101 -2.0033483 -2.0033267 -2.0033267 -2.0033167 :EIG00011: -2.0033167 -2.0032857 -2.0024550 -2.0023857 -2.0023281 :EIG00016: -2.0022383 -1.4608612 -0.4018171 -0.3578037 -0.3578037 :EIG00021: -0.3150927 -0.1766762 0.1965373 0.2982261 0.3116915 :EIG00026: 0.3116915 0.3519545 0.3781132 0.3781132 0.4543121 :EIG00031: 0.4582963 0.4971924 0.5175801 0.5175801 0.5411181 :EIG00036: 0.6199471 0.7191513 0.7257869 0.7257869 0.7897287 :EIG00041: 0.8522374 0.8796430 0.9022338 0.9596146 0.9596146 :EIG00046: 0.9783661 1.1288406 1.1331456 1.1331456 1.1676286 :EIG00051: 1.1895659 1.1951657 1.1959752 1.1959752 1.2329272 :EIG00056: 1.2329272 1.2870883 1.4078490 1.4078490 1.4771337 :EIG00061: 1.5350619 1.5642175 1.5783503 1.5904449 1.5904449 :EIG00066: 1.6492844 1.8968924 1.9006925 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303422 0.344898 2.00000000 :BAN00027: 27 0.318736 0.361842 2.00000000 :BAN00028: 28 0.335050 0.394316 2.00000000 :BAN00029: 29 0.367841 0.420259 2.00000000 :BAN00030: 30 0.402581 0.457531 2.00000000 :BAN00031: 31 0.411940 0.497288 2.00000000 :BAN00032: 32 0.425949 0.502818 2.00000000 :BAN00033: 33 0.449881 0.531542 1.94045312 :BAN00034: 34 0.462429 0.532289 1.86451977 :BAN00035: 35 0.479357 0.606046 0.12712693 :BAN00036: 36 0.486236 0.633019 0.06790018 :BAN00037: 37 0.561389 0.719151 0.00000000 :BAN00038: 38 0.568729 0.725787 0.00000000 :BAN00039: 39 0.688504 0.842991 0.00000000 :BAN00040: 40 0.754843 0.907337 0.00000000 :BAN00041: 41 0.839295 0.960764 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60089 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0249 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1990 0.3780 0.0240 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.217541 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1746 0.0268 2.1247 4.3083 0.0000 1.2826 1.2665 1.1784 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0983 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.063553 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803785 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3125 1.5727 0.3161 0.0572 0.4210 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.318149 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427093654 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1965789443 = 26.1823922516 sum_i Sigma_oo(i)*n(i)/2= 81.9723722363 *n/2= 81.9563060685 :EORB -0.699667043582 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325979896 Ry :2S 001: 2S -431.308764522 Ry :2PP001: 2P* -406.201399270 Ry :2P 001: 2P -378.143478313 Ry :3S 001: 3S -90.233150410 Ry :3PP001: 3P* -79.700296771 Ry :3P 001: 3P -74.276868485 Ry :3DD001: 3D* -55.807473254 Ry :3D 001: 3D -54.651466011 Ry :4S 001: 4S -16.878430167 Ry :4PP001: 4P* -13.050338948 Ry :4P 001: 4P -11.920183874 Ry :4DD001: 4D* -5.670445726 Ry :4D 001: 4D -5.478379452 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280374937 Ry :2S 002: 2S -59.204986176 Ry :2PP002: 2P* -50.907155383 Ry :2P 002: 2P -49.989736295 Ry :3S 002: 3S -5.873773178 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.644 0.000 0.000 -454.644 :1S 003: 1S -860.107190874 Ry :2S 003: 2S -108.239844362 Ry :2PP003: 2P* -96.596374550 Ry :2P 003: 2P -93.909092826 Ry :3S 003: 3S -12.997037149 Ry :3PP003: 3P* -9.086008896 Ry :3P 003: 3P -8.716967832 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904409 0.000000 485343.551453 485746.455862 :RTO002: 2 6.069954 0.000000 15302.945948 15309.015902 :RTO003: 3 40.993249 0.000000 36570.167335 36611.160584 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2514400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333641 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349531 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001900 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015616 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003557 :DIS : CHARGE DISTANCE ( 0.0015616 for atom 2 spin 1) 0.0008049 :BIG check (qbig,qrms,qtot) 0.521D-03 0.719D-03 0.805D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66645 DISTAN 0.0001531 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004925 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.531D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 1.0299 Expected 0.0618 Next 0.3372 All 1.0218 :INFO : Bounds 0.567D-01 0.200D+00 0.297D+00 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 5.311 RED 1.030 PRED 0.062 NEXT 0.337 :INFO : DMIXM and Projections 0.567D-01 0.337D+00 :DIRP : |BROYD|= 0.543D-02 |PRATT|= 0.242D-03 ANGLE= 40.3 DEGREES :DIRB : |BROYD|= 0.155D-01 |PRATT|= 0.130D-02 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554565 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983561 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.497 0.000 0.000 122.497 partial forces TOTAL FORCE 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 0.000 122.497 partial forces TOTAL FORCE WITH 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 122.497000000 partial forces ------- Ba122.scf0 -------- --------- :ITE756:756. 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 = 0.17811E+00 :EFG001: EFG = -8.29664 *10**21 V / m**2 V20 TOT/SRF= -7.18510 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14832 0.00000 0.00000 4.14832 0.00000 0.00000 0.00000 4.14832 0.00000 0.00000 4.14832 0.00000 0.00000 0.00000 -8.29664 0.00000 0.00000 -8.29664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 0.94010 *10**21 V / m**2 V20 TOT/SRF= 0.81415 -0.03036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47005 0.00000 0.00000 -0.47005 0.00000 0.00000 0.00000 -0.47005 0.00000 0.00000 -0.47005 0.00000 0.00000 0.00000 0.94010 0.00000 0.00000 0.94010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.29356 *10**21 V / m**2 V20 TOT/SRF= -0.25423 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14678 0.00000 0.00000 0.14678 0.00000 0.00000 0.00000 0.14678 0.00000 0.00000 0.14678 0.00000 0.00000 0.00000 -0.29356 0.00000 0.00000 -0.29356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.867 0.000 0.000 578.867 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122857E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122857E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037845E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861835E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861835E-03 :DEN : DENSITY INTEGRALS = -12241.298903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51968 -0.77965 -0.74003 v5,v5c,v5x -1.51968 -0.77965 -0.74003 :VZERY:v0,v0c,v0x -1.84196 -1.07952 -0.76244 v5,v5c,v5x -1.84196 -1.07952 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848940 -3.3848940 -3.3798912 -3.3798912 -3.3765342 :EIG00006: -3.3754522 -2.0034358 -2.0034250 -2.0034250 -2.0034150 :EIG00011: -2.0034150 -2.0033732 -2.0025436 -2.0024871 -2.0024167 :EIG00016: -2.0023397 -1.4607829 -0.4017451 -0.3577403 -0.3577403 :EIG00021: -0.3151339 -0.1766990 0.1964985 0.2980917 0.3115754 :EIG00026: 0.3115754 0.3517167 0.3780296 0.3780296 0.4542278 :EIG00031: 0.4581856 0.4969446 0.5174477 0.5174477 0.5408408 :EIG00036: 0.6200136 0.7190976 0.7257197 0.7257197 0.7897243 :EIG00041: 0.8522656 0.8796103 0.9021437 0.9596275 0.9596275 :EIG00046: 0.9784067 1.1288401 1.1332041 1.1332041 1.1677140 :EIG00051: 1.1896121 1.1952575 1.1960389 1.1960389 1.2329034 :EIG00056: 1.2329034 1.2870901 1.4078504 1.4078504 1.4771259 :EIG00061: 1.5350812 1.5642240 1.5782639 1.5904542 1.5904542 :EIG00066: 1.6493165 1.8969032 1.9006724 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303312 0.344870 2.00000000 :BAN00027: 27 0.318618 0.361743 2.00000000 :BAN00028: 28 0.334916 0.394184 2.00000000 :BAN00029: 29 0.367740 0.420044 2.00000000 :BAN00030: 30 0.402452 0.457407 2.00000000 :BAN00031: 31 0.411795 0.497039 2.00000000 :BAN00032: 32 0.425807 0.502781 2.00000000 :BAN00033: 33 0.449709 0.531411 1.94066600 :BAN00034: 34 0.462277 0.532159 1.86435611 :BAN00035: 35 0.479173 0.606005 0.12710719 :BAN00036: 36 0.486073 0.632953 0.06787071 :BAN00037: 37 0.561198 0.719098 0.00000000 :BAN00038: 38 0.568531 0.725720 0.00000000 :BAN00039: 39 0.688542 0.842974 0.00000000 :BAN00040: 40 0.754855 0.907371 0.00000000 :BAN00041: 41 0.839320 0.960775 0.00000000 Energy to separate low and high energystates: 0.12960 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00825 :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 = 0.60073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2483 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1988 0.3779 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.219122 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1760 0.0268 2.1247 4.3083 0.0000 1.2826 1.2672 1.1789 2.4474 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3152 6.0997 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.098090 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803465 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0029 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3124 1.5724 0.3160 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.315320 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434303642 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1965789443 = 26.1823922516 sum_i Sigma_oo(i)*n(i)/2= 81.9723722363 *n/2= 81.9563060685 :EORB -0.699667043582 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325822870 Ry :2S 001: 2S -431.308612775 Ry :2PP001: 2P* -406.201246450 Ry :2P 001: 2P -378.143325864 Ry :3S 001: 3S -90.233008856 Ry :3PP001: 3P* -79.700154692 Ry :3P 001: 3P -74.276727029 Ry :3DD001: 3D* -55.807330298 Ry :3D 001: 3D -54.651323258 Ry :4S 001: 4S -16.878310325 Ry :4PP001: 4P* -13.050220390 Ry :4P 001: 4P -11.920066857 Ry :4DD001: 4D* -5.670332421 Ry :4D 001: 4D -5.478266682 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280513294 Ry :2S 002: 2S -59.205192690 Ry :2PP002: 2P* -50.907353203 Ry :2P 002: 2P -49.989934871 Ry :3S 002: 3S -5.874005934 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.092 0.000 0.000 -456.092 :1S 003: 1S -860.107410007 Ry :2S 003: 2S -108.240032756 Ry :2PP003: 2P* -96.596569107 Ry :2P 003: 2P -93.909286574 Ry :3S 003: 3S -12.997136926 Ry :3PP003: 3P* -9.086108078 Ry :3P 003: 3P -8.717065399 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895411 0.000000 485343.547142 485746.442554 :RTO002: 2 6.070495 0.000000 15302.945709 15309.016204 :RTO003: 3 40.993718 0.000000 36570.173693 36611.167411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495543 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554565 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001839 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002092 :DIS : CHARGE DISTANCE ( 0.0002092 for atom 3 spin 1) 0.0001807 :BIG check (qbig,qrms,qtot) 0.697D-04 0.130D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66492 DISTAN 0.0001113 :CHARG: CLM CHARGE TOTAL 6.83097 DISTAN 0.0001416 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.5525 Expected 0.3372 Next 0.9917 All 0.3097 :INFO : Bounds 0.113D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.905 RED 0.552 PRED 0.337 NEXT 0.992 :INFO : DMIXM and Projections 0.101D+00 0.992D+00 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.289D-03 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.894D-03 |PRATT|= 0.713D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698353 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025400 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983879 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.775 0.000 0.000 122.775 partial forces TOTAL FORCE 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 0.000 122.775 partial forces TOTAL FORCE WITH 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 122.775000000 partial forces ------- Ba122.scf0 -------- --------- :ITE757:757. 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 = 0.17809E+00 :EFG001: EFG = -8.29389 *10**21 V / m**2 V20 TOT/SRF= -7.18272 -0.04175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14694 0.00000 0.00000 4.14694 0.00000 0.00000 0.00000 4.14694 0.00000 0.00000 4.14694 0.00000 0.00000 0.00000 -8.29389 0.00000 0.00000 -8.29389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.94689 *10**21 V / m**2 V20 TOT/SRF= 0.82003 -0.03033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47344 0.00000 0.00000 -0.47344 0.00000 0.00000 0.00000 -0.47344 0.00000 0.00000 -0.47344 0.00000 0.00000 0.00000 0.94689 0.00000 0.00000 0.94689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.29587 *10**21 V / m**2 V20 TOT/SRF= -0.25624 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14794 0.00000 0.00000 0.14794 0.00000 0.00000 0.00000 0.14794 0.00000 0.00000 0.14794 0.00000 0.00000 0.00000 -0.29587 0.00000 0.00000 -0.29587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.193 0.000 0.000 578.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122426E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122426E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037569E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861885E-03 :DEN : DENSITY INTEGRALS = -12241.299172 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51971 -0.77968 -0.74003 v5,v5c,v5x -1.51971 -0.77968 -0.74003 :VZERY:v0,v0c,v0x -1.84197 -1.07952 -0.76245 v5,v5c,v5x -1.84197 -1.07952 -0.76245 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848825 -3.3848825 -3.3798798 -3.3798798 -3.3765357 :EIG00006: -3.3754538 -2.0034080 -2.0033963 -2.0033963 -2.0033863 :EIG00011: -2.0033863 -2.0033453 -2.0025157 -2.0024581 -2.0023888 :EIG00016: -2.0023107 -1.4608101 -0.4017630 -0.3577666 -0.3577666 :EIG00021: -0.3151197 -0.1766902 0.1965022 0.2981063 0.3115846 :EIG00026: 0.3115846 0.3517336 0.3780403 0.3780403 0.4542272 :EIG00031: 0.4581891 0.4969613 0.5174545 0.5174545 0.5408548 :EIG00036: 0.6199947 0.7191033 0.7257211 0.7257211 0.7897289 :EIG00041: 0.8522551 0.8796123 0.9021566 0.9596208 0.9596208 :EIG00046: 0.9783850 1.1288397 1.1331786 1.1331786 1.1676870 :EIG00051: 1.1895932 1.1952314 1.1960180 1.1960180 1.2329068 :EIG00056: 1.2329068 1.2870841 1.4078451 1.4078451 1.4771320 :EIG00061: 1.5350785 1.5642235 1.5782733 1.5904422 1.5904422 :EIG00066: 1.6493038 1.8969075 1.9006793 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303321 0.344877 2.00000000 :BAN00027: 27 0.318629 0.361754 2.00000000 :BAN00028: 28 0.334928 0.394195 2.00000000 :BAN00029: 29 0.367751 0.420057 2.00000000 :BAN00030: 30 0.402464 0.457412 2.00000000 :BAN00031: 31 0.411806 0.497056 2.00000000 :BAN00032: 32 0.425814 0.502780 2.00000000 :BAN00033: 33 0.449717 0.531419 1.94065266 :BAN00034: 34 0.462282 0.532167 1.86437650 :BAN00035: 35 0.479180 0.606001 0.12711048 :BAN00036: 36 0.486081 0.632950 0.06786035 :BAN00037: 37 0.561206 0.719103 0.00000000 :BAN00038: 38 0.568541 0.725721 0.00000000 :BAN00039: 39 0.688527 0.842972 0.00000000 :BAN00040: 40 0.754845 0.907356 0.00000000 :BAN00041: 41 0.839308 0.960768 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00826 :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 = 0.60075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2483 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3780 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.218335 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1756 0.0268 2.1247 4.3083 0.0000 1.2824 1.2649 1.1817 2.4467 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0993 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.126862 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803467 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3575 9.9596 -2.0029 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5724 0.3161 0.0572 0.4208 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.301885 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434714600 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2057222904 = 26.1837361358 sum_i Sigma_oo(i)*n(i)/2= 81.9807767136 *n/2= 82.0078620643 :EORB -0.70590158864 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325870867 Ry :2S 001: 2S -431.308658980 Ry :2PP001: 2P* -406.201293039 Ry :2P 001: 2P -378.143372321 Ry :3S 001: 3S -90.233051356 Ry :3PP001: 3P* -79.700197379 Ry :3P 001: 3P -74.276769507 Ry :3DD001: 3D* -55.807373312 Ry :3D 001: 3D -54.651366202 Ry :4S 001: 4S -16.878347007 Ry :4PP001: 4P* -13.050256803 Ry :4P 001: 4P -11.920102930 Ry :4DD001: 4D* -5.670367708 Ry :4D 001: 4D -5.478301853 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280520021 Ry :2S 002: 2S -59.205198448 Ry :2PP002: 2P* -50.907359332 Ry :2P 002: 2P -49.989940964 Ry :3S 002: 3S -5.873999753 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.712 0.000 0.000 -455.712 :1S 003: 1S -860.107351599 Ry :2S 003: 2S -108.239982190 Ry :2PP003: 2P* -96.596517030 Ry :2P 003: 2P -93.909234697 Ry :3S 003: 3S -12.997107105 Ry :3PP003: 3P* -9.086078439 Ry :3P 003: 3P -8.717036149 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894964 0.000000 485343.548324 485746.443288 :RTO002: 2 6.069639 0.000000 15302.945947 15309.015585 :RTO003: 3 40.995081 0.000000 36570.172774 36611.167855 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504876 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343006 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026584 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698353 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348137 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025400 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000699 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006657 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001758 :DIS : CHARGE DISTANCE ( 0.0006657 for atom 2 spin 1) 0.0003506 :BIG check (qbig,qrms,qtot) 0.222D-03 0.309D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66501 DISTAN 0.0001203 :CHARG: CLM CHARGE TOTAL 6.83097 DISTAN 0.0002079 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 1.2897 Expected 0.9917 Next 0.5622 All 1.4161 :INFO : Bounds 0.712D-01 0.200D+00 0.178D+00 0.712D-01 :DIRM : MEMORY 8/8 RESCALE 4.712 RED 1.290 PRED 0.992 NEXT 0.562 :INFO : DMIXM and Projections 0.712D-01 0.562D+00 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.212D-03 ANGLE= 59.3 DEGREES :DIRB : |BROYD|= 0.585D-03 |PRATT|= 0.708D-03 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554825 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347998 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025500 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.991241 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.481 0.000 0.000 122.481 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 0.000 122.481 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 122.481000000 partial forces ------- Ba122.scf0 -------- --------- :ITE758:758. 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 = 0.17808E+00 :EFG001: EFG = -8.29250 *10**21 V / m**2 V20 TOT/SRF= -7.18151 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14625 0.00000 0.00000 4.14625 0.00000 0.00000 0.00000 4.14625 0.00000 0.00000 4.14625 0.00000 0.00000 0.00000 -8.29250 0.00000 0.00000 -8.29250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.94436 *10**21 V / m**2 V20 TOT/SRF= 0.81784 -0.03033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47218 0.00000 0.00000 -0.47218 0.00000 0.00000 0.00000 -0.47218 0.00000 0.00000 -0.47218 0.00000 0.00000 0.00000 0.94436 0.00000 0.00000 0.94436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.29439 *10**21 V / m**2 V20 TOT/SRF= -0.25495 -0.00689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14719 0.00000 0.00000 0.14719 0.00000 0.00000 0.00000 0.14719 0.00000 0.00000 0.14719 0.00000 0.00000 0.00000 -0.29439 0.00000 0.00000 -0.29439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.998 0.000 0.000 577.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122379E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122379E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036843E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861741E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861741E-03 :DEN : DENSITY INTEGRALS = -12241.297718 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51972 -0.77969 -0.74003 v5,v5c,v5x -1.51972 -0.77969 -0.74003 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76245 v5,v5c,v5x -1.84197 -1.07953 -0.76245 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849084 -3.3849084 -3.3799058 -3.3799058 -3.3765637 :EIG00006: -3.3754818 -2.0033902 -2.0033797 -2.0033797 -2.0033697 :EIG00011: -2.0033697 -2.0033275 -2.0024978 -2.0024419 -2.0023710 :EIG00016: -2.0022945 -1.4608222 -0.4017696 -0.3577782 -0.3577782 :EIG00021: -0.3151130 -0.1766855 0.1964999 0.2980989 0.3115766 :EIG00026: 0.3115766 0.3517195 0.3780386 0.3780386 0.4542117 :EIG00031: 0.4581713 0.4969405 0.5174418 0.5174418 0.5408339 :EIG00036: 0.6199887 0.7191015 0.7257147 0.7257147 0.7897314 :EIG00041: 0.8522489 0.8796083 0.9021513 0.9596174 0.9596174 :EIG00046: 0.9783763 1.1288398 1.1331666 1.1331666 1.1676759 :EIG00051: 1.1895832 1.1952205 1.1960083 1.1960083 1.2329080 :EIG00056: 1.2329080 1.2870801 1.4078408 1.4078408 1.4771318 :EIG00061: 1.5350754 1.5642257 1.5782724 1.5904346 1.5904346 :EIG00066: 1.6492974 1.8969094 1.9006791 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303314 0.344880 2.00000000 :BAN00027: 27 0.318622 0.361751 2.00000000 :BAN00028: 28 0.334922 0.394184 2.00000000 :BAN00029: 29 0.367747 0.420041 2.00000000 :BAN00030: 30 0.402454 0.457393 2.00000000 :BAN00031: 31 0.411795 0.497035 2.00000000 :BAN00032: 32 0.425801 0.502775 2.00000000 :BAN00033: 33 0.449699 0.531408 1.94066520 :BAN00034: 34 0.462264 0.532156 1.86437824 :BAN00035: 35 0.479159 0.605992 0.12710879 :BAN00036: 36 0.486065 0.632942 0.06784488 :BAN00037: 37 0.561187 0.719101 0.00000000 :BAN00038: 38 0.568523 0.725715 0.00000000 :BAN00039: 39 0.688519 0.842967 0.00000000 :BAN00040: 40 0.754838 0.907348 0.00000000 :BAN00041: 41 0.839302 0.960764 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00824 :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 = 0.60073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2483 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3780 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.218651 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035345 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1758 0.0268 2.1247 4.3083 0.0000 1.2824 1.2649 1.1818 2.4467 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0995 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.126070 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803403 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5302 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3575 9.9596 -2.0029 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5723 0.3161 0.0572 0.4208 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.301845 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434983771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2057222904 = 26.1837361358 sum_i Sigma_oo(i)*n(i)/2= 81.9807767136 *n/2= 82.0078620643 :EORB -0.70590158864 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325885672 Ry :2S 001: 2S -431.308674109 Ry :2PP001: 2P* -406.201308079 Ry :2P 001: 2P -378.143387390 Ry :3S 001: 3S -90.233067325 Ry :3PP001: 3P* -79.700213311 Ry :3P 001: 3P -74.276785472 Ry :3DD001: 3D* -55.807389167 Ry :3D 001: 3D -54.651382070 Ry :4S 001: 4S -16.878363113 Ry :4PP001: 4P* -13.050272861 Ry :4P 001: 4P -11.920118945 Ry :4DD001: 4D* -5.670383525 Ry :4D 001: 4D -5.478317646 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280582597 Ry :2S 002: 2S -59.205254316 Ry :2PP002: 2P* -50.907416477 Ry :2P 002: 2P -49.989997987 Ry :3S 002: 3S -5.874028112 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.608 0.000 0.000 -455.608 :1S 003: 1S -860.107325532 Ry :2S 003: 2S -108.239958170 Ry :2PP003: 2P* -96.596492614 Ry :2P 003: 2P -93.909210334 Ry :3S 003: 3S -12.997089415 Ry :3PP003: 3P* -9.086060855 Ry :3P 003: 3P -8.717018704 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895474 0.000000 485343.548264 485746.443737 :RTO002: 2 6.069614 0.000000 15302.946549 15309.016163 :RTO003: 3 40.994800 0.000000 36570.172605 36611.167406 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344589 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554825 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347998 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025500 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001408 :DIS : CHARGE DISTANCE ( 0.0004692 for atom 2 spin 1) 0.0002563 :BIG check (qbig,qrms,qtot) 0.156D-03 0.220D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66500 DISTAN 0.0001163 :CHARG: CLM CHARGE TOTAL 6.83097 DISTAN 0.0001703 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.8960 Expected 0.5622 Next 0.3939 All 0.8319 :INFO : Bounds 0.856D-01 0.200D+00 0.254D+00 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 4.480 RED 0.896 PRED 0.562 NEXT 0.394 :INFO : DMIXM and Projections 0.856D-01 0.394D+00 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.234D-03 ANGLE= 26.3 DEGREES :DIRB : |BROYD|= 0.401D-02 |PRATT|= 0.705D-03 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555219 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697669 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347733 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025823 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.991277 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.390 0.000 0.000 122.390 partial forces TOTAL FORCE 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 0.000 122.390 partial forces TOTAL FORCE WITH 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 122.390000000 partial forces ------- Ba122.scf0 -------- --------- :ITE759:759. 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 = 0.17806E+00 :EFG001: EFG = -8.27764 *10**21 V / m**2 V20 TOT/SRF= -7.16865 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13882 0.00000 0.00000 4.13882 0.00000 0.00000 0.00000 4.13882 0.00000 0.00000 4.13882 0.00000 0.00000 0.00000 -8.27764 0.00000 0.00000 -8.27764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51041E+00 :EFG002: EFG = 0.97303 *10**21 V / m**2 V20 TOT/SRF= 0.84267 -0.03027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48652 0.00000 0.00000 -0.48652 0.00000 0.00000 0.00000 -0.48652 0.00000 0.00000 -0.48652 0.00000 0.00000 0.00000 0.97303 0.00000 0.00000 0.97303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.30289 *10**21 V / m**2 V20 TOT/SRF= -0.26231 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15144 0.00000 0.00000 0.15144 0.00000 0.00000 0.00000 0.15144 0.00000 0.00000 0.15144 0.00000 0.00000 0.00000 -0.30289 0.00000 0.00000 -0.30289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.715 0.000 0.000 577.715 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119427E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119427E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035949E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859800E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859800E-03 :DEN : DENSITY INTEGRALS = -12241.296174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51977 -0.77973 -0.74004 v5,v5c,v5x -1.51977 -0.77973 -0.74004 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76244 v5,v5c,v5x -1.84200 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849186 -3.3849186 -3.3799163 -3.3799163 -3.3766283 :EIG00006: -3.3755465 -2.0033351 -2.0033250 -2.0033250 -2.0033150 :EIG00011: -2.0033150 -2.0032725 -2.0024424 -2.0023872 -2.0023155 :EIG00016: -2.0022398 -1.4608551 -0.4017921 -0.3578051 -0.3578051 :EIG00021: -0.3150948 -0.1766738 0.1965011 0.2981060 0.3115697 :EIG00026: 0.3115697 0.3517316 0.3780430 0.3780430 0.4541807 :EIG00031: 0.4581345 0.4969392 0.5174273 0.5174273 0.5408402 :EIG00036: 0.6199697 0.7191082 0.7257084 0.7257084 0.7897374 :EIG00041: 0.8522318 0.8796009 0.9021535 0.9596117 0.9596117 :EIG00046: 0.9783618 1.1288371 1.1331375 1.1331375 1.1676427 :EIG00051: 1.1895560 1.1951855 1.1959803 1.1959803 1.2329160 :EIG00056: 1.2329160 1.2870758 1.4078332 1.4078332 1.4771283 :EIG00061: 1.5350671 1.5642288 1.5782848 1.5904195 1.5904195 :EIG00066: 1.6492816 1.8969091 1.9006818 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303308 0.344888 2.00000000 :BAN00027: 27 0.318620 0.361760 2.00000000 :BAN00028: 28 0.334925 0.394175 2.00000000 :BAN00029: 29 0.367751 0.420040 2.00000000 :BAN00030: 30 0.402449 0.457359 2.00000000 :BAN00031: 31 0.411786 0.497034 2.00000000 :BAN00032: 32 0.425790 0.502772 2.00000000 :BAN00033: 33 0.449675 0.531397 1.94066475 :BAN00034: 34 0.462236 0.532145 1.86444910 :BAN00035: 35 0.479131 0.605977 0.12709893 :BAN00036: 36 0.486052 0.632935 0.06778722 :BAN00037: 37 0.561173 0.719108 0.00000000 :BAN00038: 38 0.568512 0.725708 0.00000000 :BAN00039: 39 0.688500 0.842957 0.00000000 :BAN00040: 40 0.754827 0.907332 0.00000000 :BAN00041: 41 0.839290 0.960759 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3780 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.218597 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1760 0.0268 2.1247 4.3082 0.0000 1.2825 1.2648 1.1817 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0997 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.109138 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803309 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5723 0.3161 0.0572 0.4208 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.302234 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434500133 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2057222904 = 26.1837361358 sum_i Sigma_oo(i)*n(i)/2= 81.9807767136 *n/2= 82.0078620643 :EORB -0.70590158864 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325947422 Ry :2S 001: 2S -431.308735544 Ry :2PP001: 2P* -406.201369529 Ry :2P 001: 2P -378.143448830 Ry :3S 001: 3S -90.233128155 Ry :3PP001: 3P* -79.700274191 Ry :3P 001: 3P -74.276846252 Ry :3DD001: 3D* -55.807450108 Ry :3D 001: 3D -54.651442986 Ry :4S 001: 4S -16.878417380 Ry :4PP001: 4P* -13.050326611 Ry :4P 001: 4P -11.920172108 Ry :4DD001: 4D* -5.670435091 Ry :4D 001: 4D -5.478368993 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280717333 Ry :2S 002: 2S -59.205357537 Ry :2PP002: 2P* -50.907524808 Ry :2P 002: 2P -49.990105849 Ry :3S 002: 3S -5.874059470 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.352 0.000 0.000 -455.352 :1S 003: 1S -860.107212957 Ry :2S 003: 2S -108.239860743 Ry :2PP003: 2P* -96.596392276 Ry :2P 003: 2P -93.909110379 Ry :3S 003: 3S -12.997031866 Ry :3PP003: 3P* -9.086003629 Ry :3P 003: 3P -8.716962217 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897974 0.000000 485343.549379 485746.447353 :RTO002: 2 6.069514 0.000000 15302.947980 15309.017494 :RTO003: 3 40.994201 0.000000 36570.170195 36611.164396 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2501011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346409 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025002 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555219 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697669 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347733 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025823 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002657 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000972 :DIS : CHARGE DISTANCE ( 0.0002657 for atom 2 spin 1) 0.0001542 :BIG check (qbig,qrms,qtot) 0.886D-04 0.127D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66569 DISTAN 0.0000670 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000779 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 0.5201 Expected 0.3939 Next 0.5847 All 0.4703 :INFO : Bounds 0.171D+00 0.200D+00 0.171D+00 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 4.194 RED 0.520 PRED 0.394 NEXT 0.585 :INFO : DMIXM and Projections 0.171D+00 0.585D+00 :DIRP : |BROYD|= 0.921D-03 |PRATT|= 0.253D-03 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.658D-03 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556229 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697570 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025465 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.991325 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.363 0.000 0.000 122.363 partial forces TOTAL FORCE 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 0.000 122.363 partial forces TOTAL FORCE WITH 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 122.363000000 partial forces ------- Ba122.scf0 -------- --------- :ITE760:760. 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 = 0.17806E+00 :EFG001: EFG = -8.26672 *10**21 V / m**2 V20 TOT/SRF= -7.15919 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13336 0.00000 0.00000 4.13336 0.00000 0.00000 0.00000 4.13336 0.00000 0.00000 4.13336 0.00000 0.00000 0.00000 -8.26672 0.00000 0.00000 -8.26672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 0.99690 *10**21 V / m**2 V20 TOT/SRF= 0.86334 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49845 0.00000 0.00000 -0.49845 0.00000 0.00000 0.00000 -0.49845 0.00000 0.00000 -0.49845 0.00000 0.00000 0.00000 0.99690 0.00000 0.00000 0.99690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.30830 *10**21 V / m**2 V20 TOT/SRF= -0.26700 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15415 0.00000 0.00000 0.15415 0.00000 0.00000 0.00000 0.15415 0.00000 0.00000 0.15415 0.00000 0.00000 0.00000 -0.30830 0.00000 0.00000 -0.30830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.707 0.000 0.000 577.707 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117321E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117321E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4032636E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4032636E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858526E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858526E-03 :DEN : DENSITY INTEGRALS = -12241.295715 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51980 -0.77974 -0.74006 v5,v5c,v5x -1.51980 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07957 -0.76244 v5,v5c,v5x -1.84201 -1.07957 -0.76244 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848975 -3.3848975 -3.3798951 -3.3798951 -3.3766532 :EIG00006: -3.3755714 -2.0033470 -2.0033361 -2.0033361 -2.0033261 :EIG00011: -2.0033261 -2.0032844 -2.0024540 -2.0023977 -2.0023271 :EIG00016: -2.0022503 -1.4608604 -0.4017979 -0.3578082 -0.3578082 :EIG00021: -0.3150995 -0.1766812 0.1964978 0.2981181 0.3115664 :EIG00026: 0.3115664 0.3517554 0.3780397 0.3780397 0.4541706 :EIG00031: 0.4581233 0.4969633 0.5174256 0.5174256 0.5408683 :EIG00036: 0.6199636 0.7191076 0.7257015 0.7257015 0.7897351 :EIG00041: 0.8522256 0.8795975 0.9021616 0.9596125 0.9596125 :EIG00046: 0.9783612 1.1288311 1.1331319 1.1331319 1.1676358 :EIG00051: 1.1895515 1.1951771 1.1959753 1.1959753 1.2329152 :EIG00056: 1.2329152 1.2870723 1.4078332 1.4078332 1.4771218 :EIG00061: 1.5350664 1.5642250 1.5782899 1.5904172 1.5904172 :EIG00066: 1.6492796 1.8969062 1.9006838 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303305 0.344885 2.00000000 :BAN00027: 27 0.318621 0.361765 2.00000000 :BAN00028: 28 0.334928 0.394177 2.00000000 :BAN00029: 29 0.367751 0.420055 2.00000000 :BAN00030: 30 0.402453 0.457349 2.00000000 :BAN00031: 31 0.411789 0.497058 2.00000000 :BAN00032: 32 0.425792 0.502772 2.00000000 :BAN00033: 33 0.449676 0.531395 1.94064762 :BAN00034: 34 0.462231 0.532144 1.86451196 :BAN00035: 35 0.479128 0.605973 0.12708778 :BAN00036: 36 0.486058 0.632934 0.06775265 :BAN00037: 37 0.561182 0.719108 0.00000000 :BAN00038: 38 0.568523 0.725702 0.00000000 :BAN00039: 39 0.688495 0.842954 0.00000000 :BAN00040: 40 0.754826 0.907328 0.00000000 :BAN00041: 41 0.839287 0.960756 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072185 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3780 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.218288 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1759 0.0268 2.1247 4.3082 0.0000 1.2826 1.2646 1.1816 2.4471 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0996 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.094469 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5723 0.3161 0.0572 0.4208 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.302770 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434658438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2057222904 = 26.1837361358 sum_i Sigma_oo(i)*n(i)/2= 81.9807767136 *n/2= 82.0078620643 :EORB -0.70590158864 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325959844 Ry :2S 001: 2S -431.308749169 Ry :2PP001: 2P* -406.201382918 Ry :2P 001: 2P -378.143462298 Ry :3S 001: 3S -90.233142897 Ry :3PP001: 3P* -79.700288891 Ry :3P 001: 3P -74.276860957 Ry :3DD001: 3D* -55.807464760 Ry :3D 001: 3D -54.651457646 Ry :4S 001: 4S -16.878429446 Ry :4PP001: 4P* -13.050338446 Ry :4P 001: 4P -11.920183682 Ry :4DD001: 4D* -5.670446042 Ry :4D 001: 4D -5.478379856 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280700282 Ry :2S 002: 2S -59.205348459 Ry :2PP002: 2P* -50.907514871 Ry :2P 002: 2P -49.990095987 Ry :3S 002: 3S -5.874053901 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.289 0.000 0.000 -455.289 :1S 003: 1S -860.107194652 Ry :2S 003: 2S -108.239851186 Ry :2PP003: 2P* -96.596381030 Ry :2P 003: 2P -93.909099353 Ry :3S 003: 3S -12.997042941 Ry :3PP003: 3P* -9.086014701 Ry :3P 003: 3P -8.716973598 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898532 0.000000 485343.549629 485746.448161 :RTO002: 2 6.069435 0.000000 15302.947777 15309.017212 :RTO003: 3 40.994616 0.000000 36570.168699 36611.163314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2501195 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697910 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345795 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556229 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697570 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025465 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002724 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000319 :DIS : CHARGE DISTANCE ( 0.0002724 for atom 2 spin 1) 0.0001305 :BIG check (qbig,qrms,qtot) 0.908D-04 0.123D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66613 DISTAN 0.0000383 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000594 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 0.6741 Expected 0.5847 Next 0.5014 All 0.7398 :INFO : Bounds 0.231D+00 0.200D+00 0.199D+00 0.199D+00 :DIRM : MEMORY 8/8 RESCALE 4.044 RED 0.674 PRED 0.585 NEXT 0.501 :INFO : DMIXM and Projections 0.199D+00 0.501D+00 :DIRP : |BROYD|= 0.418D-03 |PRATT|= 0.162D-03 ANGLE= 37.2 DEGREES :DIRB : |BROYD|= 0.100D-02 |PRATT|= 0.565D-03 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347388 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.991314 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.418 0.000 0.000 122.418 partial forces TOTAL FORCE 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 0.000 122.418 partial forces TOTAL FORCE WITH 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 122.418000000 partial forces ------- Ba122.scf0 -------- --------- :ITE761:761. 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 = 0.17805E+00 :EFG001: EFG = -8.26267 *10**21 V / m**2 V20 TOT/SRF= -7.15568 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13133 0.00000 0.00000 4.13133 0.00000 0.00000 0.00000 4.13133 0.00000 0.00000 4.13133 0.00000 0.00000 0.00000 -8.26267 0.00000 0.00000 -8.26267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.00954 *10**21 V / m**2 V20 TOT/SRF= 0.87429 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50477 0.00000 0.00000 -0.50477 0.00000 0.00000 0.00000 -0.50477 0.00000 0.00000 -0.50477 0.00000 0.00000 0.00000 1.00954 0.00000 0.00000 1.00954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31058 *10**21 V / m**2 V20 TOT/SRF= -0.26897 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15529 0.00000 0.00000 0.15529 0.00000 0.00000 0.00000 0.15529 0.00000 0.00000 0.15529 0.00000 0.00000 0.00000 -0.31058 0.00000 0.00000 -0.31058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.379 0.000 0.000 577.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116774E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116774E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029896E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857548E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857548E-03 :DEN : DENSITY INTEGRALS = -12241.293263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51981 -0.77974 -0.74007 v5,v5c,v5x -1.51981 -0.77974 -0.74007 :VZERY:v0,v0c,v0x -1.84202 -1.07957 -0.76244 v5,v5c,v5x -1.84202 -1.07957 -0.76244 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849196 -3.3849196 -3.3799174 -3.3799174 -3.3766986 :EIG00006: -3.3756169 -2.0033539 -2.0033419 -2.0033419 -2.0033320 :EIG00011: -2.0033320 -2.0032913 -2.0024609 -2.0024030 -2.0023340 :EIG00016: -2.0022556 -1.4608690 -0.4018054 -0.3578157 -0.3578157 :EIG00021: -0.3151007 -0.1766851 0.1964912 0.2981123 0.3115504 :EIG00026: 0.3115504 0.3517458 0.3780302 0.3780302 0.4541458 :EIG00031: 0.4580941 0.4969481 0.5174065 0.5174065 0.5408536 :EIG00036: 0.6199574 0.7191016 0.7256860 0.7256860 0.7897334 :EIG00041: 0.8522169 0.8795877 0.9021564 0.9596094 0.9596094 :EIG00046: 0.9783549 1.1288245 1.1331223 1.1331223 1.1676263 :EIG00051: 1.1895428 1.1951663 1.1959676 1.1959676 1.2329115 :EIG00056: 1.2329115 1.2870658 1.4078300 1.4078300 1.4771178 :EIG00061: 1.5350630 1.5642224 1.5782862 1.5904099 1.5904099 :EIG00066: 1.6492727 1.8969030 1.9006821 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303290 0.344881 2.00000000 :BAN00027: 27 0.318608 0.361757 2.00000000 :BAN00028: 28 0.334916 0.394162 2.00000000 :BAN00029: 29 0.367741 0.420039 2.00000000 :BAN00030: 30 0.402441 0.457320 2.00000000 :BAN00031: 31 0.411775 0.497043 2.00000000 :BAN00032: 32 0.425773 0.502766 2.00000000 :BAN00033: 33 0.449655 0.531378 1.94065523 :BAN00034: 34 0.462204 0.532126 1.86454629 :BAN00035: 35 0.479099 0.605960 0.12708022 :BAN00036: 36 0.486038 0.632920 0.06771826 :BAN00037: 37 0.561161 0.719102 0.00000000 :BAN00038: 38 0.568503 0.725686 0.00000000 :BAN00039: 39 0.688487 0.842945 0.00000000 :BAN00040: 40 0.754819 0.907321 0.00000000 :BAN00041: 41 0.839281 0.960751 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072166 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3780 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.219007 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1761 0.0268 2.1247 4.3082 0.0000 1.2827 1.2646 1.1815 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0998 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.086613 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5723 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.302517 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435549952 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2057222904 = 26.1837361358 sum_i Sigma_oo(i)*n(i)/2= 81.9807767136 *n/2= 82.0078620643 :EORB -0.70590158864 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325982975 Ry :2S 001: 2S -431.308771100 Ry :2PP001: 2P* -406.201405134 Ry :2P 001: 2P -378.143484417 Ry :3S 001: 3S -90.233161818 Ry :3PP001: 3P* -79.700307961 Ry :3P 001: 3P -74.276879859 Ry :3DD001: 3D* -55.807484110 Ry :3D 001: 3D -54.651476940 Ry :4S 001: 4S -16.878443679 Ry :4PP001: 4P* -13.050352465 Ry :4P 001: 4P -11.920197428 Ry :4DD001: 4D* -5.670459217 Ry :4D 001: 4D -5.478392944 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280716693 Ry :2S 002: 2S -59.205383150 Ry :2PP002: 2P* -50.907547502 Ry :2P 002: 2P -49.990128797 Ry :3S 002: 3S -5.874085677 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.073 0.000 0.000 -455.073 :1S 003: 1S -860.107191501 Ry :2S 003: 2S -108.239849831 Ry :2PP003: 2P* -96.596379229 Ry :2P 003: 2P -93.909097610 Ry :3S 003: 3S -12.997049138 Ry :3PP003: 3P* -9.086020902 Ry :3P 003: 3P -8.716979918 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898550 0.000000 485343.550570 485746.449120 :RTO002: 2 6.069385 0.000000 15302.947799 15309.017185 :RTO003: 3 40.994719 0.000000 36570.167995 36611.162715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498983 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347388 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000871 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0000871 for atom 2 spin 1) 0.0000457 :BIG check (qbig,qrms,qtot) 0.290D-04 0.403D-04 0.457D-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 15.66614 DISTAN 0.0000245 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000222 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 0.5236 Expected 0.5014 Next 0.3909 All 0.3982 :INFO : Bounds 0.399D+00 0.200D+00 0.256D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.746 RED 0.524 PRED 0.501 NEXT 0.391 :INFO : DMIXM and Projections 0.200D+00 0.391D+00 :DIRP : |BROYD|= 0.361D-03 |PRATT|= 0.963D-04 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.846D-03 |PRATT|= 0.224D-03 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.991349 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.306 0.000 0.000 122.306 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 0.000 122.306 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 122.306000000 partial forces ------- Ba122.scf0 -------- --------- :ITE762:762. 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 = 0.17805E+00 :EFG001: EFG = -8.26523 *10**21 V / m**2 V20 TOT/SRF= -7.15790 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13261 0.00000 0.00000 4.13261 0.00000 0.00000 0.00000 4.13261 0.00000 0.00000 4.13261 0.00000 0.00000 0.00000 -8.26523 0.00000 0.00000 -8.26523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.01969 *10**21 V / m**2 V20 TOT/SRF= 0.88308 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50985 0.00000 0.00000 -0.50985 0.00000 0.00000 0.00000 -0.50985 0.00000 0.00000 -0.50985 0.00000 0.00000 0.00000 1.01969 0.00000 0.00000 1.01969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31435 *10**21 V / m**2 V20 TOT/SRF= -0.27224 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15718 0.00000 0.00000 0.15718 0.00000 0.00000 0.00000 0.15718 0.00000 0.00000 0.15718 0.00000 0.00000 0.00000 -0.31435 0.00000 0.00000 -0.31435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.053 0.000 0.000 577.053 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117309E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117309E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029260E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856898E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856898E-03 :DEN : DENSITY INTEGRALS = -12241.292441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76244 v5,v5c,v5x -1.84201 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849232 -3.3849232 -3.3799210 -3.3799210 -3.3767055 :EIG00006: -3.3756238 -2.0033686 -2.0033534 -2.0033534 -2.0033434 :EIG00011: -2.0033434 -2.0033060 -2.0024757 -2.0024133 -2.0023488 :EIG00016: -2.0022659 -1.4608708 -0.4018107 -0.3578171 -0.3578171 :EIG00021: -0.3151042 -0.1766895 0.1964885 0.2981104 0.3115453 :EIG00026: 0.3115453 0.3517429 0.3780253 0.3780253 0.4541397 :EIG00031: 0.4580870 0.4969454 0.5174019 0.5174019 0.5408503 :EIG00036: 0.6199549 0.7190984 0.7256794 0.7256794 0.7897296 :EIG00041: 0.8522133 0.8795822 0.9021538 0.9596060 0.9596060 :EIG00046: 0.9783517 1.1288191 1.1331206 1.1331206 1.1676231 :EIG00051: 1.1895402 1.1951616 1.1959651 1.1959651 1.2329061 :EIG00056: 1.2329061 1.2870630 1.4078288 1.4078288 1.4771171 :EIG00061: 1.5350600 1.5642179 1.5782828 1.5904077 1.5904077 :EIG00066: 1.6492681 1.8968966 1.9006789 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303285 0.344876 2.00000000 :BAN00027: 27 0.318603 0.361753 2.00000000 :BAN00028: 28 0.334912 0.394159 2.00000000 :BAN00029: 29 0.367736 0.420035 2.00000000 :BAN00030: 30 0.402438 0.457313 2.00000000 :BAN00031: 31 0.411772 0.497040 2.00000000 :BAN00032: 32 0.425768 0.502763 2.00000000 :BAN00033: 33 0.449651 0.531374 1.94065217 :BAN00034: 34 0.462199 0.532122 1.86455332 :BAN00035: 35 0.479094 0.605956 0.12708044 :BAN00036: 36 0.486034 0.632915 0.06771407 :BAN00037: 37 0.561156 0.719098 0.00000000 :BAN00038: 38 0.568498 0.725679 0.00000000 :BAN00039: 39 0.688485 0.842941 0.00000000 :BAN00040: 40 0.754816 0.907319 0.00000000 :BAN00041: 41 0.839278 0.960748 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1988 0.3780 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.219959 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1761 0.0268 2.1247 4.3082 0.0000 1.2827 1.2646 1.1815 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0998 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.085383 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803333 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0029 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5723 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.301868 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435996088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2057222904 = 26.1837361358 sum_i Sigma_oo(i)*n(i)/2= 81.9807767136 *n/2= 82.0078620643 :EORB -0.70590158864 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326004018 Ry :2S 001: 2S -431.308788654 Ry :2PP001: 2P* -406.201423484 Ry :2P 001: 2P -378.143502499 Ry :3S 001: 3S -90.233172199 Ry :3PP001: 3P* -79.700318682 Ry :3P 001: 3P -74.276890238 Ry :3DD001: 3D* -55.807495453 Ry :3D 001: 3D -54.651488160 Ry :4S 001: 4S -16.878447217 Ry :4PP001: 4P* -13.050355812 Ry :4P 001: 4P -11.920200496 Ry :4DD001: 4D* -5.670461848 Ry :4D 001: 4D -5.478395496 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280662653 Ry :2S 002: 2S -59.205358817 Ry :2PP002: 2P* -50.907519119 Ry :2P 002: 2P -49.990100780 Ry :3S 002: 3S -5.874090542 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.854 0.000 0.000 -454.854 :1S 003: 1S -860.107212539 Ry :2S 003: 2S -108.239866838 Ry :2PP003: 2P* -96.596396825 Ry :2P 003: 2P -93.909115129 Ry :3S 003: 3S -12.997062233 Ry :3PP003: 3P* -9.086033950 Ry :3P 003: 3P -8.716992898 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898196 0.000000 485343.552200 485746.450397 :RTO002: 2 6.069368 0.000000 15302.947186 15309.016555 :RTO003: 3 40.994837 0.000000 36570.167754 36611.162592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498854 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000153 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000113 :DIS : CHARGE DISTANCE ( 0.0000153 for atom 2 spin 1) 0.0000117 :BIG check (qbig,qrms,qtot) 0.511D-05 0.867D-05 0.117D-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 15.66587 DISTAN 0.0000080 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000088 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 0.3639 Expected 0.3909 Next 0.4772 All 0.3862 :INFO : Bounds 0.400D+00 0.200D+00 0.210D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.558 RED 0.364 PRED 0.391 NEXT 0.477 :INFO : DMIXM and Projections 0.200D+00 0.477D+00 :DIRP : |BROYD|= 0.603D-04 |PRATT|= 0.300D-04 ANGLE= 25.8 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.858D-04 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557249 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697737 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347340 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025167 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.991347 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.199 0.000 0.000 122.199 partial forces TOTAL FORCE 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 0.000 122.199 partial forces TOTAL FORCE WITH 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 122.199000000 partial forces ------- Ba122.scf0 -------- --------- :ITE763:763. 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 = 0.17805E+00 :EFG001: EFG = -8.26565 *10**21 V / m**2 V20 TOT/SRF= -7.15826 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13282 0.00000 0.00000 4.13282 0.00000 0.00000 0.00000 4.13282 0.00000 0.00000 4.13282 0.00000 0.00000 0.00000 -8.26565 0.00000 0.00000 -8.26565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02267 *10**21 V / m**2 V20 TOT/SRF= 0.88566 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51134 0.00000 0.00000 -0.51134 0.00000 0.00000 0.00000 -0.51134 0.00000 0.00000 -0.51134 0.00000 0.00000 0.00000 1.02267 0.00000 0.00000 1.02267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31524 *10**21 V / m**2 V20 TOT/SRF= -0.27300 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15762 0.00000 0.00000 0.15762 0.00000 0.00000 0.00000 0.15762 0.00000 0.00000 0.15762 0.00000 0.00000 0.00000 -0.31524 0.00000 0.00000 -0.31524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.152 0.000 0.000 577.152 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117316E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117316E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029243E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856795E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856795E-03 :DEN : DENSITY INTEGRALS = -12241.292888 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76244 v5,v5c,v5x -1.84201 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849182 -3.3849182 -3.3799159 -3.3799159 -3.3766994 :EIG00006: -3.3756177 -2.0033659 -2.0033503 -2.0033503 -2.0033403 :EIG00011: -2.0033403 -2.0033033 -2.0024731 -2.0024101 -2.0023462 :EIG00016: -2.0022627 -1.4608725 -0.4018122 -0.3578184 -0.3578184 :EIG00021: -0.3151038 -0.1766892 0.1964895 0.2981121 0.3115479 :EIG00026: 0.3115479 0.3517457 0.3780268 0.3780268 0.4541433 :EIG00031: 0.4580913 0.4969493 0.5174050 0.5174050 0.5408545 :EIG00036: 0.6199545 0.7190999 0.7256817 0.7256817 0.7897293 :EIG00041: 0.8522133 0.8795832 0.9021549 0.9596051 0.9596051 :EIG00046: 0.9783511 1.1288195 1.1331196 1.1331196 1.1676213 :EIG00051: 1.1895389 1.1951597 1.1959634 1.1959634 1.2329062 :EIG00056: 1.2329062 1.2870641 1.4078281 1.4078281 1.4771171 :EIG00061: 1.5350594 1.5642173 1.5782838 1.5904076 1.5904076 :EIG00066: 1.6492676 1.8968955 1.9006783 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303287 0.344877 2.00000000 :BAN00027: 27 0.318605 0.361754 2.00000000 :BAN00028: 28 0.334914 0.394161 2.00000000 :BAN00029: 29 0.367738 0.420039 2.00000000 :BAN00030: 30 0.402440 0.457318 2.00000000 :BAN00031: 31 0.411774 0.497044 2.00000000 :BAN00032: 32 0.425772 0.502764 2.00000000 :BAN00033: 33 0.449655 0.531376 1.94065017 :BAN00034: 34 0.462203 0.532125 1.86455032 :BAN00035: 35 0.479099 0.605958 0.12708169 :BAN00036: 36 0.486037 0.632917 0.06771782 :BAN00037: 37 0.561160 0.719100 0.00000000 :BAN00038: 38 0.568502 0.725682 0.00000000 :BAN00039: 39 0.688485 0.842941 0.00000000 :BAN00040: 40 0.754816 0.907319 0.00000000 :BAN00041: 41 0.839278 0.960748 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3780 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.220013 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1761 0.0268 2.1247 4.3082 0.0000 1.2827 1.2646 1.1815 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0998 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.085767 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803338 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0029 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5723 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.301779 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435822808 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2057222904 = 26.1837361358 sum_i Sigma_oo(i)*n(i)/2= 81.9807767136 *n/2= 82.0078620643 :EORB -0.70590158864 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326008760 Ry :2S 001: 2S -431.308793071 Ry :2PP001: 2P* -406.201427969 Ry :2P 001: 2P -378.143506961 Ry :3S 001: 3S -90.233175977 Ry :3PP001: 3P* -79.700322491 Ry :3P 001: 3P -74.276894013 Ry :3DD001: 3D* -55.807499318 Ry :3D 001: 3D -54.651492013 Ry :4S 001: 4S -16.878450086 Ry :4PP001: 4P* -13.050358636 Ry :4P 001: 4P -11.920203265 Ry :4DD001: 4D* -5.670464497 Ry :4D 001: 4D -5.478398127 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280646977 Ry :2S 002: 2S -59.205345886 Ry :2PP002: 2P* -50.907505744 Ry :2P 002: 2P -49.990087446 Ry :3S 002: 3S -5.874084777 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.910 0.000 0.000 -454.910 :1S 003: 1S -860.107207503 Ry :2S 003: 2S -108.239862036 Ry :2PP003: 2P* -96.596391952 Ry :2P 003: 2P -93.909110266 Ry :3S 003: 3S -12.997059165 Ry :3PP003: 3P* -9.086030904 Ry :3P 003: 3P -8.716989890 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898367 0.000000 485343.552400 485746.450767 :RTO002: 2 6.069373 0.000000 15302.947039 15309.016412 :RTO003: 3 40.994808 0.000000 36570.167553 36611.162361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025292 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557249 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697737 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347340 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025167 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000343 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000117 :DIS : CHARGE DISTANCE ( 0.0000343 for atom 2 spin 1) 0.0000192 :BIG check (qbig,qrms,qtot) 0.114D-04 0.162D-04 0.192D-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 15.66587 DISTAN 0.0000050 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000105 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.9483 Expected 0.4772 Next 0.1513 All 1.1352 :INFO : Bounds 0.176D+00 0.200D+00 0.661D+00 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 3.509 RED 0.948 PRED 0.477 NEXT 0.151 :INFO : DMIXM and Projections 0.176D+00 0.151D+00 :DIRP : |BROYD|= 0.441D-04 |PRATT|= 0.162D-04 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.857D-04 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347316 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.991340 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.242 0.000 0.000 122.242 partial forces TOTAL FORCE 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 0.000 122.242 partial forces TOTAL FORCE WITH 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 122.242000000 partial forces ------- Ba122.scf0 -------- --------- :ITE764:764. 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 = 0.17804E+00 :EFG001: EFG = -8.26597 *10**21 V / m**2 V20 TOT/SRF= -7.15854 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13299 0.00000 0.00000 4.13299 0.00000 0.00000 0.00000 4.13299 0.00000 0.00000 4.13299 0.00000 0.00000 0.00000 -8.26597 0.00000 0.00000 -8.26597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02440 *10**21 V / m**2 V20 TOT/SRF= 0.88716 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51220 0.00000 0.00000 -0.51220 0.00000 0.00000 0.00000 -0.51220 0.00000 0.00000 -0.51220 0.00000 0.00000 0.00000 1.02440 0.00000 0.00000 1.02440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31547 *10**21 V / m**2 V20 TOT/SRF= -0.27320 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15773 0.00000 0.00000 0.15773 0.00000 0.00000 0.00000 0.15773 0.00000 0.00000 0.15773 0.00000 0.00000 0.00000 -0.31547 0.00000 0.00000 -0.31547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.196 0.000 0.000 577.196 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117348E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117348E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029085E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029085E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856697E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856697E-03 :DEN : DENSITY INTEGRALS = -12241.292794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76245 v5,v5c,v5x -1.84201 -1.07956 -0.76245 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849211 -3.3849211 -3.3799188 -3.3799188 -3.3767017 :EIG00006: -3.3756200 -2.0033631 -2.0033474 -2.0033474 -2.0033374 :EIG00011: -2.0033374 -2.0033005 -2.0024703 -2.0024071 -2.0023434 :EIG00016: -2.0022597 -1.4608746 -0.4018136 -0.3578203 -0.3578203 :EIG00021: -0.3151031 -0.1766887 0.1964893 0.2981110 0.3115471 :EIG00026: 0.3115471 0.3517436 0.3780266 0.3780266 0.4541420 :EIG00031: 0.4580898 0.4969466 0.5174037 0.5174037 0.5408519 :EIG00036: 0.6199539 0.7190999 0.7256814 0.7256814 0.7897294 :EIG00041: 0.8522124 0.8795828 0.9021539 0.9596042 0.9596042 :EIG00046: 0.9783499 1.1288197 1.1331179 1.1331179 1.1676193 :EIG00051: 1.1895371 1.1951578 1.1959616 1.1959616 1.2329062 :EIG00056: 1.2329062 1.2870642 1.4078271 1.4078271 1.4771169 :EIG00061: 1.5350588 1.5642174 1.5782836 1.5904066 1.5904066 :EIG00066: 1.6492666 1.8968948 1.9006775 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303286 0.344877 2.00000000 :BAN00027: 27 0.318605 0.361754 2.00000000 :BAN00028: 28 0.334913 0.394160 2.00000000 :BAN00029: 29 0.367737 0.420037 2.00000000 :BAN00030: 30 0.402439 0.457316 2.00000000 :BAN00031: 31 0.411773 0.497041 2.00000000 :BAN00032: 32 0.425771 0.502763 2.00000000 :BAN00033: 33 0.449653 0.531375 1.94065229 :BAN00034: 34 0.462201 0.532124 1.86454864 :BAN00035: 35 0.479097 0.605957 0.12708201 :BAN00036: 36 0.486036 0.632916 0.06771706 :BAN00037: 37 0.561158 0.719100 0.00000000 :BAN00038: 38 0.568500 0.725681 0.00000000 :BAN00039: 39 0.688484 0.842940 0.00000000 :BAN00040: 40 0.754815 0.907318 0.00000000 :BAN00041: 41 0.839277 0.960747 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3780 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.220151 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1761 0.0268 2.1247 4.3082 0.0000 1.2827 1.2646 1.1815 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0998 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.085921 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803329 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5723 0.3161 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.301693 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435834378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2057222904 = 26.1837361358 sum_i Sigma_oo(i)*n(i)/2= 81.9807767136 *n/2= 82.0078620643 :EORB -0.70590158864 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326012111 Ry :2S 001: 2S -431.308796346 Ry :2PP001: 2P* -406.201431257 Ry :2P 001: 2P -378.143510245 Ry :3S 001: 3S -90.233179152 Ry :3PP001: 3P* -79.700325671 Ry :3P 001: 3P -74.276897187 Ry :3DD001: 3D* -55.807502505 Ry :3D 001: 3D -54.651495198 Ry :4S 001: 4S -16.878453003 Ry :4PP001: 4P* -13.050361531 Ry :4P 001: 4P -11.920206135 Ry :4DD001: 4D* -5.670467301 Ry :4D 001: 4D -5.478400922 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280649148 Ry :2S 002: 2S -59.205348908 Ry :2PP002: 2P* -50.907508672 Ry :2P 002: 2P -49.990090382 Ry :3S 002: 3S -5.874087625 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.936 0.000 0.000 -454.936 :1S 003: 1S -860.107203897 Ry :2S 003: 2S -108.239858296 Ry :2PP003: 2P* -96.596388214 Ry :2P 003: 2P -93.909106528 Ry :3S 003: 3S -12.997056179 Ry :3PP003: 3P* -9.086027936 Ry :3P 003: 3P -8.716986942 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898449 0.000000 485343.552460 485746.450909 :RTO002: 2 6.069375 0.000000 15302.947054 15309.016429 :RTO003: 3 40.994757 0.000000 36570.167434 36611.162191 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347208 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347316 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025194 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0000142 for atom 2 spin 1) 0.0000071 :BIG check (qbig,qrms,qtot) 0.475D-05 0.651D-05 0.710D-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 15.66586 DISTAN 0.0000027 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000058 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 0.5483 Expected 0.1513 Next 0.1526 All 0.5570 :INFO : Bounds 0.316D+00 0.200D+00 0.655D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.468 RED 0.548 PRED 0.151 NEXT 0.153 :INFO : DMIXM and Projections 0.200D+00 0.153D+00 :DIRP : |BROYD|= 0.241D-04 |PRATT|= 0.981D-05 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.822D-04 |PRATT|= 0.541D-04 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697734 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347316 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.991345 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.260 0.000 0.000 122.260 partial forces TOTAL FORCE 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 0.000 122.260 partial forces TOTAL FORCE WITH 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 122.260000000 partial forces ------- Ba122.scf0 -------- --------- :ITE765:765. 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 = 0.17804E+00 :EFG001: EFG = -8.26617 *10**21 V / m**2 V20 TOT/SRF= -7.15871 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13308 0.00000 0.00000 4.13308 0.00000 0.00000 0.00000 4.13308 0.00000 0.00000 4.13308 0.00000 0.00000 0.00000 -8.26617 0.00000 0.00000 -8.26617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02551 *10**21 V / m**2 V20 TOT/SRF= 0.88812 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51275 0.00000 0.00000 -0.51275 0.00000 0.00000 0.00000 -0.51275 0.00000 0.00000 -0.51275 0.00000 0.00000 0.00000 1.02551 0.00000 0.00000 1.02551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31553 *10**21 V / m**2 V20 TOT/SRF= -0.27326 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15777 0.00000 0.00000 0.15777 0.00000 0.00000 0.00000 0.15777 0.00000 0.00000 0.15777 0.00000 0.00000 0.00000 -0.31553 0.00000 0.00000 -0.31553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.216 0.000 0.000 577.216 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117343E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117343E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029002E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856651E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856651E-03 :DEN : DENSITY INTEGRALS = -12241.292730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76245 v5,v5c,v5x -1.84201 -1.07956 -0.76245 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849215 -3.3849215 -3.3799192 -3.3799192 -3.3767024 :EIG00006: -3.3756207 -2.0033636 -2.0033479 -2.0033479 -2.0033379 :EIG00011: -2.0033379 -2.0033009 -2.0024707 -2.0024076 -2.0023438 :EIG00016: -2.0022602 -1.4608748 -0.4018138 -0.3578206 -0.3578206 :EIG00021: -0.3151031 -0.1766888 0.1964890 0.2981108 0.3115470 :EIG00026: 0.3115470 0.3517435 0.3780265 0.3780265 0.4541417 :EIG00031: 0.4580895 0.4969463 0.5174034 0.5174034 0.5408517 :EIG00036: 0.6199538 0.7190997 0.7256812 0.7256812 0.7897292 :EIG00041: 0.8522121 0.8795827 0.9021536 0.9596040 0.9596040 :EIG00046: 0.9783496 1.1288198 1.1331177 1.1331177 1.1676192 :EIG00051: 1.1895370 1.1951576 1.1959614 1.1959614 1.2329062 :EIG00056: 1.2329062 1.2870640 1.4078271 1.4078271 1.4771166 :EIG00061: 1.5350586 1.5642175 1.5782837 1.5904065 1.5904065 :EIG00066: 1.6492666 1.8968944 1.9006771 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303286 0.344877 2.00000000 :BAN00027: 27 0.318604 0.361754 2.00000000 :BAN00028: 28 0.334913 0.394160 2.00000000 :BAN00029: 29 0.367737 0.420037 2.00000000 :BAN00030: 30 0.402439 0.457316 2.00000000 :BAN00031: 31 0.411773 0.497041 2.00000000 :BAN00032: 32 0.425770 0.502763 2.00000000 :BAN00033: 33 0.449653 0.531375 1.94065234 :BAN00034: 34 0.462201 0.532123 1.86454895 :BAN00035: 35 0.479096 0.605957 0.12708196 :BAN00036: 36 0.486035 0.632916 0.06771675 :BAN00037: 37 0.561157 0.719100 0.00000000 :BAN00038: 38 0.568500 0.725681 0.00000000 :BAN00039: 39 0.688484 0.842940 0.00000000 :BAN00040: 40 0.754815 0.907318 0.00000000 :BAN00041: 41 0.839277 0.960747 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60051 :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: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.210998 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1775 0.0268 2.1247 4.3082 0.0000 1.2829 1.2637 1.1820 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3154 6.1012 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.054419 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5722 0.3161 0.0571 0.4207 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.296616 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435041623 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2043393901 = 26.1840102675 sum_i Sigma_oo(i)*n(i)/2= 81.9825616082 *n/2= 81.9785729967 :EORB -0.70179945735 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326010864 Ry :2S 001: 2S -431.308795321 Ry :2PP001: 2P* -406.201430179 Ry :2P 001: 2P -378.143509184 Ry :3S 001: 3S -90.233178609 Ry :3PP001: 3P* -79.700325105 Ry :3P 001: 3P -74.276896645 Ry :3DD001: 3D* -55.807501896 Ry :3D 001: 3D -54.651494598 Ry :4S 001: 4S -16.878452955 Ry :4PP001: 4P* -13.050361494 Ry :4P 001: 4P -11.920206116 Ry :4DD001: 4D* -5.670467310 Ry :4D 001: 4D -5.478400936 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280651368 Ry :2S 002: 2S -59.205350421 Ry :2PP002: 2P* -50.907510289 Ry :2P 002: 2P -49.990091990 Ry :3S 002: 3S -5.874088179 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.947 0.000 0.000 -454.947 :1S 003: 1S -860.107205119 Ry :2S 003: 2S -108.239859169 Ry :2PP003: 2P* -96.596389142 Ry :2P 003: 2P -93.909107449 Ry :3S 003: 3S -12.997056662 Ry :3PP003: 3P* -9.086028417 Ry :3P 003: 3P -8.716987418 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898106 0.000000 485343.552352 485746.450457 :RTO002: 2 6.069042 0.000000 15302.947082 15309.016124 :RTO003: 3 40.993118 0.000000 36570.167396 36611.160514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695771 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359882 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697734 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347316 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001551 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013863 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001713 :DIS : CHARGE DISTANCE ( 0.0013863 for atom 2 spin 1) 0.0006541 :BIG check (qbig,qrms,qtot) 0.462D-03 0.627D-03 0.654D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66586 DISTAN 0.0000553 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003151 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 40.8749 Expected 0.1526 Next 0.0106 All 53.1856 :INFO : Bounds 0.100D+00 0.200D+00 0.947D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.644 RED 40.875 PRED 0.153 NEXT 0.011 :INFO : DMIXM and Projections 0.100D+00 0.106D-01 :DIRP : |BROYD|= 0.479D-04 |PRATT|= 0.106D-03 ANGLE= 102.7 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.144D-02 ANGLE= 126.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557425 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697714 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347274 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986428 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.269 0.000 0.000 122.269 partial forces TOTAL FORCE 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 0.000 122.269 partial forces TOTAL FORCE WITH 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 122.269000000 partial forces ------- Ba122.scf0 -------- --------- :ITE766:766. 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 = 0.17804E+00 :EFG001: EFG = -8.26503 *10**21 V / m**2 V20 TOT/SRF= -7.15773 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13252 0.00000 0.00000 4.13252 0.00000 0.00000 0.00000 4.13252 0.00000 0.00000 4.13252 0.00000 0.00000 0.00000 -8.26503 0.00000 0.00000 -8.26503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02502 *10**21 V / m**2 V20 TOT/SRF= 0.88769 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51251 0.00000 0.00000 -0.51251 0.00000 0.00000 0.00000 -0.51251 0.00000 0.00000 -0.51251 0.00000 0.00000 0.00000 1.02502 0.00000 0.00000 1.02502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31553 *10**21 V / m**2 V20 TOT/SRF= -0.27325 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15776 0.00000 0.00000 0.15776 0.00000 0.00000 0.00000 0.15776 0.00000 0.00000 0.15776 0.00000 0.00000 0.00000 -0.31553 0.00000 0.00000 -0.31553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.118 0.000 0.000 577.118 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117231E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117231E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4028721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4028721E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856594E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856594E-03 :DEN : DENSITY INTEGRALS = -12241.292273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76245 v5,v5c,v5x -1.84201 -1.07956 -0.76245 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849265 -3.3849265 -3.3799243 -3.3799243 -3.3767115 :EIG00006: -3.3756298 -2.0033645 -2.0033488 -2.0033488 -2.0033388 :EIG00011: -2.0033388 -2.0033018 -2.0024716 -2.0024085 -2.0023447 :EIG00016: -2.0022611 -1.4608751 -0.4018140 -0.3578207 -0.3578207 :EIG00021: -0.3151033 -0.1766893 0.1964880 0.2981094 0.3115436 :EIG00026: 0.3115436 0.3517411 0.3780246 0.3780246 0.4541366 :EIG00031: 0.4580834 0.4969427 0.5173995 0.5173995 0.5408480 :EIG00036: 0.6199532 0.7190986 0.7256782 0.7256782 0.7897293 :EIG00041: 0.8522112 0.8795808 0.9021526 0.9596042 0.9596042 :EIG00046: 0.9783494 1.1288185 1.1331170 1.1331170 1.1676188 :EIG00051: 1.1895364 1.1951570 1.1959612 1.1959612 1.2329058 :EIG00056: 1.2329058 1.2870629 1.4078270 1.4078270 1.4771162 :EIG00061: 1.5350585 1.5642173 1.5782827 1.5904056 1.5904056 :EIG00066: 1.6492658 1.8968948 1.9006776 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303283 0.344876 2.00000000 :BAN00027: 27 0.318602 0.361752 2.00000000 :BAN00028: 28 0.334910 0.394157 2.00000000 :BAN00029: 29 0.367735 0.420033 2.00000000 :BAN00030: 30 0.402436 0.457310 2.00000000 :BAN00031: 31 0.411769 0.497037 2.00000000 :BAN00032: 32 0.425766 0.502762 2.00000000 :BAN00033: 33 0.449648 0.531371 1.94065438 :BAN00034: 34 0.462195 0.532120 1.86455557 :BAN00035: 35 0.479090 0.605954 0.12708017 :BAN00036: 36 0.486031 0.632913 0.06770988 :BAN00037: 37 0.561153 0.719099 0.00000000 :BAN00038: 38 0.568495 0.725678 0.00000000 :BAN00039: 39 0.688483 0.842938 0.00000000 :BAN00040: 40 0.754814 0.907318 0.00000000 :BAN00041: 41 0.839277 0.960746 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60050 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.210982 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1775 0.0268 2.1247 4.3082 0.0000 1.2829 1.2637 1.1820 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3154 6.1012 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.053084 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0029 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5722 0.3161 0.0571 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.296618 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435210508 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2043393901 = 26.1840102675 sum_i Sigma_oo(i)*n(i)/2= 81.9825616082 *n/2= 81.9785729967 :EORB -0.70179945735 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326013365 Ry :2S 001: 2S -431.308797603 Ry :2PP001: 2P* -406.201432516 Ry :2P 001: 2P -378.143511503 Ry :3S 001: 3S -90.233180327 Ry :3PP001: 3P* -79.700326851 Ry :3P 001: 3P -74.276898360 Ry :3DD001: 3D* -55.807503695 Ry :3D 001: 3D -54.651496386 Ry :4S 001: 4S -16.878453921 Ry :4PP001: 4P* -13.050362436 Ry :4P 001: 4P -11.920207024 Ry :4DD001: 4D* -5.670468152 Ry :4D 001: 4D -5.478401768 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280660098 Ry :2S 002: 2S -59.205360653 Ry :2PP002: 2P* -50.907520406 Ry :2P 002: 2P -49.990102116 Ry :3S 002: 3S -5.874094949 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.887 0.000 0.000 -454.887 :1S 003: 1S -860.107203887 Ry :2S 003: 2S -108.239858718 Ry :2PP003: 2P* -96.596388553 Ry :2P 003: 2P -93.909106878 Ry :3S 003: 3S -12.997057563 Ry :3PP003: 3P* -9.086029317 Ry :3P 003: 3P -8.716988336 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898062 0.000000 485343.552499 485746.450560 :RTO002: 2 6.069036 0.000000 15302.947138 15309.016175 :RTO003: 3 40.993137 0.000000 36570.167397 36611.160534 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2478905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360233 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023300 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557425 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697714 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347274 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001590 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001748 :DIS : CHARGE DISTANCE ( 0.0014308 for atom 2 spin 1) 0.0006741 :BIG check (qbig,qrms,qtot) 0.477D-03 0.647D-03 0.674D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66587 DISTAN 0.0000563 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003251 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 1.0246 Expected 0.0106 Next 0.0092 All 1.0317 :INFO : Bounds 0.969D-01 0.200D+00 0.109D+02 0.969D-01 :DIRM : MEMORY 8/8 RESCALE 3.776 RED 1.025 PRED 0.011 NEXT 0.009 :INFO : DMIXM and Projections 0.969D-01 0.916D-02 :DIRP : |BROYD|= 0.604D-04 |PRATT|= 0.108D-03 ANGLE= 67.0 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.144D-02 ANGLE= 51.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557205 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697723 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347330 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025206 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986436 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.231 0.000 0.000 122.231 partial forces TOTAL FORCE 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 0.000 122.231 partial forces TOTAL FORCE WITH 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 122.231000000 partial forces ------- Ba122.scf0 -------- --------- :ITE767:767. 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 = 0.17804E+00 :EFG001: EFG = -8.26572 *10**21 V / m**2 V20 TOT/SRF= -7.15833 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13286 0.00000 0.00000 4.13286 0.00000 0.00000 0.00000 4.13286 0.00000 0.00000 4.13286 0.00000 0.00000 0.00000 -8.26572 0.00000 0.00000 -8.26572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02670 *10**21 V / m**2 V20 TOT/SRF= 0.88915 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51335 0.00000 0.00000 -0.51335 0.00000 0.00000 0.00000 -0.51335 0.00000 0.00000 -0.51335 0.00000 0.00000 0.00000 1.02670 0.00000 0.00000 1.02670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31581 *10**21 V / m**2 V20 TOT/SRF= -0.27350 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15791 0.00000 0.00000 0.15791 0.00000 0.00000 0.00000 0.15791 0.00000 0.00000 0.15791 0.00000 0.00000 0.00000 -0.31581 0.00000 0.00000 -0.31581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.221 0.000 0.000 577.221 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117213E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117213E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856600E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856600E-03 :DEN : DENSITY INTEGRALS = -12241.292877 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76245 v5,v5c,v5x -1.84201 -1.07956 -0.76245 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849184 -3.3849184 -3.3799161 -3.3799161 -3.3767006 :EIG00006: -3.3756189 -2.0033621 -2.0033464 -2.0033464 -2.0033364 :EIG00011: -2.0033364 -2.0032995 -2.0024692 -2.0024061 -2.0023423 :EIG00016: -2.0022587 -1.4608754 -0.4018142 -0.3578210 -0.3578210 :EIG00021: -0.3151026 -0.1766884 0.1964895 0.2981122 0.3115484 :EIG00026: 0.3115484 0.3517461 0.3780276 0.3780276 0.4541430 :EIG00031: 0.4580911 0.4969490 0.5174050 0.5174050 0.5408549 :EIG00036: 0.6199534 0.7191005 0.7256822 0.7256822 0.7897294 :EIG00041: 0.8522121 0.8795834 0.9021546 0.9596041 0.9596041 :EIG00046: 0.9783495 1.1288202 1.1331174 1.1331174 1.1676186 :EIG00051: 1.1895367 1.1951570 1.1959610 1.1959610 1.2329067 :EIG00056: 1.2329067 1.2870642 1.4078271 1.4078271 1.4771167 :EIG00061: 1.5350586 1.5642177 1.5782848 1.5904066 1.5904066 :EIG00066: 1.6492667 1.8968944 1.9006773 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303288 0.344878 2.00000000 :BAN00027: 27 0.318606 0.361755 2.00000000 :BAN00028: 28 0.334914 0.394161 2.00000000 :BAN00029: 29 0.367738 0.420039 2.00000000 :BAN00030: 30 0.402440 0.457317 2.00000000 :BAN00031: 31 0.411774 0.497044 2.00000000 :BAN00032: 32 0.425772 0.502763 2.00000000 :BAN00033: 33 0.449655 0.531377 1.94065042 :BAN00034: 34 0.462203 0.532125 1.86455023 :BAN00035: 35 0.479098 0.605958 0.12708209 :BAN00036: 36 0.486037 0.632917 0.06771726 :BAN00037: 37 0.561160 0.719100 0.00000000 :BAN00038: 38 0.568502 0.725682 0.00000000 :BAN00039: 39 0.688484 0.842940 0.00000000 :BAN00040: 40 0.754815 0.907318 0.00000000 :BAN00041: 41 0.839277 0.960747 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071975 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.210950 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1775 0.0268 2.1247 4.3082 0.0000 1.2829 1.2637 1.1820 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3154 6.1012 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.054074 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5722 0.3161 0.0571 0.4207 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.296677 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434946007 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2043393901 = 26.1840102675 sum_i Sigma_oo(i)*n(i)/2= 81.9825616082 *n/2= 81.9785729967 :EORB -0.70179945735 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326011267 Ry :2S 001: 2S -431.308795870 Ry :2PP001: 2P* -406.201430693 Ry :2P 001: 2P -378.143509710 Ry :3S 001: 3S -90.233179469 Ry :3PP001: 3P* -79.700325951 Ry :3P 001: 3P -74.276897504 Ry :3DD001: 3D* -55.807502715 Ry :3D 001: 3D -54.651495421 Ry :4S 001: 4S -16.878453948 Ry :4PP001: 4P* -13.050362481 Ry :4P 001: 4P -11.920207098 Ry :4DD001: 4D* -5.670468268 Ry :4D 001: 4D -5.478401892 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280652925 Ry :2S 002: 2S -59.205349439 Ry :2PP002: 2P* -50.907509644 Ry :2P 002: 2P -49.990091316 Ry :3S 002: 3S -5.874085436 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.946 0.000 0.000 -454.946 :1S 003: 1S -860.107202226 Ry :2S 003: 2S -108.239856705 Ry :2PP003: 2P* -96.596386600 Ry :2P 003: 2P -93.909104916 Ry :3S 003: 3S -12.997055150 Ry :3PP003: 3P* -9.086026910 Ry :3P 003: 3P -8.716985927 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898211 0.000000 485343.552311 485746.450522 :RTO002: 2 6.069038 0.000000 15302.947118 15309.016156 :RTO003: 3 40.993109 0.000000 36570.167316 36611.160424 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359734 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557205 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697723 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347330 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025206 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001518 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013688 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001697 :DIS : CHARGE DISTANCE ( 0.0013688 for atom 2 spin 1) 0.0006458 :BIG check (qbig,qrms,qtot) 0.456D-03 0.619D-03 0.646D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66590 DISTAN 0.0000547 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003112 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 0.9646 Expected 0.0092 Next 0.0101 All 0.9571 :INFO : Bounds 0.101D+00 0.200D+00 0.988D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.965 RED 0.965 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.101D+00 0.101D-01 :DIRP : |BROYD|= 0.110D-04 |PRATT|= 0.115D-03 ANGLE= 55.5 DEGREES :DIRB : |BROYD|= 0.205D-04 |PRATT|= 0.144D-02 ANGLE= 65.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557198 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697730 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347335 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025201 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986424 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.275 0.000 0.000 122.275 partial forces TOTAL FORCE 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 0.000 122.275 partial forces TOTAL FORCE WITH 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 122.275000000 partial forces ------- Ba122.scf0 -------- --------- :ITE768:768. 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 = 0.17804E+00 :EFG001: EFG = -8.26563 *10**21 V / m**2 V20 TOT/SRF= -7.15825 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13282 0.00000 0.00000 4.13282 0.00000 0.00000 0.00000 4.13282 0.00000 0.00000 4.13282 0.00000 0.00000 0.00000 -8.26563 0.00000 0.00000 -8.26563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02649 *10**21 V / m**2 V20 TOT/SRF= 0.88897 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51325 0.00000 0.00000 -0.51325 0.00000 0.00000 0.00000 -0.51325 0.00000 0.00000 -0.51325 0.00000 0.00000 0.00000 1.02649 0.00000 0.00000 1.02649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31575 *10**21 V / m**2 V20 TOT/SRF= -0.27345 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15788 0.00000 0.00000 0.15788 0.00000 0.00000 0.00000 0.15788 0.00000 0.00000 0.15788 0.00000 0.00000 0.00000 -0.31575 0.00000 0.00000 -0.31575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.184 0.000 0.000 577.184 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117199E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029148E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856595E-03 :DEN : DENSITY INTEGRALS = -12241.292874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76245 v5,v5c,v5x -1.84201 -1.07956 -0.76245 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849177 -3.3849177 -3.3799154 -3.3799154 -3.3766999 :EIG00006: -3.3756182 -2.0033631 -2.0033474 -2.0033474 -2.0033374 :EIG00011: -2.0033374 -2.0033005 -2.0024702 -2.0024071 -2.0023433 :EIG00016: -2.0022597 -1.4608749 -0.4018140 -0.3578205 -0.3578205 :EIG00021: -0.3151028 -0.1766886 0.1964895 0.2981124 0.3115486 :EIG00026: 0.3115486 0.3517466 0.3780276 0.3780276 0.4541433 :EIG00031: 0.4580915 0.4969496 0.5174054 0.5174054 0.5408555 :EIG00036: 0.6199536 0.7191004 0.7256823 0.7256823 0.7897294 :EIG00041: 0.8522122 0.8795835 0.9021548 0.9596043 0.9596043 :EIG00046: 0.9783499 1.1288202 1.1331178 1.1331178 1.1676191 :EIG00051: 1.1895372 1.1951574 1.1959614 1.1959614 1.2329066 :EIG00056: 1.2329066 1.2870641 1.4078273 1.4078273 1.4771168 :EIG00061: 1.5350587 1.5642176 1.5782848 1.5904069 1.5904069 :EIG00066: 1.6492669 1.8968945 1.9006773 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303288 0.344877 2.00000000 :BAN00027: 27 0.318606 0.361755 2.00000000 :BAN00028: 28 0.334915 0.394162 2.00000000 :BAN00029: 29 0.367738 0.420040 2.00000000 :BAN00030: 30 0.402440 0.457318 2.00000000 :BAN00031: 31 0.411775 0.497044 2.00000000 :BAN00032: 32 0.425772 0.502764 2.00000000 :BAN00033: 33 0.449655 0.531377 1.94064973 :BAN00034: 34 0.462203 0.532125 1.86455045 :BAN00035: 35 0.479099 0.605958 0.12708212 :BAN00036: 36 0.486038 0.632917 0.06771770 :BAN00037: 37 0.561160 0.719100 0.00000000 :BAN00038: 38 0.568503 0.725682 0.00000000 :BAN00039: 39 0.688484 0.842940 0.00000000 :BAN00040: 40 0.754815 0.907318 0.00000000 :BAN00041: 41 0.839277 0.960747 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071975 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.210933 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036854 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1775 0.0268 2.1247 4.3082 0.0000 1.2829 1.2637 1.1820 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3154 6.1011 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.054092 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803151 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5722 0.3161 0.0571 0.4207 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.296692 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434948252 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2043393901 = 26.1840102675 sum_i Sigma_oo(i)*n(i)/2= 81.9825616082 *n/2= 81.9785729967 :EORB -0.70179945735 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326010950 Ry :2S 001: 2S -431.308795481 Ry :2PP001: 2P* -406.201430322 Ry :2P 001: 2P -378.143509333 Ry :3S 001: 3S -90.233178925 Ry :3PP001: 3P* -79.700325414 Ry :3P 001: 3P -74.276896960 Ry :3DD001: 3D* -55.807502191 Ry :3D 001: 3D -54.651494895 Ry :4S 001: 4S -16.878453284 Ry :4PP001: 4P* -13.050361816 Ry :4P 001: 4P -11.920206431 Ry :4DD001: 4D* -5.670467602 Ry :4D 001: 4D -5.478401225 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280652029 Ry :2S 002: 2S -59.205348471 Ry :2PP002: 2P* -50.907508679 Ry :2P 002: 2P -49.990090351 Ry :3S 002: 3S -5.874084685 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.921 0.000 0.000 -454.921 :1S 003: 1S -860.107203803 Ry :2S 003: 2S -108.239858199 Ry :2PP003: 2P* -96.596388114 Ry :2P 003: 2P -93.909106428 Ry :3S 003: 3S -12.997056189 Ry :3PP003: 3P* -9.086027941 Ry :3P 003: 3P -8.716986948 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898187 0.000000 485343.552339 485746.450526 :RTO002: 2 6.069038 0.000000 15302.947111 15309.016149 :RTO003: 3 40.993122 0.000000 36570.167343 36611.160466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479652 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359683 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557198 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697730 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347335 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025201 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001524 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013632 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001674 :DIS : CHARGE DISTANCE ( 0.0013632 for atom 2 spin 1) 0.0006427 :BIG check (qbig,qrms,qtot) 0.454D-03 0.616D-03 0.643D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66590 DISTAN 0.0000543 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003099 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 0.9945 Expected 0.0101 Next 0.0111 All 0.9960 :INFO : Bounds 0.102D+00 0.200D+00 0.897D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.270 RED 0.994 PRED 0.010 NEXT 0.011 :INFO : DMIXM and Projections 0.102D+00 0.111D-01 :DIRP : |BROYD|= 0.390D-04 |PRATT|= 0.124D-03 ANGLE= 141.9 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.144D-02 ANGLE= 123.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697714 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347302 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986423 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.263 0.000 0.000 122.263 partial forces TOTAL FORCE 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 0.000 122.263 partial forces TOTAL FORCE WITH 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 122.263000000 partial forces ------- Ba122.scf0 -------- --------- :ITE769:769. 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 = 0.17804E+00 :EFG001: EFG = -8.26548 *10**21 V / m**2 V20 TOT/SRF= -7.15812 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13274 0.00000 0.00000 4.13274 0.00000 0.00000 0.00000 4.13274 0.00000 0.00000 4.13274 0.00000 0.00000 0.00000 -8.26548 0.00000 0.00000 -8.26548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02639 *10**21 V / m**2 V20 TOT/SRF= 0.88888 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51320 0.00000 0.00000 -0.51320 0.00000 0.00000 0.00000 -0.51320 0.00000 0.00000 -0.51320 0.00000 0.00000 0.00000 1.02639 0.00000 0.00000 1.02639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31581 *10**21 V / m**2 V20 TOT/SRF= -0.27350 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15790 0.00000 0.00000 0.15790 0.00000 0.00000 0.00000 0.15790 0.00000 0.00000 0.15790 0.00000 0.00000 0.00000 -0.31581 0.00000 0.00000 -0.31581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.236 0.000 0.000 577.236 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117223E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117223E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4028816E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4028816E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856608E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856608E-03 :DEN : DENSITY INTEGRALS = -12241.292625 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76245 v5,v5c,v5x -1.84201 -1.07956 -0.76245 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849222 -3.3849222 -3.3799199 -3.3799199 -3.3767061 :EIG00006: -3.3756244 -2.0033628 -2.0033472 -2.0033472 -2.0033372 :EIG00011: -2.0033372 -2.0033002 -2.0024700 -2.0024069 -2.0023431 :EIG00016: -2.0022595 -1.4608756 -0.4018142 -0.3578212 -0.3578212 :EIG00021: -0.3151030 -0.1766889 0.1964888 0.2981110 0.3115461 :EIG00026: 0.3115461 0.3517437 0.3780261 0.3780261 0.4541399 :EIG00031: 0.4580873 0.4969461 0.5174023 0.5174023 0.5408518 :EIG00036: 0.6199533 0.7190997 0.7256804 0.7256804 0.7897294 :EIG00041: 0.8522116 0.8795822 0.9021537 0.9596040 0.9596040 :EIG00046: 0.9783493 1.1288195 1.1331169 1.1331169 1.1676185 :EIG00051: 1.1895363 1.1951568 1.1959608 1.1959608 1.2329063 :EIG00056: 1.2329063 1.2870637 1.4078269 1.4078269 1.4771162 :EIG00061: 1.5350586 1.5642176 1.5782839 1.5904061 1.5904061 :EIG00066: 1.6492663 1.8968946 1.9006774 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303285 0.344877 2.00000000 :BAN00027: 27 0.318604 0.361754 2.00000000 :BAN00028: 28 0.334912 0.394159 2.00000000 :BAN00029: 29 0.367737 0.420036 2.00000000 :BAN00030: 30 0.402438 0.457314 2.00000000 :BAN00031: 31 0.411772 0.497041 2.00000000 :BAN00032: 32 0.425769 0.502763 2.00000000 :BAN00033: 33 0.449652 0.531374 1.94065264 :BAN00034: 34 0.462199 0.532122 1.86455304 :BAN00035: 35 0.479094 0.605956 0.12708103 :BAN00036: 36 0.486034 0.632915 0.06771329 :BAN00037: 37 0.561156 0.719100 0.00000000 :BAN00038: 38 0.568499 0.725680 0.00000000 :BAN00039: 39 0.688483 0.842939 0.00000000 :BAN00040: 40 0.754815 0.907318 0.00000000 :BAN00041: 41 0.839277 0.960747 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60051 :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: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.210973 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036884 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1775 0.0268 2.1247 4.3082 0.0000 1.2829 1.2637 1.1820 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3154 6.1012 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.053456 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803143 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5722 0.3161 0.0571 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.296646 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435067424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2043393901 = 26.1840102675 sum_i Sigma_oo(i)*n(i)/2= 81.9825616082 *n/2= 81.9785729967 :EORB -0.70179945735 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326011640 Ry :2S 001: 2S -431.308796256 Ry :2PP001: 2P* -406.201431080 Ry :2P 001: 2P -378.143510097 Ry :3S 001: 3S -90.233179808 Ry :3PP001: 3P* -79.700326292 Ry :3P 001: 3P -74.276897841 Ry :3DD001: 3D* -55.807503062 Ry :3D 001: 3D -54.651495768 Ry :4S 001: 4S -16.878454190 Ry :4PP001: 4P* -13.050362721 Ry :4P 001: 4P -11.920207336 Ry :4DD001: 4D* -5.670468503 Ry :4D 001: 4D -5.478402126 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280655985 Ry :2S 002: 2S -59.205354536 Ry :2PP002: 2P* -50.907514510 Ry :2P 002: 2P -49.990096202 Ry :3S 002: 3S -5.874090022 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.959 0.000 0.000 -454.959 :1S 003: 1S -860.107202100 Ry :2S 003: 2S -108.239856825 Ry :2PP003: 2P* -96.596386671 Ry :2P 003: 2P -93.909104995 Ry :3S 003: 3S -12.997055894 Ry :3PP003: 3P* -9.086027657 Ry :3P 003: 3P -8.716986684 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898153 0.000000 485343.552322 485746.450476 :RTO002: 2 6.069038 0.000000 15302.947123 15309.016161 :RTO003: 3 40.993122 0.000000 36570.167316 36611.160437 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695764 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359981 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697714 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347302 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001545 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013995 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001719 :DIS : CHARGE DISTANCE ( 0.0013995 for atom 2 spin 1) 0.0006594 :BIG check (qbig,qrms,qtot) 0.466D-03 0.632D-03 0.659D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66589 DISTAN 0.0000561 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003181 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 1.0290 Expected 0.0111 Next 0.0149 All 1.0264 :INFO : Bounds 0.991D-01 0.200D+00 0.673D+01 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 4.524 RED 1.029 PRED 0.011 NEXT 0.015 :INFO : DMIXM and Projections 0.991D-01 0.149D-01 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.132D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.315D-03 |PRATT|= 0.144D-02 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557006 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347382 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025250 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986430 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.277 0.000 0.000 122.277 partial forces TOTAL FORCE 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 0.000 122.277 partial forces TOTAL FORCE WITH 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 122.277000000 partial forces ------- Ba122.scf0 -------- --------- :ITE770:770. 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 = 0.17804E+00 :EFG001: EFG = -8.26583 *10**21 V / m**2 V20 TOT/SRF= -7.15842 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13292 0.00000 0.00000 4.13292 0.00000 0.00000 0.00000 4.13292 0.00000 0.00000 4.13292 0.00000 0.00000 0.00000 -8.26583 0.00000 0.00000 -8.26583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02549 *10**21 V / m**2 V20 TOT/SRF= 0.88810 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51275 0.00000 0.00000 -0.51275 0.00000 0.00000 0.00000 -0.51275 0.00000 0.00000 -0.51275 0.00000 0.00000 0.00000 1.02549 0.00000 0.00000 1.02549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31564 *10**21 V / m**2 V20 TOT/SRF= -0.27335 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15782 0.00000 0.00000 0.15782 0.00000 0.00000 0.00000 0.15782 0.00000 0.00000 0.15782 0.00000 0.00000 0.00000 -0.31564 0.00000 0.00000 -0.31564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.164 0.000 0.000 577.164 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117196E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117196E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856657E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856657E-03 :DEN : DENSITY INTEGRALS = -12241.293338 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76244 v5,v5c,v5x -1.84201 -1.07956 -0.76244 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849119 -3.3849119 -3.3799095 -3.3799095 -3.3766911 :EIG00006: -3.3756093 -2.0033609 -2.0033454 -2.0033454 -2.0033354 :EIG00011: -2.0033354 -2.0032983 -2.0024681 -2.0024051 -2.0023412 :EIG00016: -2.0022577 -1.4608744 -0.4018136 -0.3578199 -0.3578199 :EIG00021: -0.3151021 -0.1766877 0.1964908 0.2981144 0.3115523 :EIG00026: 0.3115523 0.3517502 0.3780299 0.3780299 0.4541482 :EIG00031: 0.4580974 0.4969541 0.5174096 0.5174096 0.5408603 :EIG00036: 0.6199540 0.7191017 0.7256854 0.7256854 0.7897297 :EIG00041: 0.8522133 0.8795854 0.9021564 0.9596047 0.9596047 :EIG00046: 0.9783505 1.1288213 1.1331187 1.1331187 1.1676195 :EIG00051: 1.1895379 1.1951579 1.1959619 1.1959619 1.2329073 :EIG00056: 1.2329073 1.2870650 1.4078277 1.4078277 1.4771176 :EIG00061: 1.5350590 1.5642179 1.5782862 1.5904077 1.5904077 :EIG00066: 1.6492675 1.8968947 1.9006775 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303291 0.344878 2.00000000 :BAN00027: 27 0.318609 0.361757 2.00000000 :BAN00028: 28 0.334918 0.394165 2.00000000 :BAN00029: 29 0.367741 0.420044 2.00000000 :BAN00030: 30 0.402444 0.457324 2.00000000 :BAN00031: 31 0.411778 0.497049 2.00000000 :BAN00032: 32 0.425776 0.502765 2.00000000 :BAN00033: 33 0.449660 0.531381 1.94064651 :BAN00034: 34 0.462209 0.532129 1.86454585 :BAN00035: 35 0.479105 0.605960 0.12708371 :BAN00036: 36 0.486042 0.632920 0.06772393 :BAN00037: 37 0.561165 0.719102 0.00000000 :BAN00038: 38 0.568508 0.725685 0.00000000 :BAN00039: 39 0.688485 0.842942 0.00000000 :BAN00040: 40 0.754816 0.907319 0.00000000 :BAN00041: 41 0.839278 0.960748 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.210813 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1774 0.0268 2.1247 4.3082 0.0000 1.2829 1.2637 1.1820 2.4488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3154 6.1011 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.055165 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803158 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5722 0.3161 0.0571 0.4207 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.296749 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434736081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2043393901 = 26.1840102675 sum_i Sigma_oo(i)*n(i)/2= 81.9825616082 *n/2= 81.9785729967 :EORB -0.70179945735 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326010427 Ry :2S 001: 2S -431.308794895 Ry :2PP001: 2P* -406.201429746 Ry :2P 001: 2P -378.143508754 Ry :3S 001: 3S -90.233178309 Ry :3PP001: 3P* -79.700324799 Ry :3P 001: 3P -74.276896345 Ry :3DD001: 3D* -55.807501576 Ry :3D 001: 3D -54.651494279 Ry :4S 001: 4S -16.878452726 Ry :4PP001: 4P* -13.050361262 Ry :4P 001: 4P -11.920205882 Ry :4DD001: 4D* -5.670467059 Ry :4D 001: 4D -5.478400683 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280647656 Ry :2S 002: 2S -59.205340742 Ry :2PP002: 2P* -50.907501331 Ry :2P 002: 2P -49.990082970 Ry :3S 002: 3S -5.874077449 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.904 0.000 0.000 -454.904 :1S 003: 1S -860.107202038 Ry :2S 003: 2S -108.239856473 Ry :2PP003: 2P* -96.596386396 Ry :2P 003: 2P -93.909104709 Ry :3S 003: 3S -12.997054073 Ry :3PP003: 3P* -9.086025828 Ry :3P 003: 3P -8.716984830 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898289 0.000000 485343.552337 485746.450626 :RTO002: 2 6.069042 0.000000 15302.947103 15309.016145 :RTO003: 3 40.993095 0.000000 36570.167393 36611.160488 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2480186 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557006 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347382 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001473 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013149 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001645 :DIS : CHARGE DISTANCE ( 0.0013149 for atom 2 spin 1) 0.0006212 :BIG check (qbig,qrms,qtot) 0.438D-03 0.594D-03 0.621D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66591 DISTAN 0.0000519 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002993 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.520D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.9334 Expected 0.0149 Next 0.0086 All 0.9406 :INFO : Bounds 0.105D+00 0.200D+00 0.117D+02 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 5.197 RED 0.933 PRED 0.015 NEXT 0.009 :INFO : DMIXM and Projections 0.105D+00 0.856D-02 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.149D-03 ANGLE= 132.8 DEGREES :DIRB : |BROYD|= 0.287D-03 |PRATT|= 0.145D-02 ANGLE= 119.9 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697737 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347314 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986414 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.260 0.000 0.000 122.260 partial forces TOTAL FORCE 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 0.000 122.260 partial forces TOTAL FORCE WITH 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 122.260000000 partial forces ------- Ba122.scf0 -------- --------- :ITE771:771. 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 = 0.17804E+00 :EFG001: EFG = -8.26584 *10**21 V / m**2 V20 TOT/SRF= -7.15843 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13292 0.00000 0.00000 4.13292 0.00000 0.00000 0.00000 4.13292 0.00000 0.00000 4.13292 0.00000 0.00000 0.00000 -8.26584 0.00000 0.00000 -8.26584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02645 *10**21 V / m**2 V20 TOT/SRF= 0.88893 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51323 0.00000 0.00000 -0.51323 0.00000 0.00000 0.00000 -0.51323 0.00000 0.00000 -0.51323 0.00000 0.00000 0.00000 1.02645 0.00000 0.00000 1.02645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31557 *10**21 V / m**2 V20 TOT/SRF= -0.27329 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15779 0.00000 0.00000 0.15779 0.00000 0.00000 0.00000 0.15779 0.00000 0.00000 0.15779 0.00000 0.00000 0.00000 -0.31557 0.00000 0.00000 -0.31557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.182 0.000 0.000 577.182 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117242E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117242E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4028972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4028972E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856590E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856590E-03 :DEN : DENSITY INTEGRALS = -12241.292635 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76245 v5,v5c,v5x -1.84201 -1.07956 -0.76245 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849212 -3.3849212 -3.3799190 -3.3799190 -3.3767038 :EIG00006: -3.3756221 -2.0033642 -2.0033486 -2.0033486 -2.0033386 :EIG00011: -2.0033386 -2.0033016 -2.0024714 -2.0024083 -2.0023445 :EIG00016: -2.0022609 -1.4608746 -0.4018137 -0.3578203 -0.3578203 :EIG00021: -0.3151031 -0.1766889 0.1964888 0.2981110 0.3115468 :EIG00026: 0.3115468 0.3517442 0.3780264 0.3780264 0.4541411 :EIG00031: 0.4580889 0.4969467 0.5174032 0.5174032 0.5408524 :EIG00036: 0.6199537 0.7190996 0.7256808 0.7256808 0.7897293 :EIG00041: 0.8522120 0.8795827 0.9021538 0.9596043 0.9596043 :EIG00046: 0.9783498 1.1288198 1.1331179 1.1331179 1.1676194 :EIG00051: 1.1895372 1.1951577 1.1959617 1.1959617 1.2329062 :EIG00056: 1.2329062 1.2870637 1.4078273 1.4078273 1.4771166 :EIG00061: 1.5350588 1.5642177 1.5782840 1.5904066 1.5904066 :EIG00066: 1.6492668 1.8968944 1.9006771 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303286 0.344877 2.00000000 :BAN00027: 27 0.318604 0.361754 2.00000000 :BAN00028: 28 0.334913 0.394160 2.00000000 :BAN00029: 29 0.367737 0.420037 2.00000000 :BAN00030: 30 0.402439 0.457315 2.00000000 :BAN00031: 31 0.411773 0.497041 2.00000000 :BAN00032: 32 0.425770 0.502763 2.00000000 :BAN00033: 33 0.449653 0.531375 1.94065176 :BAN00034: 34 0.462200 0.532123 1.86455122 :BAN00035: 35 0.479096 0.605957 0.12708155 :BAN00036: 36 0.486035 0.632916 0.06771547 :BAN00037: 37 0.561157 0.719100 0.00000000 :BAN00038: 38 0.568500 0.725681 0.00000000 :BAN00039: 39 0.688484 0.842939 0.00000000 :BAN00040: 40 0.754815 0.907318 0.00000000 :BAN00041: 41 0.839277 0.960747 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60051 :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: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.211004 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1775 0.0268 2.1247 4.3082 0.0000 1.2829 1.2637 1.1820 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3154 6.1012 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.053922 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803147 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0029 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5722 0.3161 0.0571 0.4207 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.296658 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.435058272 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2043393901 = 26.1840102675 sum_i Sigma_oo(i)*n(i)/2= 81.9825616082 *n/2= 81.9785729967 :EORB -0.70179945735 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326010110 Ry :2S 001: 2S -431.308794678 Ry :2PP001: 2P* -406.201429512 Ry :2P 001: 2P -378.143508525 Ry :3S 001: 3S -90.233178188 Ry :3PP001: 3P* -79.700324674 Ry :3P 001: 3P -74.276896224 Ry :3DD001: 3D* -55.807501445 Ry :3D 001: 3D -54.651494151 Ry :4S 001: 4S -16.878452699 Ry :4PP001: 4P* -13.050361239 Ry :4P 001: 4P -11.920205864 Ry :4DD001: 4D* -5.670467061 Ry :4D 001: 4D -5.478400688 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280655957 Ry :2S 002: 2S -59.205353250 Ry :2PP002: 2P* -50.907513375 Ry :2P 002: 2P -49.990095053 Ry :3S 002: 3S -5.874088498 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.923 0.000 0.000 -454.923 :1S 003: 1S -860.107205991 Ry :2S 003: 2S -108.239860061 Ry :2PP003: 2P* -96.596390032 Ry :2P 003: 2P -93.909108339 Ry :3S 003: 3S -12.997057426 Ry :3PP003: 3P* -9.086029172 Ry :3P 003: 3P -8.716988168 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898095 0.000000 485343.552310 485746.450405 :RTO002: 2 6.069038 0.000000 15302.947136 15309.016174 :RTO003: 3 40.993130 0.000000 36570.167362 36611.160493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695764 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359888 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697737 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347314 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013878 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001704 :DIS : CHARGE DISTANCE ( 0.0013878 for atom 2 spin 1) 0.0006545 :BIG check (qbig,qrms,qtot) 0.463D-03 0.627D-03 0.654D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66589 DISTAN 0.0000553 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003155 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.601D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 1.0592 Expected 0.0086 Next 0.0061 All 1.0543 :INFO : Bounds 0.999D-01 0.200D+00 0.164D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 6.012 RED 1.059 PRED 0.009 NEXT 0.006 :INFO : DMIXM and Projections 0.999D-01 0.610D-02 :DIRP : |BROYD|= 0.598D-04 |PRATT|= 0.174D-03 ANGLE= 51.1 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.145D-02 ANGLE= 60.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347335 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025219 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986428 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.259 0.000 0.000 122.259 partial forces TOTAL FORCE 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 0.000 122.259 partial forces TOTAL FORCE WITH 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 122.259000000 partial forces ------- Ba122.scf0 -------- --------- :ITE772:772. 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 = 0.17804E+00 :EFG001: EFG = -8.26616 *10**21 V / m**2 V20 TOT/SRF= -7.15870 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13308 0.00000 0.00000 4.13308 0.00000 0.00000 0.00000 4.13308 0.00000 0.00000 4.13308 0.00000 0.00000 0.00000 -8.26616 0.00000 0.00000 -8.26616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02693 *10**21 V / m**2 V20 TOT/SRF= 0.88935 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51346 0.00000 0.00000 -0.51346 0.00000 0.00000 0.00000 -0.51346 0.00000 0.00000 -0.51346 0.00000 0.00000 0.00000 1.02693 0.00000 0.00000 1.02693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31559 *10**21 V / m**2 V20 TOT/SRF= -0.27331 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15780 0.00000 0.00000 0.15780 0.00000 0.00000 0.00000 0.15780 0.00000 0.00000 0.15780 0.00000 0.00000 0.00000 -0.31559 0.00000 0.00000 -0.31559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.125 0.000 0.000 577.125 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117259E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117259E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029260E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856542E-03 :DEN : DENSITY INTEGRALS = -12241.292852 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07956 -0.76245 v5,v5c,v5x -1.84201 -1.07956 -0.76245 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849181 -3.3849181 -3.3799158 -3.3799158 -3.3766984 :EIG00006: -3.3756167 -2.0033633 -2.0033476 -2.0033476 -2.0033376 :EIG00011: -2.0033376 -2.0033007 -2.0024705 -2.0024073 -2.0023436 :EIG00016: -2.0022599 -1.4608747 -0.4018141 -0.3578203 -0.3578203 :EIG00021: -0.3151027 -0.1766884 0.1964894 0.2981120 0.3115489 :EIG00026: 0.3115489 0.3517460 0.3780277 0.3780277 0.4541439 :EIG00031: 0.4580924 0.4969489 0.5174057 0.5174057 0.5408549 :EIG00036: 0.6199538 0.7191002 0.7256825 0.7256825 0.7897293 :EIG00041: 0.8522123 0.8795837 0.9021545 0.9596042 0.9596042 :EIG00046: 0.9783498 1.1288204 1.1331180 1.1331180 1.1676191 :EIG00051: 1.1895373 1.1951574 1.1959615 1.1959615 1.2329064 :EIG00056: 1.2329064 1.2870640 1.4078273 1.4078273 1.4771172 :EIG00061: 1.5350586 1.5642176 1.5782847 1.5904069 1.5904069 :EIG00066: 1.6492669 1.8968940 1.9006767 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303288 0.344877 2.00000000 :BAN00027: 27 0.318606 0.361755 2.00000000 :BAN00028: 28 0.334915 0.394162 2.00000000 :BAN00029: 29 0.367739 0.420039 2.00000000 :BAN00030: 30 0.402440 0.457319 2.00000000 :BAN00031: 31 0.411775 0.497044 2.00000000 :BAN00032: 32 0.425772 0.502763 2.00000000 :BAN00033: 33 0.449655 0.531377 1.94064973 :BAN00034: 34 0.462204 0.532126 1.86454778 :BAN00035: 35 0.479099 0.605958 0.12708283 :BAN00036: 36 0.486038 0.632917 0.06771966 :BAN00037: 37 0.561160 0.719100 0.00000000 :BAN00038: 38 0.568503 0.725682 0.00000000 :BAN00039: 39 0.688484 0.842940 0.00000000 :BAN00040: 40 0.754815 0.907318 0.00000000 :BAN00041: 41 0.839277 0.960747 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071975 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.211022 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036852 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1775 0.0268 2.1247 4.3082 0.0000 1.2829 1.2637 1.1820 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3154 6.1011 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.054694 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803150 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5722 0.3161 0.0571 0.4207 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.296645 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434946935 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2043393901 = 26.1840102675 sum_i Sigma_oo(i)*n(i)/2= 81.9825616082 *n/2= 81.9785729967 :EORB -0.70179945735 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326011886 Ry :2S 001: 2S -431.308796153 Ry :2PP001: 2P* -406.201431050 Ry :2P 001: 2P -378.143510042 Ry :3S 001: 3S -90.233179136 Ry :3PP001: 3P* -79.700325646 Ry :3P 001: 3P -74.276897172 Ry :3DD001: 3D* -55.807502461 Ry :3D 001: 3D -54.651495157 Ry :4S 001: 4S -16.878453151 Ry :4PP001: 4P* -13.050361674 Ry :4P 001: 4P -11.920206276 Ry :4DD001: 4D* -5.670467426 Ry :4D 001: 4D -5.478401045 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280650773 Ry :2S 002: 2S -59.205347379 Ry :2PP002: 2P* -50.907507551 Ry :2P 002: 2P -49.990089226 Ry :3S 002: 3S -5.874084395 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.882 0.000 0.000 -454.882 :1S 003: 1S -860.107205935 Ry :2S 003: 2S -108.239859689 Ry :2PP003: 2P* -96.596389716 Ry :2P 003: 2P -93.909108016 Ry :3S 003: 3S -12.997056451 Ry :3PP003: 3P* -9.086028197 Ry :3P 003: 3P -8.716987184 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898159 0.000000 485343.552438 485746.450598 :RTO002: 2 6.069040 0.000000 15302.947104 15309.016144 :RTO003: 3 40.993110 0.000000 36570.167353 36611.160462 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479699 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347335 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013604 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001702 :DIS : CHARGE DISTANCE ( 0.0013604 for atom 2 spin 1) 0.0006430 :BIG check (qbig,qrms,qtot) 0.453D-03 0.615D-03 0.643D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66588 DISTAN 0.0000538 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003090 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.648D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 0.9768 Expected 0.0061 Next 0.0082 All 0.9794 :INFO : Bounds 0.102D+00 0.200D+00 0.121D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 6.484 RED 0.977 PRED 0.006 NEXT 0.008 :INFO : DMIXM and Projections 0.102D+00 0.823D-02 :DIRP : |BROYD|= 0.658D-04 |PRATT|= 0.187D-03 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.145D-02 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347369 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986422 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.243 0.000 0.000 122.243 partial forces TOTAL FORCE 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 0.000 122.243 partial forces TOTAL FORCE WITH 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 122.243000000 partial forces ------- Ba122.scf0 -------- --------- :ITE773:773. 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 = 0.17804E+00 :EFG001: EFG = -8.26612 *10**21 V / m**2 V20 TOT/SRF= -7.15867 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13306 0.00000 0.00000 4.13306 0.00000 0.00000 0.00000 4.13306 0.00000 0.00000 4.13306 0.00000 0.00000 0.00000 -8.26612 0.00000 0.00000 -8.26612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.02723 *10**21 V / m**2 V20 TOT/SRF= 0.88961 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51362 0.00000 0.00000 -0.51362 0.00000 0.00000 0.00000 -0.51362 0.00000 0.00000 -0.51362 0.00000 0.00000 0.00000 1.02723 0.00000 0.00000 1.02723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31565 *10**21 V / m**2 V20 TOT/SRF= -0.27336 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15782 0.00000 0.00000 0.15782 0.00000 0.00000 0.00000 0.15782 0.00000 0.00000 0.15782 0.00000 0.00000 0.00000 -0.31565 0.00000 0.00000 -0.31565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.068 0.000 0.000 577.068 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117210E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117210E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029623E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4029623E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856506E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856506E-03 :DEN : DENSITY INTEGRALS = -12241.293219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84200 -1.07956 -0.76245 v5,v5c,v5x -1.84200 -1.07956 -0.76245 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849124 -3.3849124 -3.3799101 -3.3799101 -3.3766908 :EIG00006: -3.3756091 -2.0033625 -2.0033467 -2.0033467 -2.0033367 :EIG00011: -2.0033367 -2.0032999 -2.0024697 -2.0024063 -2.0023428 :EIG00016: -2.0022589 -1.4608744 -0.4018141 -0.3578198 -0.3578198 :EIG00021: -0.3151024 -0.1766880 0.1964904 0.2981138 0.3115520 :EIG00026: 0.3115520 0.3517496 0.3780296 0.3780296 0.4541481 :EIG00031: 0.4580975 0.4969533 0.5174093 0.5174093 0.5408596 :EIG00036: 0.6199540 0.7191012 0.7256849 0.7256849 0.7897293 :EIG00041: 0.8522129 0.8795851 0.9021559 0.9596043 0.9596043 :EIG00046: 0.9783504 1.1288211 1.1331186 1.1331186 1.1676193 :EIG00051: 1.1895378 1.1951574 1.1959617 1.1959617 1.2329067 :EIG00056: 1.2329067 1.2870646 1.4078275 1.4078275 1.4771178 :EIG00061: 1.5350586 1.5642174 1.5782858 1.5904075 1.5904075 :EIG00066: 1.6492673 1.8968937 1.9006765 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303291 0.344878 2.00000000 :BAN00027: 27 0.318609 0.361757 2.00000000 :BAN00028: 28 0.334917 0.394165 2.00000000 :BAN00029: 29 0.367741 0.420043 2.00000000 :BAN00030: 30 0.402443 0.457324 2.00000000 :BAN00031: 31 0.411778 0.497048 2.00000000 :BAN00032: 32 0.425776 0.502764 2.00000000 :BAN00033: 33 0.449660 0.531381 1.94064632 :BAN00034: 34 0.462209 0.532129 1.86454477 :BAN00035: 35 0.479105 0.605960 0.12708415 :BAN00036: 36 0.486042 0.632919 0.06772476 :BAN00037: 37 0.561165 0.719101 0.00000000 :BAN00038: 38 0.568507 0.725685 0.00000000 :BAN00039: 39 0.688485 0.842941 0.00000000 :BAN00040: 40 0.754816 0.907319 0.00000000 :BAN00041: 41 0.839278 0.960747 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3110 0.1987 0.3778 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.210952 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036816 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1774 0.0268 2.1247 4.3082 0.0000 1.2829 1.2637 1.1820 2.4488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3154 6.1011 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.055386 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803159 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5722 0.3161 0.0571 0.4207 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.296675 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.434778542 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2043393901 = 26.1840102675 sum_i Sigma_oo(i)*n(i)/2= 81.9825616082 *n/2= 81.9785729967 :EORB -0.70179945735 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326013144 Ry :2S 001: 2S -431.308797159 Ry :2PP001: 2P* -406.201432110 Ry :2P 001: 2P -378.143511084 Ry :3S 001: 3S -90.233179673 Ry :3PP001: 3P* -79.700326206 Ry :3P 001: 3P -74.276897708 Ry :3DD001: 3D* -55.807503059 Ry :3D 001: 3D -54.651495748 Ry :4S 001: 4S -16.878453182 Ry :4PP001: 4P* -13.050361686 Ry :4P 001: 4P -11.920206263 Ry :4DD001: 4D* -5.670467362 Ry :4D 001: 4D -5.478400974 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280643276 Ry :2S 002: 2S -59.205338453 Ry :2PP002: 2P* -50.907498751 Ry :2P 002: 2P -49.990080416 Ry :3S 002: 3S -5.874077737 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.838 0.000 0.000 -454.838 :1S 003: 1S -860.107205121 Ry :2S 003: 2S -108.239858937 Ry :2PP003: 2P* -96.596388960 Ry :2P 003: 2P -93.909107260 Ry :3S 003: 3S -12.997055555 Ry :3PP003: 3P* -9.086027298 Ry :3P 003: 3P -8.716986282 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898251 0.000000 485343.552558 485746.450809 :RTO002: 2 6.069042 0.000000 15302.947056 15309.016098 :RTO003: 3 40.993101 0.000000 36570.167339 36611.160440 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2480193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695867 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359303 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347369 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001503 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013160 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001656 :DIS : CHARGE DISTANCE ( 0.0013160 for atom 2 spin 1) 0.0006227 :BIG check (qbig,qrms,qtot) 0.439D-03 0.595D-03 0.623D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66589 DISTAN 0.0000519 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002989 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.705D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.9660 Expected 0.0082 Next 0.0767 All 0.9673 :INFO : Bounds 0.105D+00 0.200D+00 0.130D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 7.051 RED 0.966 PRED 0.008 NEXT 0.077 :INFO : DMIXM and Projections 0.105D+00 0.767D-01 :DIRP : |BROYD|= 0.205D-02 |PRATT|= 0.203D-03 ANGLE= 38.8 DEGREES :DIRB : |BROYD|= 0.452D-02 |PRATT|= 0.145D-02 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698003 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348416 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986414 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.230 0.000 0.000 122.230 partial forces TOTAL FORCE 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 0.000 122.230 partial forces TOTAL FORCE WITH 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 122.230000000 partial forces ------- Ba122.scf0 -------- --------- :ITE774:774. 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 = 0.17806E+00 :EFG001: EFG = -8.26319 *10**21 V / m**2 V20 TOT/SRF= -7.15614 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13160 0.00000 0.00000 4.13160 0.00000 0.00000 0.00000 4.13160 0.00000 0.00000 4.13160 0.00000 0.00000 0.00000 -8.26319 0.00000 0.00000 -8.26319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.03161 *10**21 V / m**2 V20 TOT/SRF= 0.89340 -0.03027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51581 0.00000 0.00000 -0.51581 0.00000 0.00000 0.00000 -0.51581 0.00000 0.00000 -0.51581 0.00000 0.00000 0.00000 1.03161 0.00000 0.00000 1.03161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.31608 *10**21 V / m**2 V20 TOT/SRF= -0.27373 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15804 0.00000 0.00000 0.15804 0.00000 0.00000 0.00000 0.15804 0.00000 0.00000 0.15804 0.00000 0.00000 0.00000 -0.31608 0.00000 0.00000 -0.31608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.570 0.000 0.000 575.570 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115527E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115527E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040027E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855786E-03 :DEN : DENSITY INTEGRALS = -12241.304117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51977 -0.77970 -0.74006 v5,v5c,v5x -1.51977 -0.77970 -0.74006 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76244 v5,v5c,v5x -1.84197 -1.07953 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847418 -3.3847418 -3.3797386 -3.3797386 -3.3764676 :EIG00006: -3.3753856 -2.0033410 -2.0033243 -2.0033243 -2.0033143 :EIG00011: -2.0033143 -2.0032784 -2.0024485 -2.0023839 -2.0023216 :EIG00016: -2.0022365 -1.4608621 -0.4018134 -0.3578031 -0.3578031 :EIG00021: -0.3150948 -0.1766764 0.1965185 0.2981712 0.3116434 :EIG00026: 0.3116434 0.3518584 0.3780842 0.3780842 0.4542710 :EIG00031: 0.4582484 0.4970864 0.5175196 0.5175196 0.5410040 :EIG00036: 0.6199619 0.7191309 0.7257563 0.7257563 0.7897296 :EIG00041: 0.8522331 0.8796303 0.9021990 0.9596112 0.9596112 :EIG00046: 0.9783677 1.1288426 1.1331385 1.1331385 1.1676265 :EIG00051: 1.1895552 1.1951627 1.1959691 1.1959691 1.2329174 :EIG00056: 1.2329174 1.2870820 1.4078358 1.4078358 1.4771348 :EIG00061: 1.5350609 1.5642142 1.5783210 1.5904273 1.5904273 :EIG00066: 1.6492815 1.8968899 1.9006744 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303377 0.344893 2.00000000 :BAN00027: 27 0.318689 0.361807 2.00000000 :BAN00028: 28 0.334998 0.394257 2.00000000 :BAN00029: 29 0.367803 0.420169 2.00000000 :BAN00030: 30 0.402528 0.457476 2.00000000 :BAN00031: 31 0.411876 0.497181 2.00000000 :BAN00032: 32 0.425884 0.502795 2.00000000 :BAN00033: 33 0.449798 0.531484 1.94054151 :BAN00034: 34 0.462358 0.532232 1.86445606 :BAN00035: 35 0.479270 0.606022 0.12712022 :BAN00036: 36 0.486163 0.632986 0.06787211 :BAN00037: 37 0.561308 0.719131 0.00000000 :BAN00038: 38 0.568646 0.725756 0.00000000 :BAN00039: 39 0.688504 0.842973 0.00000000 :BAN00040: 40 0.754834 0.907337 0.00000000 :BAN00041: 41 0.839293 0.960759 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1988 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.208469 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035735 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1763 0.0268 2.1247 4.3082 0.0000 1.2825 1.2637 1.1819 2.4481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3693 0.3154 6.1000 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.075020 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803421 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5724 0.3162 0.0572 0.4209 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.297993 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429823869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2043393901 = 26.1840102675 sum_i Sigma_oo(i)*n(i)/2= 81.9825616082 *n/2= 81.9785729967 :EORB -0.70179945735 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326031066 Ry :2S 001: 2S -431.308810417 Ry :2PP001: 2P* -406.201446364 Ry :2P 001: 2P -378.143524999 Ry :3S 001: 3S -90.233184520 Ry :3PP001: 3P* -79.700331460 Ry :3P 001: 3P -74.276902547 Ry :3DD001: 3D* -55.807509006 Ry :3D 001: 3D -54.651501548 Ry :4S 001: 4S -16.878448648 Ry :4PP001: 4P* -13.050356780 Ry :4P 001: 4P -11.920200869 Ry :4DD001: 4D* -5.670460952 Ry :4D 001: 4D -5.478394406 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280441238 Ry :2S 002: 2S -59.205084248 Ry :2PP002: 2P* -50.907249672 Ry :2P 002: 2P -49.989830917 Ry :3S 002: 3S -5.873879127 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.665 0.000 0.000 -453.665 :1S 003: 1S -860.107184884 Ry :2S 003: 2S -108.239841412 Ry :2PP003: 2P* -96.596371200 Ry :2P 003: 2P -93.909089528 Ry :3S 003: 3S -12.997033377 Ry :3PP003: 3P* -9.086005027 Ry :3P 003: 3P -8.716963900 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900926 0.000000 485343.554771 485746.455696 :RTO002: 2 6.069091 0.000000 15302.945870 15309.014961 :RTO003: 3 40.992940 0.000000 36570.167115 36611.160055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348487 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698003 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348416 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000234 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000168 :DIS : CHARGE DISTANCE ( 0.0000408 for atom 1 spin 1) 0.0000242 :BIG check (qbig,qrms,qtot) 0.136D-04 0.182D-04 0.242D-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 15.66623 DISTAN 0.0000191 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000128 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.522D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.2617 Expected 0.0767 Next 0.9881 All 0.0572 :INFO : Bounds 0.211D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 5.219 RED 0.262 PRED 0.077 NEXT 0.988 :INFO : DMIXM and Projections 0.101D+00 0.988D+00 :DIRP : |BROYD|= 0.600D-04 |PRATT|= 0.530D-04 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.927D-04 |PRATT|= 0.794D-04 ANGLE= 18.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348423 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026131 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986164 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.905 0.000 0.000 121.905 partial forces TOTAL FORCE 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 0.000 121.905 partial forces TOTAL FORCE WITH 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 121.905000000 partial forces ------- Ba122.scf0 -------- --------- :ITE775:775. 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 = 0.17806E+00 :EFG001: EFG = -8.26231 *10**21 V / m**2 V20 TOT/SRF= -7.15537 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13115 0.00000 0.00000 4.13115 0.00000 0.00000 0.00000 4.13115 0.00000 0.00000 4.13115 0.00000 0.00000 0.00000 -8.26231 0.00000 0.00000 -8.26231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.03002 *10**21 V / m**2 V20 TOT/SRF= 0.89202 -0.03027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51501 0.00000 0.00000 -0.51501 0.00000 0.00000 0.00000 -0.51501 0.00000 0.00000 -0.51501 0.00000 0.00000 0.00000 1.03002 0.00000 0.00000 1.03002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.31562 *10**21 V / m**2 V20 TOT/SRF= -0.27333 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15781 0.00000 0.00000 0.15781 0.00000 0.00000 0.00000 0.15781 0.00000 0.00000 0.15781 0.00000 0.00000 0.00000 -0.31562 0.00000 0.00000 -0.31562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.618 0.000 0.000 575.618 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115505E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855830E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855830E-03 :DEN : DENSITY INTEGRALS = -12241.304139 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51977 -0.77971 -0.74006 v5,v5c,v5x -1.51977 -0.77971 -0.74006 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76244 v5,v5c,v5x -1.84197 -1.07953 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847429 -3.3847429 -3.3797397 -3.3797397 -3.3764677 :EIG00006: -3.3753857 -2.0033398 -2.0033235 -2.0033235 -2.0033135 :EIG00011: -2.0033135 -2.0032771 -2.0024473 -2.0023832 -2.0023204 :EIG00016: -2.0022358 -1.4608639 -0.4018143 -0.3578049 -0.3578049 :EIG00021: -0.3150948 -0.1766766 0.1965181 0.2981706 0.3116434 :EIG00026: 0.3116434 0.3518576 0.3780842 0.3780842 0.4542709 :EIG00031: 0.4582485 0.4970853 0.5175194 0.5175194 0.5410030 :EIG00036: 0.6199611 0.7191305 0.7257562 0.7257562 0.7897295 :EIG00041: 0.8522324 0.8796304 0.9021987 0.9596106 0.9596106 :EIG00046: 0.9783665 1.1288427 1.1331368 1.1331368 1.1676251 :EIG00051: 1.1895539 1.1951614 1.1959677 1.1959677 1.2329174 :EIG00056: 1.2329174 1.2870814 1.4078349 1.4078349 1.4771340 :EIG00061: 1.5350603 1.5642141 1.5783209 1.5904264 1.5904264 :EIG00066: 1.6492808 1.8968903 1.9006743 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303377 0.344893 2.00000000 :BAN00027: 27 0.318689 0.361807 2.00000000 :BAN00028: 28 0.334998 0.394257 2.00000000 :BAN00029: 29 0.367803 0.420168 2.00000000 :BAN00030: 30 0.402527 0.457476 2.00000000 :BAN00031: 31 0.411876 0.497180 2.00000000 :BAN00032: 32 0.425884 0.502795 2.00000000 :BAN00033: 33 0.449797 0.531483 1.94054149 :BAN00034: 34 0.462358 0.532231 1.86445306 :BAN00035: 35 0.479269 0.606022 0.12712000 :BAN00036: 36 0.486162 0.632986 0.06787249 :BAN00037: 37 0.561308 0.719131 0.00000000 :BAN00038: 38 0.568645 0.725756 0.00000000 :BAN00039: 39 0.688503 0.842973 0.00000000 :BAN00040: 40 0.754833 0.907336 0.00000000 :BAN00041: 41 0.839293 0.960758 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3784 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.206906 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2806 1.2639 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3154 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.018026 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803531 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.266174 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428261537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1946733649 = 26.1830860169 sum_i Sigma_oo(i)*n(i)/2= 81.9768310733 *n/2= 81.9970314858 :EORB -0.705933685044 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326028318 Ry :2S 001: 2S -431.308808599 Ry :2PP001: 2P* -406.201444344 Ry :2P 001: 2P -378.143523048 Ry :3S 001: 3S -90.233184416 Ry :3PP001: 3P* -79.700331274 Ry :3P 001: 3P -74.276902442 Ry :3DD001: 3D* -55.807508678 Ry :3D 001: 3D -54.651501248 Ry :4S 001: 4S -16.878450087 Ry :4PP001: 4P* -13.050358256 Ry :4P 001: 4P -11.920202404 Ry :4DD001: 4D* -5.670462579 Ry :4D 001: 4D -5.478396050 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280442797 Ry :2S 002: 2S -59.205085780 Ry :2PP002: 2P* -50.907251218 Ry :2P 002: 2P -49.989832461 Ry :3S 002: 3S -5.873879972 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.693 0.000 0.000 -453.693 :1S 003: 1S -860.107181886 Ry :2S 003: 2S -108.239839006 Ry :2PP003: 2P* -96.596368689 Ry :2P 003: 2P -93.909087030 Ry :3S 003: 3S -12.997032297 Ry :3PP003: 3P* -9.086003964 Ry :3P 003: 3P -8.716962864 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905238 0.000000 485343.554391 485746.459629 :RTO002: 2 6.069604 0.000000 15302.945884 15309.015487 :RTO003: 3 40.994823 0.000000 36570.167106 36611.161929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698574 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348750 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348423 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003685 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000943 :DIS : CHARGE DISTANCE ( 0.0003685 for atom 2 spin 1) 0.0001942 :BIG check (qbig,qrms,qtot) 0.123D-03 0.171D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66622 DISTAN 0.0000897 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002234 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 12.7716 Expected 0.9881 Next 0.0686 All 13.5641 :INFO : Bounds 0.506D-01 0.200D+00 0.146D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 5.023 RED 12.772 PRED 0.988 NEXT 0.069 :INFO : DMIXM and Projections 0.506D-01 0.686D-01 :DIRP : |BROYD|= 0.340D-04 |PRATT|= 0.120D-03 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.709D-04 |PRATT|= 0.530D-03 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552891 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348422 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988726 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.925 0.000 0.000 121.925 partial forces TOTAL FORCE 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 0.000 121.925 partial forces TOTAL FORCE WITH 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 121.925000000 partial forces ------- Ba122.scf0 -------- --------- :ITE776:776. 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 = 0.17806E+00 :EFG001: EFG = -8.26271 *10**21 V / m**2 V20 TOT/SRF= -7.15572 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13135 0.00000 0.00000 4.13135 0.00000 0.00000 0.00000 4.13135 0.00000 0.00000 4.13135 0.00000 0.00000 0.00000 -8.26271 0.00000 0.00000 -8.26271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.03051 *10**21 V / m**2 V20 TOT/SRF= 0.89245 -0.03027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51526 0.00000 0.00000 -0.51526 0.00000 0.00000 0.00000 -0.51526 0.00000 0.00000 -0.51526 0.00000 0.00000 0.00000 1.03051 0.00000 0.00000 1.03051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.31580 *10**21 V / m**2 V20 TOT/SRF= -0.27349 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15790 0.00000 0.00000 0.15790 0.00000 0.00000 0.00000 0.15790 0.00000 0.00000 0.15790 0.00000 0.00000 0.00000 -0.31580 0.00000 0.00000 -0.31580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.606 0.000 0.000 575.606 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115511E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115511E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039905E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039905E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855837E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855837E-03 :DEN : DENSITY INTEGRALS = -12241.304196 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51977 -0.77971 -0.74006 v5,v5c,v5x -1.51977 -0.77971 -0.74006 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76244 v5,v5c,v5x -1.84197 -1.07953 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847420 -3.3847420 -3.3797388 -3.3797388 -3.3764670 :EIG00006: -3.3753850 -2.0033399 -2.0033234 -2.0033234 -2.0033134 :EIG00011: -2.0033134 -2.0032772 -2.0024474 -2.0023831 -2.0023205 :EIG00016: -2.0022357 -1.4608628 -0.4018136 -0.3578038 -0.3578038 :EIG00021: -0.3150947 -0.1766763 0.1965184 0.2981709 0.3116436 :EIG00026: 0.3116436 0.3518581 0.3780844 0.3780844 0.4542713 :EIG00031: 0.4582488 0.4970860 0.5175197 0.5175197 0.5410037 :EIG00036: 0.6199617 0.7191309 0.7257566 0.7257566 0.7897296 :EIG00041: 0.8522329 0.8796305 0.9021989 0.9596110 0.9596110 :EIG00046: 0.9783673 1.1288428 1.1331379 1.1331379 1.1676260 :EIG00051: 1.1895547 1.1951623 1.1959686 1.1959686 1.2329175 :EIG00056: 1.2329175 1.2870819 1.4078354 1.4078354 1.4771344 :EIG00061: 1.5350607 1.5642143 1.5783210 1.5904270 1.5904270 :EIG00066: 1.6492813 1.8968902 1.9006744 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303377 0.344893 2.00000000 :BAN00027: 27 0.318689 0.361807 2.00000000 :BAN00028: 28 0.334998 0.394257 2.00000000 :BAN00029: 29 0.367804 0.420168 2.00000000 :BAN00030: 30 0.402528 0.457477 2.00000000 :BAN00031: 31 0.411876 0.497181 2.00000000 :BAN00032: 32 0.425884 0.502795 2.00000000 :BAN00033: 33 0.449798 0.531484 1.94054054 :BAN00034: 34 0.462358 0.532232 1.86445196 :BAN00035: 35 0.479270 0.606022 0.12711905 :BAN00036: 36 0.486163 0.632986 0.06787194 :BAN00037: 37 0.561308 0.719131 0.00000000 :BAN00038: 38 0.568646 0.725757 0.00000000 :BAN00039: 39 0.688504 0.842973 0.00000000 :BAN00040: 40 0.754834 0.907336 0.00000000 :BAN00041: 41 0.839293 0.960759 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3784 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.206929 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2806 1.2639 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3154 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.017995 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803532 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.266148 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428235225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1946733649 = 26.1830860169 sum_i Sigma_oo(i)*n(i)/2= 81.9768310733 *n/2= 81.9970314858 :EORB -0.705933685044 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326029006 Ry :2S 001: 2S -431.308808893 Ry :2PP001: 2P* -406.201444723 Ry :2P 001: 2P -378.143523398 Ry :3S 001: 3S -90.233184005 Ry :3PP001: 3P* -79.700330896 Ry :3P 001: 3P -74.276902031 Ry :3DD001: 3D* -55.807508358 Ry :3D 001: 3D -54.651500917 Ry :4S 001: 4S -16.878449064 Ry :4PP001: 4P* -13.050357220 Ry :4P 001: 4P -11.920201347 Ry :4DD001: 4D* -5.670461489 Ry :4D 001: 4D -5.478394955 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280442223 Ry :2S 002: 2S -59.205084732 Ry :2PP002: 2P* -50.907250222 Ry :2P 002: 2P -49.989831461 Ry :3S 002: 3S -5.873879121 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.686 0.000 0.000 -453.686 :1S 003: 1S -860.107182590 Ry :2S 003: 2S -108.239839521 Ry :2PP003: 2P* -96.596369239 Ry :2P 003: 2P -93.909087576 Ry :3S 003: 3S -12.997032313 Ry :3PP003: 3P* -9.086003975 Ry :3P 003: 3P -8.716962865 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905189 0.000000 485343.554544 485746.459733 :RTO002: 2 6.069607 0.000000 15302.945880 15309.015487 :RTO003: 3 40.994820 0.000000 36570.167115 36611.161935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552891 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348422 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003628 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000937 :DIS : CHARGE DISTANCE ( 0.0003628 for atom 2 spin 1) 0.0001914 :BIG check (qbig,qrms,qtot) 0.121D-03 0.168D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0000891 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002220 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 0.9935 Expected 0.0686 Next 0.0301 All 0.9938 :INFO : Bounds 0.509D-01 0.200D+00 0.333D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.849 RED 0.993 PRED 0.069 NEXT 0.030 :INFO : DMIXM and Projections 0.509D-01 0.301D-01 :DIRP : |BROYD|= 0.386D-03 |PRATT|= 0.116D-03 ANGLE= 116.4 DEGREES :DIRB : |BROYD|= 0.851D-03 |PRATT|= 0.529D-03 ANGLE= 139.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697752 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348474 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988725 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.920 0.000 0.000 121.920 partial forces TOTAL FORCE 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 0.000 121.920 partial forces TOTAL FORCE WITH 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 121.920000000 partial forces ------- Ba122.scf0 -------- --------- :ITE777:777. 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 = 0.17805E+00 :EFG001: EFG = -8.25751 *10**21 V / m**2 V20 TOT/SRF= -7.15121 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12876 0.00000 0.00000 4.12876 0.00000 0.00000 0.00000 4.12876 0.00000 0.00000 4.12876 0.00000 0.00000 0.00000 -8.25751 0.00000 0.00000 -8.25751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.02464 *10**21 V / m**2 V20 TOT/SRF= 0.88736 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51232 0.00000 0.00000 -0.51232 0.00000 0.00000 0.00000 -0.51232 0.00000 0.00000 -0.51232 0.00000 0.00000 0.00000 1.02464 0.00000 0.00000 1.02464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.31356 *10**21 V / m**2 V20 TOT/SRF= -0.27155 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15678 0.00000 0.00000 0.15678 0.00000 0.00000 0.00000 0.15678 0.00000 0.00000 0.15678 0.00000 0.00000 0.00000 -0.31356 0.00000 0.00000 -0.31356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.713 0.000 0.000 575.713 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115379E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115379E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037700E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855688E-03 :DEN : DENSITY INTEGRALS = -12241.303759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51978 -0.77971 -0.74007 v5,v5c,v5x -1.51978 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76244 v5,v5c,v5x -1.84197 -1.07953 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847471 -3.3847471 -3.3797440 -3.3797440 -3.3764698 :EIG00006: -3.3753879 -2.0033389 -2.0033242 -2.0033242 -2.0033142 :EIG00011: -2.0033142 -2.0032763 -2.0024466 -2.0023843 -2.0023197 :EIG00016: -2.0022369 -1.4608758 -0.4018217 -0.3578163 -0.3578163 :EIG00021: -0.3150958 -0.1766793 0.1965148 0.2981677 0.3116428 :EIG00026: 0.3116428 0.3518554 0.3780839 0.3780839 0.4542696 :EIG00031: 0.4582489 0.4970814 0.5175178 0.5175178 0.5410000 :EIG00036: 0.6199555 0.7191276 0.7257543 0.7257543 0.7897278 :EIG00041: 0.8522268 0.8796299 0.9021969 0.9596061 0.9596061 :EIG00046: 0.9783578 1.1288428 1.1331259 1.1331259 1.1676148 :EIG00051: 1.1895455 1.1951514 1.1959583 1.1959583 1.2329159 :EIG00056: 1.2329159 1.2870773 1.4078290 1.4078290 1.4771292 :EIG00061: 1.5350559 1.5642124 1.5783202 1.5904200 1.5904200 :EIG00066: 1.6492758 1.8968907 1.9006723 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303377 0.344893 2.00000000 :BAN00027: 27 0.318688 0.361806 2.00000000 :BAN00028: 28 0.334997 0.394256 2.00000000 :BAN00029: 29 0.367802 0.420166 2.00000000 :BAN00030: 30 0.402526 0.457476 2.00000000 :BAN00031: 31 0.411875 0.497176 2.00000000 :BAN00032: 32 0.425881 0.502791 2.00000000 :BAN00033: 33 0.449795 0.531482 1.94054299 :BAN00034: 34 0.462356 0.532230 1.86444952 :BAN00035: 35 0.479267 0.606019 0.12712391 :BAN00036: 36 0.486160 0.632983 0.06787668 :BAN00037: 37 0.561305 0.719128 0.00000000 :BAN00038: 38 0.568643 0.725754 0.00000000 :BAN00039: 39 0.688497 0.842970 0.00000000 :BAN00040: 40 0.754828 0.907330 0.00000000 :BAN00041: 41 0.839287 0.960752 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00832 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3783 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.206546 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2806 1.2639 1.1802 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3154 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.018760 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803529 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.266500 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428435981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1946733649 = 26.1830860169 sum_i Sigma_oo(i)*n(i)/2= 81.9768310733 *n/2= 81.9970314858 :EORB -0.705933685044 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326020556 Ry :2S 001: 2S -431.308805179 Ry :2PP001: 2P* -406.201439997 Ry :2P 001: 2P -378.143519017 Ry :3S 001: 3S -90.233188786 Ry :3PP001: 3P* -79.700335274 Ry :3P 001: 3P -74.276906804 Ry :3DD001: 3D* -55.807512035 Ry :3D 001: 3D -54.651504737 Ry :4S 001: 4S -16.878461161 Ry :4PP001: 4P* -13.050369472 Ry :4P 001: 4P -11.920213851 Ry :4DD001: 4D* -5.670474371 Ry :4D 001: 4D -5.478407907 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280443915 Ry :2S 002: 2S -59.205090561 Ry :2PP002: 2P* -50.907255580 Ry :2P 002: 2P -49.989836858 Ry :3S 002: 3S -5.873884004 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.734 0.000 0.000 -453.734 :1S 003: 1S -860.107174507 Ry :2S 003: 2S -108.239833741 Ry :2PP003: 2P* -96.596363030 Ry :2P 003: 2P -93.909081425 Ry :3S 003: 3S -12.997032195 Ry :3PP003: 3P* -9.086003916 Ry :3P 003: 3P -8.716962912 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905850 0.000000 485343.552707 485746.458556 :RTO002: 2 6.069568 0.000000 15302.945898 15309.015466 :RTO003: 3 40.994862 0.000000 36570.167008 36611.161870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491033 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348752 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697752 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348474 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004033 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001062 :DIS : CHARGE DISTANCE ( 0.0004033 for atom 2 spin 1) 0.0002178 :BIG check (qbig,qrms,qtot) 0.134D-03 0.188D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66608 DISTAN 0.0000975 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002374 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 1.0818 Expected 0.0301 Next 0.0267 All 1.0703 :INFO : Bounds 0.476D-01 0.200D+00 0.374D+01 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 4.686 RED 1.082 PRED 0.030 NEXT 0.027 :INFO : DMIXM and Projections 0.476D-01 0.267D-01 :DIRP : |BROYD|= 0.196D-04 |PRATT|= 0.114D-03 ANGLE= 141.0 DEGREES :DIRB : |BROYD|= 0.748D-04 |PRATT|= 0.528D-03 ANGLE= 156.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697748 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348480 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988725 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.979 0.000 0.000 121.979 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 0.000 121.979 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 121.979000000 partial forces ------- Ba122.scf0 -------- --------- :ITE778:778. 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 = 0.17805E+00 :EFG001: EFG = -8.25725 *10**21 V / m**2 V20 TOT/SRF= -7.15099 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12863 0.00000 0.00000 4.12863 0.00000 0.00000 0.00000 4.12863 0.00000 0.00000 4.12863 0.00000 0.00000 0.00000 -8.25725 0.00000 0.00000 -8.25725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.02466 *10**21 V / m**2 V20 TOT/SRF= 0.88739 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51233 0.00000 0.00000 -0.51233 0.00000 0.00000 0.00000 -0.51233 0.00000 0.00000 -0.51233 0.00000 0.00000 0.00000 1.02466 0.00000 0.00000 1.02466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.31360 *10**21 V / m**2 V20 TOT/SRF= -0.27159 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15680 0.00000 0.00000 0.15680 0.00000 0.00000 0.00000 0.15680 0.00000 0.00000 0.15680 0.00000 0.00000 0.00000 -0.31360 0.00000 0.00000 -0.31360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.721 0.000 0.000 575.721 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115365E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037646E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037646E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855639E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855639E-03 :DEN : DENSITY INTEGRALS = -12241.303695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51978 -0.77971 -0.74007 v5,v5c,v5x -1.51978 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76244 v5,v5c,v5x -1.84197 -1.07953 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847472 -3.3847472 -3.3797440 -3.3797440 -3.3764706 :EIG00006: -3.3753886 -2.0033397 -2.0033250 -2.0033250 -2.0033150 :EIG00011: -2.0033150 -2.0032771 -2.0024474 -2.0023851 -2.0023205 :EIG00016: -2.0022377 -1.4608759 -0.4018218 -0.3578162 -0.3578162 :EIG00021: -0.3150961 -0.1766796 0.1965146 0.2981676 0.3116424 :EIG00026: 0.3116424 0.3518554 0.3780836 0.3780836 0.4542694 :EIG00031: 0.4582485 0.4970813 0.5175175 0.5175175 0.5410001 :EIG00036: 0.6199556 0.7191275 0.7257541 0.7257541 0.7897276 :EIG00041: 0.8522267 0.8796297 0.9021967 0.9596060 0.9596060 :EIG00046: 0.9783579 1.1288427 1.1331259 1.1331259 1.1676148 :EIG00051: 1.1895454 1.1951514 1.1959582 1.1959582 1.2329158 :EIG00056: 1.2329158 1.2870773 1.4078289 1.4078289 1.4771289 :EIG00061: 1.5350558 1.5642122 1.5783200 1.5904199 1.5904199 :EIG00066: 1.6492758 1.8968904 1.9006721 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303376 0.344892 2.00000000 :BAN00027: 27 0.318688 0.361805 2.00000000 :BAN00028: 28 0.334997 0.394256 2.00000000 :BAN00029: 29 0.367802 0.420166 2.00000000 :BAN00030: 30 0.402526 0.457476 2.00000000 :BAN00031: 31 0.411874 0.497176 2.00000000 :BAN00032: 32 0.425881 0.502791 2.00000000 :BAN00033: 33 0.449795 0.531482 1.94054447 :BAN00034: 34 0.462356 0.532230 1.86445305 :BAN00035: 35 0.479267 0.606018 0.12712533 :BAN00036: 36 0.486160 0.632983 0.06787733 :BAN00037: 37 0.561305 0.719127 0.00000000 :BAN00038: 38 0.568643 0.725754 0.00000000 :BAN00039: 39 0.688497 0.842970 0.00000000 :BAN00040: 40 0.754828 0.907330 0.00000000 :BAN00041: 41 0.839287 0.960752 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00832 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3783 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.206520 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2806 1.2639 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3154 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.018534 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803530 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.266504 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428462269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1946733649 = 26.1830860169 sum_i Sigma_oo(i)*n(i)/2= 81.9768310733 *n/2= 81.9970314858 :EORB -0.705933685044 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326020137 Ry :2S 001: 2S -431.308804853 Ry :2PP001: 2P* -406.201439653 Ry :2P 001: 2P -378.143518679 Ry :3S 001: 3S -90.233188599 Ry :3PP001: 3P* -79.700335080 Ry :3P 001: 3P -74.276906618 Ry :3DD001: 3D* -55.807511831 Ry :3D 001: 3D -54.651504535 Ry :4S 001: 4S -16.878461110 Ry :4PP001: 4P* -13.050369424 Ry :4P 001: 4P -11.920213808 Ry :4DD001: 4D* -5.670474339 Ry :4D 001: 4D -5.478407877 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280444468 Ry :2S 002: 2S -59.205091053 Ry :2PP002: 2P* -50.907256083 Ry :2P 002: 2P -49.989837359 Ry :3S 002: 3S -5.873884292 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.737 0.000 0.000 -453.737 :1S 003: 1S -860.107175683 Ry :2S 003: 2S -108.239834828 Ry :2PP003: 2P* -96.596364135 Ry :2P 003: 2P -93.909082527 Ry :3S 003: 3S -12.997033004 Ry :3PP003: 3P* -9.086004722 Ry :3P 003: 3P -8.716963712 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905841 0.000000 485343.552673 485746.458514 :RTO002: 2 6.069567 0.000000 15302.945903 15309.015470 :RTO003: 3 40.994874 0.000000 36570.167020 36611.161894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348762 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027215 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697748 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348480 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001072 :DIS : CHARGE DISTANCE ( 0.0004045 for atom 2 spin 1) 0.0002187 :BIG check (qbig,qrms,qtot) 0.135D-03 0.188D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66608 DISTAN 0.0000982 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002390 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 1.0068 Expected 0.0267 Next 0.0245 All 1.0068 :INFO : Bounds 0.473D-01 0.200D+00 0.409D+01 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 4.539 RED 1.007 PRED 0.027 NEXT 0.024 :INFO : DMIXM and Projections 0.473D-01 0.245D-01 :DIRP : |BROYD|= 0.655D-04 |PRATT|= 0.111D-03 ANGLE= 147.5 DEGREES :DIRB : |BROYD|= 0.280D-03 |PRATT|= 0.527D-03 ANGLE= 159.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553293 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697741 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988726 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.984 0.000 0.000 121.984 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 0.000 121.984 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 121.984000000 partial forces ------- Ba122.scf0 -------- --------- :ITE779:779. 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 = 0.17805E+00 :EFG001: EFG = -8.25650 *10**21 V / m**2 V20 TOT/SRF= -7.15034 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12825 0.00000 0.00000 4.12825 0.00000 0.00000 0.00000 4.12825 0.00000 0.00000 4.12825 0.00000 0.00000 0.00000 -8.25650 0.00000 0.00000 -8.25650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.02510 *10**21 V / m**2 V20 TOT/SRF= 0.88777 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51255 0.00000 0.00000 -0.51255 0.00000 0.00000 0.00000 -0.51255 0.00000 0.00000 -0.51255 0.00000 0.00000 0.00000 1.02510 0.00000 0.00000 1.02510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31397 *10**21 V / m**2 V20 TOT/SRF= -0.27190 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15698 0.00000 0.00000 0.15698 0.00000 0.00000 0.00000 0.15698 0.00000 0.00000 0.15698 0.00000 0.00000 0.00000 -0.31397 0.00000 0.00000 -0.31397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.748 0.000 0.000 575.748 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115323E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037500E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855441E-03 :DEN : DENSITY INTEGRALS = -12241.303407 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51978 -0.77971 -0.74007 v5,v5c,v5x -1.51978 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76244 v5,v5c,v5x -1.84197 -1.07953 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847474 -3.3847474 -3.3797442 -3.3797442 -3.3764740 :EIG00006: -3.3753920 -2.0033430 -2.0033282 -2.0033282 -2.0033182 :EIG00011: -2.0033182 -2.0032803 -2.0024506 -2.0023882 -2.0023237 :EIG00016: -2.0022408 -1.4608758 -0.4018221 -0.3578159 -0.3578159 :EIG00021: -0.3150973 -0.1766808 0.1965140 0.2981671 0.3116409 :EIG00026: 0.3116409 0.3518555 0.3780823 0.3780823 0.4542681 :EIG00031: 0.4582468 0.4970813 0.5175159 0.5175159 0.5410005 :EIG00036: 0.6199561 0.7191269 0.7257529 0.7257529 0.7897267 :EIG00041: 0.8522264 0.8796288 0.9021959 0.9596059 0.9596059 :EIG00046: 0.9783584 1.1288420 1.1331261 1.1331261 1.1676150 :EIG00051: 1.1895454 1.1951514 1.1959581 1.1959581 1.2329152 :EIG00056: 1.2329152 1.2870774 1.4078286 1.4078286 1.4771277 :EIG00061: 1.5350553 1.5642115 1.5783194 1.5904197 1.5904197 :EIG00066: 1.6492759 1.8968896 1.9006712 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303375 0.344892 2.00000000 :BAN00027: 27 0.318687 0.361805 2.00000000 :BAN00028: 28 0.334996 0.394254 2.00000000 :BAN00029: 29 0.367801 0.420165 2.00000000 :BAN00030: 30 0.402525 0.457474 2.00000000 :BAN00031: 31 0.411873 0.497176 2.00000000 :BAN00032: 32 0.425880 0.502791 2.00000000 :BAN00033: 33 0.449794 0.531480 1.94054500 :BAN00034: 34 0.462354 0.532228 1.86445638 :BAN00035: 35 0.479265 0.606018 0.12712437 :BAN00036: 36 0.486159 0.632982 0.06787425 :BAN00037: 37 0.561305 0.719127 0.00000000 :BAN00038: 38 0.568643 0.725753 0.00000000 :BAN00039: 39 0.688497 0.842969 0.00000000 :BAN00040: 40 0.754828 0.907330 0.00000000 :BAN00041: 41 0.839287 0.960752 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00832 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3783 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.206447 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2806 1.2639 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3154 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.017444 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803532 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.266499 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428568659 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1946733649 = 26.1830860169 sum_i Sigma_oo(i)*n(i)/2= 81.9768310733 *n/2= 81.9970314858 :EORB -0.705933685044 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326019424 Ry :2S 001: 2S -431.308804275 Ry :2PP001: 2P* -406.201439056 Ry :2P 001: 2P -378.143518089 Ry :3S 001: 3S -90.233188135 Ry :3PP001: 3P* -79.700334610 Ry :3P 001: 3P -74.276906154 Ry :3DD001: 3D* -55.807511355 Ry :3D 001: 3D -54.651504062 Ry :4S 001: 4S -16.878460788 Ry :4PP001: 4P* -13.050369107 Ry :4P 001: 4P -11.920213497 Ry :4DD001: 4D* -5.670474049 Ry :4D 001: 4D -5.478407589 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280447096 Ry :2S 002: 2S -59.205093455 Ry :2PP002: 2P* -50.907258529 Ry :2P 002: 2P -49.989839801 Ry :3S 002: 3S -5.873885627 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.748 0.000 0.000 -453.748 :1S 003: 1S -860.107180761 Ry :2S 003: 2S -108.239839442 Ry :2PP003: 2P* -96.596368838 Ry :2P 003: 2P -93.909087218 Ry :3S 003: 3S -12.997036300 Ry :3PP003: 3P* -9.086008002 Ry :3P 003: 3P -8.716966967 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905787 0.000000 485343.552638 485746.458425 :RTO002: 2 6.069566 0.000000 15302.945927 15309.015493 :RTO003: 3 40.994919 0.000000 36570.167072 36611.161991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348816 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553293 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697741 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000693 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004111 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001107 :DIS : CHARGE DISTANCE ( 0.0004111 for atom 2 spin 1) 0.0002226 :BIG check (qbig,qrms,qtot) 0.137D-03 0.192D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66607 DISTAN 0.0001006 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002454 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 1.0259 Expected 0.0245 Next 0.0248 All 1.0267 :INFO : Bounds 0.460D-01 0.200D+00 0.403D+01 0.460D-01 :DIRM : MEMORY 8/8 RESCALE 4.403 RED 1.026 PRED 0.024 NEXT 0.025 :INFO : DMIXM and Projections 0.460D-01 0.248D-01 :DIRP : |BROYD|= 0.871D-05 |PRATT|= 0.107D-03 ANGLE= 90.5 DEGREES :DIRB : |BROYD|= 0.178D-04 |PRATT|= 0.526D-03 ANGLE= 55.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348497 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988727 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.000 0.000 0.000 122.000 partial forces TOTAL FORCE 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 0.000 122.000 partial forces TOTAL FORCE WITH 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 122.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE780:780. 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 = 0.17805E+00 :EFG001: EFG = -8.25666 *10**21 V / m**2 V20 TOT/SRF= -7.15048 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12833 0.00000 0.00000 4.12833 0.00000 0.00000 0.00000 4.12833 0.00000 0.00000 4.12833 0.00000 0.00000 0.00000 -8.25666 0.00000 0.00000 -8.25666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.02537 *10**21 V / m**2 V20 TOT/SRF= 0.88799 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51268 0.00000 0.00000 -0.51268 0.00000 0.00000 0.00000 -0.51268 0.00000 0.00000 -0.51268 0.00000 0.00000 0.00000 1.02537 0.00000 0.00000 1.02537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31397 *10**21 V / m**2 V20 TOT/SRF= -0.27190 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15698 0.00000 0.00000 0.15698 0.00000 0.00000 0.00000 0.15698 0.00000 0.00000 0.15698 0.00000 0.00000 0.00000 -0.31397 0.00000 0.00000 -0.31397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.731 0.000 0.000 575.731 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115331E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115331E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037505E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855439E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855439E-03 :DEN : DENSITY INTEGRALS = -12241.303408 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51978 -0.77971 -0.74007 v5,v5c,v5x -1.51978 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76244 v5,v5c,v5x -1.84197 -1.07953 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847474 -3.3847474 -3.3797442 -3.3797442 -3.3764738 :EIG00006: -3.3753918 -2.0033429 -2.0033280 -2.0033280 -2.0033180 :EIG00011: -2.0033180 -2.0032803 -2.0024505 -2.0023880 -2.0023236 :EIG00016: -2.0022406 -1.4608759 -0.4018222 -0.3578160 -0.3578160 :EIG00021: -0.3150972 -0.1766807 0.1965140 0.2981672 0.3116410 :EIG00026: 0.3116410 0.3518555 0.3780824 0.3780824 0.4542681 :EIG00031: 0.4582469 0.4970813 0.5175160 0.5175160 0.5410004 :EIG00036: 0.6199559 0.7191269 0.7257529 0.7257529 0.7897268 :EIG00041: 0.8522263 0.8796289 0.9021959 0.9596058 0.9596058 :EIG00046: 0.9783582 1.1288420 1.1331260 1.1331260 1.1676148 :EIG00051: 1.1895453 1.1951513 1.1959581 1.1959581 1.2329152 :EIG00056: 1.2329152 1.2870773 1.4078286 1.4078286 1.4771279 :EIG00061: 1.5350554 1.5642115 1.5783194 1.5904196 1.5904196 :EIG00066: 1.6492758 1.8968896 1.9006712 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303375 0.344892 2.00000000 :BAN00027: 27 0.318687 0.361805 2.00000000 :BAN00028: 28 0.334996 0.394254 2.00000000 :BAN00029: 29 0.367801 0.420165 2.00000000 :BAN00030: 30 0.402525 0.457474 2.00000000 :BAN00031: 31 0.411873 0.497176 2.00000000 :BAN00032: 32 0.425880 0.502791 2.00000000 :BAN00033: 33 0.449794 0.531480 1.94054486 :BAN00034: 34 0.462354 0.532228 1.86445619 :BAN00035: 35 0.479265 0.606018 0.12712450 :BAN00036: 36 0.486159 0.632982 0.06787446 :BAN00037: 37 0.561305 0.719127 0.00000000 :BAN00038: 38 0.568643 0.725753 0.00000000 :BAN00039: 39 0.688497 0.842969 0.00000000 :BAN00040: 40 0.754828 0.907330 0.00000000 :BAN00041: 41 0.839287 0.960752 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00832 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3783 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.206487 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2806 1.2639 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3154 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.017521 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803531 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.266483 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999985 :SUM : SUM OF EIGENVALUES = -77.428568998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1946733649 = 26.1830860169 sum_i Sigma_oo(i)*n(i)/2= 81.9768310733 *n/2= 81.9970314858 :EORB -0.705933685044 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326020148 Ry :2S 001: 2S -431.308804889 Ry :2PP001: 2P* -406.201439692 Ry :2P 001: 2P -378.143518718 Ry :3S 001: 3S -90.233188551 Ry :3PP001: 3P* -79.700335035 Ry :3P 001: 3P -74.276906570 Ry :3DD001: 3D* -55.807511797 Ry :3D 001: 3D -54.651504500 Ry :4S 001: 4S -16.878461002 Ry :4PP001: 4P* -13.050369314 Ry :4P 001: 4P -11.920213695 Ry :4DD001: 4D* -5.670474229 Ry :4D 001: 4D -5.478407767 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280446318 Ry :2S 002: 2S -59.205093049 Ry :2PP002: 2P* -50.907258074 Ry :2P 002: 2P -49.989839350 Ry :3S 002: 3S -5.873885594 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.738 0.000 0.000 -453.738 :1S 003: 1S -860.107180644 Ry :2S 003: 2S -108.239839293 Ry :2PP003: 2P* -96.596368692 Ry :2P 003: 2P -93.909087072 Ry :3S 003: 3S -12.997036185 Ry :3PP003: 3P* -9.086007888 Ry :3P 003: 3P -8.716966853 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905788 0.000000 485343.552687 485746.458474 :RTO002: 2 6.069565 0.000000 15302.945920 15309.015485 :RTO003: 3 40.994915 0.000000 36570.167056 36611.161971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698693 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348780 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99416 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348497 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004101 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001103 :DIS : CHARGE DISTANCE ( 0.0004101 for atom 2 spin 1) 0.0002219 :BIG check (qbig,qrms,qtot) 0.137D-03 0.191D-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 15.66607 DISTAN 0.0001007 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002450 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9997 Expected 0.0248 Next 0.0162 All 0.9984 :INFO : Bounds 0.461D-01 0.200D+00 0.615D+01 0.461D-01 :DIRM : MEMORY 8/8 RESCALE 4.280 RED 1.000 PRED 0.025 NEXT 0.016 :INFO : DMIXM and Projections 0.461D-01 0.162D-01 :DIRP : |BROYD|= 0.856D-04 |PRATT|= 0.104D-03 ANGLE= 41.1 DEGREES :DIRB : |BROYD|= 0.244D-03 |PRATT|= 0.526D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697709 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348538 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988731 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.993 0.000 0.000 121.993 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 0.000 121.993 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 121.993000000 partial forces ------- Ba122.scf0 -------- --------- :ITE781:781. 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 = 0.17805E+00 :EFG001: EFG = -8.25588 *10**21 V / m**2 V20 TOT/SRF= -7.14980 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12794 0.00000 0.00000 4.12794 0.00000 0.00000 0.00000 4.12794 0.00000 0.00000 4.12794 0.00000 0.00000 0.00000 -8.25588 0.00000 0.00000 -8.25588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.02244 *10**21 V / m**2 V20 TOT/SRF= 0.88546 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51122 0.00000 0.00000 -0.51122 0.00000 0.00000 0.00000 -0.51122 0.00000 0.00000 -0.51122 0.00000 0.00000 0.00000 1.02244 0.00000 0.00000 1.02244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31353 *10**21 V / m**2 V20 TOT/SRF= -0.27153 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15677 0.00000 0.00000 0.15677 0.00000 0.00000 0.00000 0.15677 0.00000 0.00000 0.15677 0.00000 0.00000 0.00000 -0.31353 0.00000 0.00000 -0.31353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.825 0.000 0.000 575.825 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115279E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115279E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037726E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855659E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855659E-03 :DEN : DENSITY INTEGRALS = -12241.303872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51978 -0.77971 -0.74007 v5,v5c,v5x -1.51978 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76244 v5,v5c,v5x -1.84197 -1.07953 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847439 -3.3847439 -3.3797407 -3.3797407 -3.3764682 :EIG00006: -3.3753862 -2.0033398 -2.0033254 -2.0033254 -2.0033155 :EIG00011: -2.0033155 -2.0032772 -2.0024475 -2.0023857 -2.0023205 :EIG00016: -2.0022382 -1.4608755 -0.4018216 -0.3578157 -0.3578157 :EIG00021: -0.3150970 -0.1766802 0.1965149 0.2981683 0.3116433 :EIG00026: 0.3116433 0.3518575 0.3780839 0.3780839 0.4542711 :EIG00031: 0.4582504 0.4970839 0.5175187 0.5175187 0.5410032 :EIG00036: 0.6199562 0.7191279 0.7257553 0.7257553 0.7897271 :EIG00041: 0.8522271 0.8796301 0.9021969 0.9596061 0.9596061 :EIG00046: 0.9783589 1.1288427 1.1331265 1.1331265 1.1676154 :EIG00051: 1.1895458 1.1951521 1.1959584 1.1959584 1.2329160 :EIG00056: 1.2329160 1.2870779 1.4078287 1.4078287 1.4771277 :EIG00061: 1.5350555 1.5642119 1.5783202 1.5904203 1.5904203 :EIG00066: 1.6492764 1.8968906 1.9006719 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303377 0.344892 2.00000000 :BAN00027: 27 0.318689 0.361806 2.00000000 :BAN00028: 28 0.334998 0.394256 2.00000000 :BAN00029: 29 0.367803 0.420168 2.00000000 :BAN00030: 30 0.402526 0.457478 2.00000000 :BAN00031: 31 0.411875 0.497179 2.00000000 :BAN00032: 32 0.425882 0.502792 2.00000000 :BAN00033: 33 0.449797 0.531483 1.94054149 :BAN00034: 34 0.462358 0.532231 1.86444880 :BAN00035: 35 0.479269 0.606020 0.12712287 :BAN00036: 36 0.486161 0.632984 0.06787662 :BAN00037: 37 0.561308 0.719128 0.00000000 :BAN00038: 38 0.568646 0.725755 0.00000000 :BAN00039: 39 0.688498 0.842970 0.00000000 :BAN00040: 40 0.754828 0.907330 0.00000000 :BAN00041: 41 0.839287 0.960752 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3784 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.206202 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035746 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2806 1.2639 1.1802 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3154 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.018281 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803535 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.266630 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428404476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1946733649 = 26.1830860169 sum_i Sigma_oo(i)*n(i)/2= 81.9768310733 *n/2= 81.9970314858 :EORB -0.705933685044 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326014907 Ry :2S 001: 2S -431.308800492 Ry :2PP001: 2P* -406.201435110 Ry :2P 001: 2P -378.143514199 Ry :3S 001: 3S -90.233185808 Ry :3PP001: 3P* -79.700332213 Ry :3P 001: 3P -74.276903827 Ry :3DD001: 3D* -55.807508833 Ry :3D 001: 3D -54.651501565 Ry :4S 001: 4S -16.878459904 Ry :4PP001: 4P* -13.050368268 Ry :4P 001: 4P -11.920212722 Ry :4DD001: 4D* -5.670473385 Ry :4D 001: 4D -5.478406944 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280446859 Ry :2S 002: 2S -59.205089856 Ry :2PP002: 2P* -50.907255338 Ry :2P 002: 2P -49.989836574 Ry :3S 002: 3S -5.873881109 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.793 0.000 0.000 -453.793 :1S 003: 1S -860.107175753 Ry :2S 003: 2S -108.239835258 Ry :2PP003: 2P* -96.596364526 Ry :2P 003: 2P -93.909082923 Ry :3S 003: 3S -12.997033278 Ry :3PP003: 3P* -9.086004999 Ry :3P 003: 3P -8.716963987 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905887 0.000000 485343.552293 485746.458180 :RTO002: 2 6.069572 0.000000 15302.945939 15309.015510 :RTO003: 3 40.994893 0.000000 36570.167146 36611.162039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553189 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697709 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348538 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026014 :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 = 0.0003866 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001117 :DIS : CHARGE DISTANCE ( 0.0003866 for atom 2 spin 1) 0.0002144 :BIG check (qbig,qrms,qtot) 0.129D-03 0.182D-03 0.214D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66608 DISTAN 0.0000980 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002390 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 0.9741 Expected 0.0162 Next 0.0092 All 0.9756 :INFO : Bounds 0.472D-01 0.200D+00 0.108D+02 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.166 RED 0.974 PRED 0.016 NEXT 0.009 :INFO : DMIXM and Projections 0.472D-01 0.923D-02 :DIRP : |BROYD|= 0.681D-04 |PRATT|= 0.101D-03 ANGLE= 63.5 DEGREES :DIRB : |BROYD|= 0.150D-03 |PRATT|= 0.525D-03 ANGLE= 54.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348554 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988722 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.032 0.000 0.000 122.032 partial forces TOTAL FORCE 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 0.000 122.032 partial forces TOTAL FORCE WITH 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 122.032000000 partial forces ------- Ba122.scf0 -------- --------- :ITE782:782. 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 = 0.17805E+00 :EFG001: EFG = -8.25518 *10**21 V / m**2 V20 TOT/SRF= -7.14919 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12759 0.00000 0.00000 4.12759 0.00000 0.00000 0.00000 4.12759 0.00000 0.00000 4.12759 0.00000 0.00000 0.00000 -8.25518 0.00000 0.00000 -8.25518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.02004 *10**21 V / m**2 V20 TOT/SRF= 0.88338 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51002 0.00000 0.00000 -0.51002 0.00000 0.00000 0.00000 -0.51002 0.00000 0.00000 -0.51002 0.00000 0.00000 0.00000 1.02004 0.00000 0.00000 1.02004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31343 *10**21 V / m**2 V20 TOT/SRF= -0.27144 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15672 0.00000 0.00000 0.15672 0.00000 0.00000 0.00000 0.15672 0.00000 0.00000 0.15672 0.00000 0.00000 0.00000 -0.31343 0.00000 0.00000 -0.31343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.958 0.000 0.000 575.958 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115265E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115265E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037738E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037738E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855809E-03 :DEN : DENSITY INTEGRALS = -12241.303886 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51978 -0.77971 -0.74007 v5,v5c,v5x -1.51978 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76244 v5,v5c,v5x -1.84197 -1.07953 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847450 -3.3847450 -3.3797418 -3.3797418 -3.3764707 :EIG00006: -3.3753888 -2.0033393 -2.0033253 -2.0033253 -2.0033153 :EIG00011: -2.0033153 -2.0032767 -2.0024469 -2.0023856 -2.0023200 :EIG00016: -2.0022382 -1.4608745 -0.4018205 -0.3578147 -0.3578147 :EIG00021: -0.3150975 -0.1766804 0.1965149 0.2981677 0.3116422 :EIG00026: 0.3116422 0.3518566 0.3780832 0.3780832 0.4542700 :EIG00031: 0.4582486 0.4970831 0.5175175 0.5175175 0.5410022 :EIG00036: 0.6199568 0.7191279 0.7257551 0.7257551 0.7897271 :EIG00041: 0.8522276 0.8796296 0.9021963 0.9596066 0.9596066 :EIG00046: 0.9783600 1.1288424 1.1331275 1.1331275 1.1676168 :EIG00051: 1.1895466 1.1951536 1.1959594 1.1959594 1.2329163 :EIG00056: 1.2329163 1.2870784 1.4078289 1.4078289 1.4771269 :EIG00061: 1.5350557 1.5642121 1.5783196 1.5904207 1.5904207 :EIG00066: 1.6492769 1.8968912 1.9006723 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303376 0.344892 2.00000000 :BAN00027: 27 0.318688 0.361806 2.00000000 :BAN00028: 28 0.334997 0.394255 2.00000000 :BAN00029: 29 0.367802 0.420167 2.00000000 :BAN00030: 30 0.402525 0.457476 2.00000000 :BAN00031: 31 0.411874 0.497178 2.00000000 :BAN00032: 32 0.425882 0.502792 2.00000000 :BAN00033: 33 0.449795 0.531482 1.94054638 :BAN00034: 34 0.462356 0.532230 1.86445727 :BAN00035: 35 0.479267 0.606019 0.12712550 :BAN00036: 36 0.486160 0.632984 0.06787726 :BAN00037: 37 0.561307 0.719128 0.00000000 :BAN00038: 38 0.568644 0.725755 0.00000000 :BAN00039: 39 0.688498 0.842970 0.00000000 :BAN00040: 40 0.754829 0.907331 0.00000000 :BAN00041: 41 0.839288 0.960753 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3783 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.205990 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2806 1.2639 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3154 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.017847 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803533 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.266705 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428432197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1946733649 = 26.1830860169 sum_i Sigma_oo(i)*n(i)/2= 81.9768310733 *n/2= 81.9970314858 :EORB -0.705933685044 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326009629 Ry :2S 001: 2S -431.308795828 Ry :2PP001: 2P* -406.201430313 Ry :2P 001: 2P -378.143509447 Ry :3S 001: 3S -90.233182314 Ry :3PP001: 3P* -79.700328663 Ry :3P 001: 3P -74.276900335 Ry :3DD001: 3D* -55.807505184 Ry :3D 001: 3D -54.651497936 Ry :4S 001: 4S -16.878457738 Ry :4PP001: 4P* -13.050366154 Ry :4P 001: 4P -11.920210676 Ry :4DD001: 4D* -5.670471476 Ry :4D 001: 4D -5.478405057 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280454475 Ry :2S 002: 2S -59.205094886 Ry :2PP002: 2P* -50.907260728 Ry :2P 002: 2P -49.989841930 Ry :3S 002: 3S -5.873882771 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.879 0.000 0.000 -453.879 :1S 003: 1S -860.107175217 Ry :2S 003: 2S -108.239834994 Ry :2PP003: 2P* -96.596364234 Ry :2P 003: 2P -93.909082635 Ry :3S 003: 3S -12.997032922 Ry :3PP003: 3P* -9.086004651 Ry :3P 003: 3P -8.716963638 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905818 0.000000 485343.551985 485746.457803 :RTO002: 2 6.069579 0.000000 15302.946003 15309.015581 :RTO003: 3 40.994895 0.000000 36570.167289 36611.162184 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698699 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348724 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348554 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003930 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001096 :DIS : CHARGE DISTANCE ( 0.0003930 for atom 2 spin 1) 0.0002161 :BIG check (qbig,qrms,qtot) 0.131D-03 0.184D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66609 DISTAN 0.0000966 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002379 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 0.9908 Expected 0.0092 Next 0.0090 All 0.9952 :INFO : Bounds 0.475D-01 0.200D+00 0.112D+02 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 4.062 RED 0.991 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.475D-01 0.896D-02 :DIRP : |BROYD|= 0.576D-05 |PRATT|= 0.979D-04 ANGLE= 44.4 DEGREES :DIRB : |BROYD|= 0.242D-04 |PRATT|= 0.525D-03 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697686 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348551 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026017 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988725 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.079 0.000 0.000 122.079 partial forces TOTAL FORCE 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 0.000 122.079 partial forces TOTAL FORCE WITH 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 122.079000000 partial forces ------- Ba122.scf0 -------- --------- :ITE783:783. 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 = 0.17805E+00 :EFG001: EFG = -8.25523 *10**21 V / m**2 V20 TOT/SRF= -7.14924 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12762 0.00000 0.00000 4.12762 0.00000 0.00000 0.00000 4.12762 0.00000 0.00000 4.12762 0.00000 0.00000 0.00000 -8.25523 0.00000 0.00000 -8.25523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.02006 *10**21 V / m**2 V20 TOT/SRF= 0.88340 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51003 0.00000 0.00000 -0.51003 0.00000 0.00000 0.00000 -0.51003 0.00000 0.00000 -0.51003 0.00000 0.00000 0.00000 1.02006 0.00000 0.00000 1.02006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.31339 *10**21 V / m**2 V20 TOT/SRF= -0.27140 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15669 0.00000 0.00000 0.15669 0.00000 0.00000 0.00000 0.15669 0.00000 0.00000 0.15669 0.00000 0.00000 0.00000 -0.31339 0.00000 0.00000 -0.31339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.941 0.000 0.000 575.941 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115268E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115268E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037747E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037747E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855817E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855817E-03 :DEN : DENSITY INTEGRALS = -12241.303900 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51978 -0.77971 -0.74007 v5,v5c,v5x -1.51978 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84197 -1.07953 -0.76244 v5,v5c,v5x -1.84197 -1.07953 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847450 -3.3847450 -3.3797418 -3.3797418 -3.3764703 :EIG00006: -3.3753883 -2.0033392 -2.0033251 -2.0033251 -2.0033151 :EIG00011: -2.0033151 -2.0032766 -2.0024468 -2.0023855 -2.0023199 :EIG00016: -2.0022381 -1.4608744 -0.4018205 -0.3578147 -0.3578147 :EIG00021: -0.3150974 -0.1766803 0.1965149 0.2981678 0.3116424 :EIG00026: 0.3116424 0.3518566 0.3780833 0.3780833 0.4542701 :EIG00031: 0.4582488 0.4970831 0.5175177 0.5175177 0.5410022 :EIG00036: 0.6199568 0.7191279 0.7257551 0.7257551 0.7897271 :EIG00041: 0.8522276 0.8796297 0.9021963 0.9596066 0.9596066 :EIG00046: 0.9783599 1.1288425 1.1331275 1.1331275 1.1676168 :EIG00051: 1.1895467 1.1951536 1.1959594 1.1959594 1.2329163 :EIG00056: 1.2329163 1.2870783 1.4078290 1.4078290 1.4771271 :EIG00061: 1.5350557 1.5642122 1.5783196 1.5904207 1.5904207 :EIG00066: 1.6492769 1.8968913 1.9006724 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303376 0.344892 2.00000000 :BAN00027: 27 0.318688 0.361806 2.00000000 :BAN00028: 28 0.334997 0.394255 2.00000000 :BAN00029: 29 0.367802 0.420167 2.00000000 :BAN00030: 30 0.402525 0.457476 2.00000000 :BAN00031: 31 0.411874 0.497178 2.00000000 :BAN00032: 32 0.425882 0.502792 2.00000000 :BAN00033: 33 0.449796 0.531482 1.94054562 :BAN00034: 34 0.462356 0.532230 1.86445559 :BAN00035: 35 0.479268 0.606019 0.12712493 :BAN00036: 36 0.486161 0.632984 0.06787713 :BAN00037: 37 0.561307 0.719128 0.00000000 :BAN00038: 38 0.568645 0.725755 0.00000000 :BAN00039: 39 0.688498 0.842970 0.00000000 :BAN00040: 40 0.754829 0.907331 0.00000000 :BAN00041: 41 0.839288 0.960753 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3783 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.206006 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2806 1.2639 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3154 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.017980 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803533 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.266702 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428424902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1946733649 = 26.1830860169 sum_i Sigma_oo(i)*n(i)/2= 81.9768310733 *n/2= 81.9970314858 :EORB -0.705933685044 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326010020 Ry :2S 001: 2S -431.308796139 Ry :2PP001: 2P* -406.201430642 Ry :2P 001: 2P -378.143509770 Ry :3S 001: 3S -90.233182477 Ry :3PP001: 3P* -79.700328833 Ry :3P 001: 3P -74.276900498 Ry :3DD001: 3D* -55.807505366 Ry :3D 001: 3D -54.651498115 Ry :4S 001: 4S -16.878457761 Ry :4PP001: 4P* -13.050366173 Ry :4P 001: 4P -11.920210689 Ry :4DD001: 4D* -5.670471481 Ry :4D 001: 4D -5.478405060 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280453830 Ry :2S 002: 2S -59.205094418 Ry :2PP002: 2P* -50.907260234 Ry :2P 002: 2P -49.989841439 Ry :3S 002: 3S -5.873882601 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.868 0.000 0.000 -453.868 :1S 003: 1S -860.107175208 Ry :2S 003: 2S -108.239834948 Ry :2PP003: 2P* -96.596364195 Ry :2P 003: 2P -93.909082594 Ry :3S 003: 3S -12.997032808 Ry :3PP003: 3P* -9.086004536 Ry :3P 003: 3P -8.716963522 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905818 0.000000 485343.552019 485746.457837 :RTO002: 2 6.069578 0.000000 15302.945997 15309.015575 :RTO003: 3 40.994891 0.000000 36570.167287 36611.162178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698702 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348713 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697686 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348551 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026017 :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 = 0.0003922 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001093 :DIS : CHARGE DISTANCE ( 0.0003922 for atom 2 spin 1) 0.0002156 :BIG check (qbig,qrms,qtot) 0.131D-03 0.184D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66609 DISTAN 0.0000964 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002373 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.9976 Expected 0.0090 Next 0.1401 All 0.9975 :INFO : Bounds 0.476D-01 0.200D+00 0.714D+00 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 4.618 RED 0.998 PRED 0.009 NEXT 0.140 :INFO : DMIXM and Projections 0.476D-01 0.140D+00 :DIRP : |BROYD|= 0.237D-02 |PRATT|= 0.111D-03 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.985D-02 |PRATT|= 0.527D-03 ANGLE= 16.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347964 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027235 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988724 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.073 0.000 0.000 122.073 partial forces TOTAL FORCE 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 0.000 122.073 partial forces TOTAL FORCE WITH 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 122.073000000 partial forces ------- Ba122.scf0 -------- --------- :ITE784:784. 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 = 0.17807E+00 :EFG001: EFG = -8.26004 *10**21 V / m**2 V20 TOT/SRF= -7.15340 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13002 0.00000 0.00000 4.13002 0.00000 0.00000 0.00000 4.13002 0.00000 0.00000 4.13002 0.00000 0.00000 0.00000 -8.26004 0.00000 0.00000 -8.26004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.98104 *10**21 V / m**2 V20 TOT/SRF= 0.84960 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49052 0.00000 0.00000 -0.49052 0.00000 0.00000 0.00000 -0.49052 0.00000 0.00000 -0.49052 0.00000 0.00000 0.00000 0.98104 0.00000 0.00000 0.98104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.29609 *10**21 V / m**2 V20 TOT/SRF= -0.25642 -0.00689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14804 0.00000 0.00000 0.14804 0.00000 0.00000 0.00000 0.14804 0.00000 0.00000 0.14804 0.00000 0.00000 0.00000 -0.29609 0.00000 0.00000 -0.29609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.712 0.000 0.000 573.712 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115731E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115731E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042541E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042541E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862112E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862112E-03 :DEN : DENSITY INTEGRALS = -12241.311703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51978 -0.77973 -0.74005 v5,v5c,v5x -1.51978 -0.77973 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07955 -0.76242 v5,v5c,v5x -1.84196 -1.07955 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847406 -3.3847406 -3.3797373 -3.3797373 -3.3763537 :EIG00006: -3.3752715 -2.0032757 -2.0032666 -2.0032666 -2.0032566 :EIG00011: -2.0032566 -2.0032130 -2.0023827 -2.0023296 -2.0022557 :EIG00016: -2.0021822 -1.4608397 -0.4017924 -0.3577866 -0.3577866 :EIG00021: -0.3150706 -0.1766467 0.1965282 0.2981713 0.3116839 :EIG00026: 0.3116839 0.3518435 0.3781163 0.3781163 0.4543097 :EIG00031: 0.4583002 0.4970766 0.5175612 0.5175612 0.5409835 :EIG00036: 0.6199568 0.7191372 0.7257899 0.7257899 0.7897478 :EIG00041: 0.8522458 0.8796518 0.9022141 0.9596196 0.9596196 :EIG00046: 0.9783724 1.1288546 1.1331551 1.1331551 1.1676487 :EIG00051: 1.1895781 1.1951855 1.1959932 1.1959932 1.2329277 :EIG00056: 1.2329277 1.2870709 1.4078500 1.4078500 1.4771611 :EIG00061: 1.5350707 1.5642323 1.5783299 1.5904402 1.5904402 :EIG00066: 1.6492865 1.8969182 1.9006964 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303416 0.344910 2.00000000 :BAN00027: 27 0.318718 0.361818 2.00000000 :BAN00028: 28 0.335023 0.394292 2.00000000 :BAN00029: 29 0.367830 0.420177 2.00000000 :BAN00030: 30 0.402548 0.457530 2.00000000 :BAN00031: 31 0.411911 0.497171 2.00000000 :BAN00032: 32 0.425912 0.502798 2.00000000 :BAN00033: 33 0.449831 0.531524 1.94052436 :BAN00034: 34 0.462410 0.532272 1.86434326 :BAN00035: 35 0.479329 0.606034 0.12714863 :BAN00036: 36 0.486188 0.633005 0.06798374 :BAN00037: 37 0.561327 0.719137 0.00000000 :BAN00038: 38 0.568661 0.725790 0.00000000 :BAN00039: 39 0.688506 0.843001 0.00000000 :BAN00040: 40 0.754838 0.907334 0.00000000 :BAN00041: 41 0.839295 0.960770 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3784 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.206081 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1760 0.0268 2.1247 4.3083 0.0000 1.2803 1.2642 1.1804 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3154 6.0997 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.055544 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803502 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0168 0.0102 0.5302 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3163 0.0572 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.267584 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425776893 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1946733649 = 26.1830860169 sum_i Sigma_oo(i)*n(i)/2= 81.9768310733 *n/2= 81.9970314858 :EORB -0.705933685044 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326003802 Ry :2S 001: 2S -431.308780437 Ry :2PP001: 2P* -406.201416899 Ry :2P 001: 2P -378.143495355 Ry :3S 001: 3S -90.233151310 Ry :3PP001: 3P* -79.700298403 Ry :3P 001: 3P -74.276869369 Ry :3DD001: 3D* -55.807476157 Ry :3D 001: 3D -54.651468651 Ry :4S 001: 4S -16.878415586 Ry :4PP001: 4P* -13.050323983 Ry :4P 001: 4P -11.920168321 Ry :4DD001: 4D* -5.670429155 Ry :4D 001: 4D -5.478362706 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280383499 Ry :2S 002: 2S -59.205015337 Ry :2PP002: 2P* -50.907181485 Ry :2P 002: 2P -49.989762675 Ry :3S 002: 3S -5.873837515 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.540 0.000 0.000 -452.540 :1S 003: 1S -860.107121474 Ry :2S 003: 2S -108.239781723 Ry :2PP003: 2P* -96.596311209 Ry :2P 003: 2P -93.909029579 Ry :3S 003: 3S -12.996971305 Ry :3PP003: 3P* -9.085943136 Ry :3P 003: 3P -8.716902019 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904924 0.000000 485343.554946 485746.459870 :RTO002: 2 6.069735 0.000000 15302.945273 15309.015008 :RTO003: 3 40.993706 0.000000 36570.168787 36611.162493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346897 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347964 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001320 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000340 :DIS : CHARGE DISTANCE ( 0.0001320 for atom 2 spin 1) 0.0000756 :BIG check (qbig,qrms,qtot) 0.440D-04 0.627D-04 0.756D-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 15.66631 DISTAN 0.0000253 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000278 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 0.2031 Expected 0.1401 Next 0.9844 All 0.1262 :INFO : Bounds 0.952D-01 0.200D+00 0.102D+00 0.952D-01 :DIRM : MEMORY 8/8 RESCALE 4.330 RED 0.203 PRED 0.140 NEXT 0.984 :INFO : DMIXM and Projections 0.952D-01 0.984D+00 :DIRP : |BROYD|= 0.747D-04 |PRATT|= 0.547D-04 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.133D-03 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698360 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347865 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027219 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988677 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.172 0.000 0.000 121.172 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 0.000 121.172 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 121.172000000 partial forces ------- Ba122.scf0 -------- --------- :ITE785:785. 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 = 0.17809E+00 :EFG001: EFG = -8.25850 *10**21 V / m**2 V20 TOT/SRF= -7.15207 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12925 0.00000 0.00000 4.12925 0.00000 0.00000 0.00000 4.12925 0.00000 0.00000 4.12925 0.00000 0.00000 0.00000 -8.25850 0.00000 0.00000 -8.25850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51036E+00 :EFG002: EFG = 0.98089 *10**21 V / m**2 V20 TOT/SRF= 0.84948 -0.03015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49045 0.00000 0.00000 -0.49045 0.00000 0.00000 0.00000 -0.49045 0.00000 0.00000 -0.49045 0.00000 0.00000 0.00000 0.98089 0.00000 0.00000 0.98089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.29419 *10**21 V / m**2 V20 TOT/SRF= -0.25477 -0.00688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14709 0.00000 0.00000 0.14709 0.00000 0.00000 0.00000 0.14709 0.00000 0.00000 0.14709 0.00000 0.00000 0.00000 -0.29419 0.00000 0.00000 -0.29419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.066 0.000 0.000 574.066 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115601E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115601E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041950E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862377E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862377E-03 :DEN : DENSITY INTEGRALS = -12241.311866 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51977 -0.77971 -0.74005 v5,v5c,v5x -1.51977 -0.77971 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07955 -0.76242 v5,v5c,v5x -1.84196 -1.07955 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847533 -3.3847533 -3.3797501 -3.3797501 -3.3763673 :EIG00006: -3.3752852 -2.0032778 -2.0032692 -2.0032692 -2.0032592 :EIG00011: -2.0032592 -2.0032151 -2.0023848 -2.0023324 -2.0022579 :EIG00016: -2.0021850 -1.4608278 -0.4017846 -0.3577743 -0.3577743 :EIG00021: -0.3150767 -0.1766501 0.1965259 0.2981624 0.3116740 :EIG00026: 0.3116740 0.3518303 0.3781082 0.3781082 0.4543022 :EIG00031: 0.4582884 0.4970636 0.5175511 0.5175511 0.5409707 :EIG00036: 0.6199659 0.7191347 0.7257863 0.7257863 0.7897459 :EIG00041: 0.8522497 0.8796474 0.9022062 0.9596225 0.9596225 :EIG00046: 0.9783837 1.1288522 1.1331663 1.1331663 1.1676604 :EIG00051: 1.1895849 1.1951965 1.1960017 1.1960017 1.2329261 :EIG00056: 1.2329261 1.2870740 1.4078516 1.4078516 1.4771575 :EIG00061: 1.5350715 1.5642317 1.5783233 1.5904442 1.5904442 :EIG00066: 1.6492910 1.8969155 1.9006930 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303407 0.344906 2.00000000 :BAN00027: 27 0.318709 0.361811 2.00000000 :BAN00028: 28 0.335012 0.394281 2.00000000 :BAN00029: 29 0.367821 0.420164 2.00000000 :BAN00030: 30 0.402537 0.457518 2.00000000 :BAN00031: 31 0.411899 0.497158 2.00000000 :BAN00032: 32 0.425903 0.502798 2.00000000 :BAN00033: 33 0.449820 0.531513 1.94053805 :BAN00034: 34 0.462398 0.532261 1.86434390 :BAN00035: 35 0.479316 0.606033 0.12714278 :BAN00036: 36 0.486178 0.633003 0.06797527 :BAN00037: 37 0.561315 0.719135 0.00000000 :BAN00038: 38 0.568650 0.725786 0.00000000 :BAN00039: 39 0.688513 0.843000 0.00000000 :BAN00040: 40 0.754843 0.907341 0.00000000 :BAN00041: 41 0.839301 0.960774 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.226893 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1753 0.0268 2.1248 4.3083 0.0000 1.2826 1.2623 1.1817 2.4486 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3695 0.3153 6.0990 0.4393 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.019850 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803758 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.331647 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426741759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1899984518 = 26.1824100037 sum_i Sigma_oo(i)*n(i)/2= 81.972469007 *n/2= 81.992093274 :EORB -0.705894980848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325981368 Ry :2S 001: 2S -431.308759644 Ry :2PP001: 2P* -406.201395752 Ry :2P 001: 2P -378.143474329 Ry :3S 001: 3S -90.233133613 Ry :3PP001: 3P* -79.700280557 Ry :3P 001: 3P -74.276851674 Ry :3DD001: 3D* -55.807458050 Ry :3D 001: 3D -54.651450598 Ry :4S 001: 4S -16.878400997 Ry :4PP001: 4P* -13.050309488 Ry :4P 001: 4P -11.920153960 Ry :4DD001: 4D* -5.670415056 Ry :4D 001: 4D -5.478348650 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280393521 Ry :2S 002: 2S -59.205025151 Ry :2PP002: 2P* -50.907191263 Ry :2P 002: 2P -49.989772457 Ry :3S 002: 3S -5.873850420 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.720 0.000 0.000 -452.720 :1S 003: 1S -860.107121231 Ry :2S 003: 2S -108.239782378 Ry :2PP003: 2P* -96.596311709 Ry :2P 003: 2P -93.909030099 Ry :3S 003: 3S -12.996973656 Ry :3PP003: 3P* -9.085945498 Ry :3P 003: 3P -8.716904410 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905587 0.000000 485343.554212 485746.459799 :RTO002: 2 6.069243 0.000000 15302.945223 15309.014466 :RTO003: 3 40.994155 0.000000 36570.168659 36611.162814 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504500 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340217 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029497 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698360 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347865 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007715 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002108 :DIS : CHARGE DISTANCE ( 0.0007715 for atom 2 spin 1) 0.0004031 :BIG check (qbig,qrms,qtot) 0.257D-03 0.358D-03 0.403D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66630 DISTAN 0.0001322 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002574 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 7.5114 Expected 0.9844 Next 0.1070 All 8.7074 :INFO : Bounds 0.476D-01 0.200D+00 0.935D+00 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 4.273 RED 7.511 PRED 0.984 NEXT 0.107 :INFO : DMIXM and Projections 0.476D-01 0.107D+00 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.141D-03 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.551D-03 |PRATT|= 0.577D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347907 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989268 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.346 0.000 0.000 121.346 partial forces TOTAL FORCE 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 0.000 121.346 partial forces TOTAL FORCE WITH 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 121.346000000 partial forces ------- Ba122.scf0 -------- --------- :ITE786:786. 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 = 0.17808E+00 :EFG001: EFG = -8.25967 *10**21 V / m**2 V20 TOT/SRF= -7.15309 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12984 0.00000 0.00000 4.12984 0.00000 0.00000 0.00000 4.12984 0.00000 0.00000 4.12984 0.00000 0.00000 0.00000 -8.25967 0.00000 0.00000 -8.25967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.98393 *10**21 V / m**2 V20 TOT/SRF= 0.85211 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49196 0.00000 0.00000 -0.49196 0.00000 0.00000 0.00000 -0.49196 0.00000 0.00000 -0.49196 0.00000 0.00000 0.00000 0.98393 0.00000 0.00000 0.98393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.29626 *10**21 V / m**2 V20 TOT/SRF= -0.25657 -0.00689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14813 0.00000 0.00000 0.14813 0.00000 0.00000 0.00000 0.14813 0.00000 0.00000 0.14813 0.00000 0.00000 0.00000 -0.29626 0.00000 0.00000 -0.29626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.000 0.000 0.000 574.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115677E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115677E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042011E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861869E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861869E-03 :DEN : DENSITY INTEGRALS = -12241.311259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77972 -0.77972 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51977 -0.77972 -0.74005 v5,v5c,v5x -1.51977 -0.77972 -0.74005 :VZERY:v0,v0c,v0x -1.84197 -1.07955 -0.76242 v5,v5c,v5x -1.84197 -1.07955 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847511 -3.3847511 -3.3797478 -3.3797478 -3.3763694 :EIG00006: -3.3752873 -2.0032797 -2.0032704 -2.0032704 -2.0032604 :EIG00011: -2.0032604 -2.0032171 -2.0023867 -2.0023333 -2.0022598 :EIG00016: -2.0021859 -1.4608345 -0.4017893 -0.3577808 -0.3577808 :EIG00021: -0.3150751 -0.1766500 0.1965262 0.2981650 0.3116751 :EIG00026: 0.3116751 0.3518345 0.3781094 0.3781094 0.4543022 :EIG00031: 0.4582892 0.4970669 0.5175519 0.5175519 0.5409743 :EIG00036: 0.6199622 0.7191352 0.7257854 0.7257854 0.7897458 :EIG00041: 0.8522471 0.8796477 0.9022079 0.9596205 0.9596205 :EIG00046: 0.9783783 1.1288526 1.1331602 1.1331602 1.1676538 :EIG00051: 1.1895803 1.1951902 1.1959964 1.1959964 1.2329261 :EIG00056: 1.2329261 1.2870732 1.4078499 1.4078499 1.4771577 :EIG00061: 1.5350705 1.5642310 1.5783251 1.5904414 1.5904414 :EIG00066: 1.6492885 1.8969150 1.9006931 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303408 0.344907 2.00000000 :BAN00027: 27 0.318710 0.361812 2.00000000 :BAN00028: 28 0.335014 0.394283 2.00000000 :BAN00029: 29 0.367823 0.420167 2.00000000 :BAN00030: 30 0.402539 0.457518 2.00000000 :BAN00031: 31 0.411901 0.497162 2.00000000 :BAN00032: 32 0.425904 0.502798 2.00000000 :BAN00033: 33 0.449821 0.531514 1.94053501 :BAN00034: 34 0.462398 0.532262 1.86434829 :BAN00035: 35 0.479317 0.606032 0.12714407 :BAN00036: 36 0.486179 0.633002 0.06797263 :BAN00037: 37 0.561317 0.719135 0.00000000 :BAN00038: 38 0.568652 0.725785 0.00000000 :BAN00039: 39 0.688510 0.842999 0.00000000 :BAN00040: 40 0.754840 0.907338 0.00000000 :BAN00041: 41 0.839298 0.960772 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.227195 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1753 0.0268 2.1248 4.3083 0.0000 1.2826 1.2623 1.1817 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3695 0.3153 6.0990 0.4393 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.018439 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803762 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.331523 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426769472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1899984518 = 26.1824100037 sum_i Sigma_oo(i)*n(i)/2= 81.972469007 *n/2= 81.992093274 :EORB -0.705894980848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325994044 Ry :2S 001: 2S -431.308771579 Ry :2PP001: 2P* -406.201407848 Ry :2P 001: 2P -378.143486370 Ry :3S 001: 3S -90.233144054 Ry :3PP001: 3P* -79.700291070 Ry :3P 001: 3P -74.276862112 Ry :3DD001: 3D* -55.807468692 Ry :3D 001: 3D -54.651461214 Ry :4S 001: 4S -16.878409726 Ry :4PP001: 4P* -13.050318149 Ry :4P 001: 4P -11.920162532 Ry :4DD001: 4D* -5.670423439 Ry :4D 001: 4D -5.478357004 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280394551 Ry :2S 002: 2S -59.205027825 Ry :2PP002: 2P* -50.907193807 Ry :2P 002: 2P -49.989775012 Ry :3S 002: 3S -5.873849953 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.696 0.000 0.000 -452.696 :1S 003: 1S -860.107123843 Ry :2S 003: 2S -108.239784385 Ry :2PP003: 2P* -96.596313797 Ry :2P 003: 2P -93.909032177 Ry :3S 003: 3S -12.996975235 Ry :3PP003: 3P* -9.085947065 Ry :3P 003: 3P -8.716905968 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905929 0.000000 485343.554605 485746.460534 :RTO002: 2 6.069202 0.000000 15302.945287 15309.014488 :RTO003: 3 40.994173 0.000000 36570.168588 36611.162761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697866 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340057 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029532 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347907 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007664 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002171 :DIS : CHARGE DISTANCE ( 0.0007664 for atom 2 spin 1) 0.0004019 :BIG check (qbig,qrms,qtot) 0.255D-03 0.356D-03 0.402D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66630 DISTAN 0.0001285 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002490 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 0.9695 Expected 0.1070 Next 0.0703 All 0.9674 :INFO : Bounds 0.492D-01 0.200D+00 0.142D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.221 RED 0.969 PRED 0.107 NEXT 0.070 :INFO : DMIXM and Projections 0.492D-01 0.703D-01 :DIRP : |BROYD|= 0.277D-03 |PRATT|= 0.140D-03 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.474D-03 |PRATT|= 0.576D-03 ANGLE= 97.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347894 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027056 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989265 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.304 0.000 0.000 121.304 partial forces TOTAL FORCE 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 0.000 121.304 partial forces TOTAL FORCE WITH 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 121.304000000 partial forces ------- Ba122.scf0 -------- --------- :ITE787:787. 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 = 0.17810E+00 :EFG001: EFG = -8.25275 *10**21 V / m**2 V20 TOT/SRF= -7.14709 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12637 0.00000 0.00000 4.12637 0.00000 0.00000 0.00000 4.12637 0.00000 0.00000 4.12637 0.00000 0.00000 0.00000 -8.25275 0.00000 0.00000 -8.25275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51035E+00 :EFG002: EFG = 0.98082 *10**21 V / m**2 V20 TOT/SRF= 0.84942 -0.03018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49041 0.00000 0.00000 -0.49041 0.00000 0.00000 0.00000 -0.49041 0.00000 0.00000 -0.49041 0.00000 0.00000 0.00000 0.98082 0.00000 0.00000 0.98082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.29064 *10**21 V / m**2 V20 TOT/SRF= -0.25170 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14532 0.00000 0.00000 0.14532 0.00000 0.00000 0.00000 0.14532 0.00000 0.00000 0.14532 0.00000 0.00000 0.00000 -0.29064 0.00000 0.00000 -0.29064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.769 0.000 0.000 574.769 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115196E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115196E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040261E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040261E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862584E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862584E-03 :DEN : DENSITY INTEGRALS = -12241.312257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51975 -0.77969 -0.74006 v5,v5c,v5x -1.51975 -0.77969 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847554 -3.3847554 -3.3797521 -3.3797521 -3.3763819 :EIG00006: -3.3752998 -2.0032874 -2.0032803 -2.0032803 -2.0032703 :EIG00011: -2.0032703 -2.0032248 -2.0023945 -2.0023439 -2.0022676 :EIG00016: -2.0021965 -1.4608160 -0.4017776 -0.3577611 -0.3577611 :EIG00021: -0.3150884 -0.1766586 0.1965221 0.2981556 0.3116633 :EIG00026: 0.3116633 0.3518245 0.3780979 0.3780979 0.4542963 :EIG00031: 0.4582781 0.4970598 0.5175418 0.5175418 0.5409690 :EIG00036: 0.6199771 0.7191316 0.7257828 0.7257828 0.7897407 :EIG00041: 0.8522534 0.8796421 0.9021982 0.9596252 0.9596252 :EIG00046: 0.9783972 1.1288482 1.1331781 1.1331781 1.1676725 :EIG00051: 1.1895917 1.1952076 1.1960095 1.1960095 1.2329234 :EIG00056: 1.2329234 1.2870778 1.4078515 1.4078515 1.4771484 :EIG00061: 1.5350708 1.5642283 1.5783163 1.5904482 1.5904482 :EIG00066: 1.6492964 1.8969101 1.9006867 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303396 0.344900 2.00000000 :BAN00027: 27 0.318700 0.361804 2.00000000 :BAN00028: 28 0.335003 0.394270 2.00000000 :BAN00029: 29 0.367812 0.420157 2.00000000 :BAN00030: 30 0.402528 0.457507 2.00000000 :BAN00031: 31 0.411887 0.497155 2.00000000 :BAN00032: 32 0.425897 0.502798 2.00000000 :BAN00033: 33 0.449811 0.531503 1.94054815 :BAN00034: 34 0.462388 0.532251 1.86435605 :BAN00035: 35 0.479305 0.606034 0.12713385 :BAN00036: 36 0.486171 0.633004 0.06796195 :BAN00037: 37 0.561310 0.719132 0.00000000 :BAN00038: 38 0.568644 0.725783 0.00000000 :BAN00039: 39 0.688521 0.842998 0.00000000 :BAN00040: 40 0.754849 0.907350 0.00000000 :BAN00041: 41 0.839309 0.960777 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00834 :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 = 0.60078 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225821 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1753 0.0268 2.1248 4.3083 0.0000 1.2826 1.2623 1.1817 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3695 0.3153 6.0990 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.015558 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803766 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.331951 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427169403 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1899984518 = 26.1824100037 sum_i Sigma_oo(i)*n(i)/2= 81.972469007 *n/2= 81.992093274 :EORB -0.705894980848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325942065 Ry :2S 001: 2S -431.308725363 Ry :2PP001: 2P* -406.201360396 Ry :2P 001: 2P -378.143439340 Ry :3S 001: 3S -90.233108508 Ry :3PP001: 3P* -79.700255013 Ry :3P 001: 3P -74.276826567 Ry :3DD001: 3D* -55.807431742 Ry :3D 001: 3D -54.651424447 Ry :4S 001: 4S -16.878384503 Ry :4PP001: 4P* -13.050293218 Ry :4P 001: 4P -11.920138026 Ry :4DD001: 4D* -5.670399723 Ry :4D 001: 4D -5.478333419 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280394331 Ry :2S 002: 2S -59.205023838 Ry :2PP002: 2P* -50.907190074 Ry :2P 002: 2P -49.989771258 Ry :3S 002: 3S -5.873856055 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.078 0.000 0.000 -453.078 :1S 003: 1S -860.107125915 Ry :2S 003: 2S -108.239789090 Ry :2PP003: 2P* -96.596318061 Ry :2P 003: 2P -93.909036499 Ry :3S 003: 3S -12.996984203 Ry :3PP003: 3P* -9.085956058 Ry :3P 003: 3P -8.716915030 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904865 0.000000 485343.552126 485746.456991 :RTO002: 2 6.069334 0.000000 15302.945086 15309.014420 :RTO003: 3 40.994406 0.000000 36570.168447 36611.162853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697421 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340755 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347894 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027056 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007655 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002346 :DIS : CHARGE DISTANCE ( 0.0007655 for atom 2 spin 1) 0.0004133 :BIG check (qbig,qrms,qtot) 0.255D-03 0.359D-03 0.413D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66625 DISTAN 0.0001265 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002486 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 0.9914 Expected 0.0703 Next 0.0484 All 0.9976 :INFO : Bounds 0.493D-01 0.200D+00 0.206D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.175 RED 0.991 PRED 0.070 NEXT 0.048 :INFO : DMIXM and Projections 0.493D-01 0.484D-01 :DIRP : |BROYD|= 0.150D-03 |PRATT|= 0.137D-03 ANGLE= 119.0 DEGREES :DIRB : |BROYD|= 0.505D-03 |PRATT|= 0.576D-03 ANGLE= 140.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347914 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989281 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.691 0.000 0.000 121.691 partial forces TOTAL FORCE 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 0.000 121.691 partial forces TOTAL FORCE WITH 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 121.691000000 partial forces ------- Ba122.scf0 -------- --------- :ITE788:788. 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 = 0.17810E+00 :EFG001: EFG = -8.24933 *10**21 V / m**2 V20 TOT/SRF= -7.14413 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12466 0.00000 0.00000 4.12466 0.00000 0.00000 0.00000 4.12466 0.00000 0.00000 4.12466 0.00000 0.00000 0.00000 -8.24933 0.00000 0.00000 -8.24933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 0.97807 *10**21 V / m**2 V20 TOT/SRF= 0.84703 -0.03017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48904 0.00000 0.00000 -0.48904 0.00000 0.00000 0.00000 -0.48904 0.00000 0.00000 -0.48904 0.00000 0.00000 0.00000 0.97807 0.00000 0.00000 0.97807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.28664 *10**21 V / m**2 V20 TOT/SRF= -0.24823 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14332 0.00000 0.00000 0.14332 0.00000 0.00000 0.00000 0.14332 0.00000 0.00000 0.14332 0.00000 0.00000 0.00000 -0.28664 0.00000 0.00000 -0.28664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.833 0.000 0.000 574.833 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114985E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039486E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3863241E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3863241E-03 :DEN : DENSITY INTEGRALS = -12241.313276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51975 -0.77968 -0.74007 v5,v5c,v5x -1.51975 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847468 -3.3847468 -3.3797434 -3.3797434 -3.3763719 :EIG00006: -3.3752898 -2.0032880 -2.0032822 -2.0032822 -2.0032722 :EIG00011: -2.0032722 -2.0032253 -2.0023951 -2.0023463 -2.0022682 :EIG00016: -2.0021988 -1.4608113 -0.4017748 -0.3577563 -0.3577563 :EIG00021: -0.3150911 -0.1766601 0.1965218 0.2981568 0.3116660 :EIG00026: 0.3116660 0.3518282 0.3780985 0.3780985 0.4543008 :EIG00031: 0.4582834 0.4970661 0.5175460 0.5175460 0.5409756 :EIG00036: 0.6199798 0.7191317 0.7257860 0.7257860 0.7897398 :EIG00041: 0.8522554 0.8796431 0.9021994 0.9596267 0.9596267 :EIG00046: 0.9784014 1.1288474 1.1331825 1.1331825 1.1676772 :EIG00051: 1.1895954 1.1952118 1.1960130 1.1960130 1.2329233 :EIG00056: 1.2329233 1.2870777 1.4078523 1.4078523 1.4771469 :EIG00061: 1.5350710 1.5642277 1.5783163 1.5904504 1.5904504 :EIG00066: 1.6492985 1.8969098 1.9006861 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303399 0.344899 2.00000000 :BAN00027: 27 0.318702 0.361805 2.00000000 :BAN00028: 28 0.335004 0.394273 2.00000000 :BAN00029: 29 0.367813 0.420162 2.00000000 :BAN00030: 30 0.402530 0.457513 2.00000000 :BAN00031: 31 0.411890 0.497161 2.00000000 :BAN00032: 32 0.425902 0.502799 2.00000000 :BAN00033: 33 0.449816 0.531507 1.94054388 :BAN00034: 34 0.462394 0.532255 1.86435506 :BAN00035: 35 0.479312 0.606037 0.12713311 :BAN00036: 36 0.486177 0.633008 0.06796795 :BAN00037: 37 0.561316 0.719132 0.00000000 :BAN00038: 38 0.568650 0.725786 0.00000000 :BAN00039: 39 0.688524 0.843000 0.00000000 :BAN00040: 40 0.754851 0.907353 0.00000000 :BAN00041: 41 0.839311 0.960778 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00834 :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 = 0.60079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225265 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034912 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1753 0.0268 2.1248 4.3083 0.0000 1.2826 1.2623 1.1817 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3695 0.3153 6.0990 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.016159 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803783 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.332334 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426999073 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1899984518 = 26.1824100037 sum_i Sigma_oo(i)*n(i)/2= 81.972469007 *n/2= 81.992093274 :EORB -0.705894980848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325926123 Ry :2S 001: 2S -431.308711365 Ry :2PP001: 2P* -406.201345978 Ry :2P 001: 2P -378.143425066 Ry :3S 001: 3S -90.233098142 Ry :3PP001: 3P* -79.700244474 Ry :3P 001: 3P -74.276816202 Ry :3DD001: 3D* -55.807420898 Ry :3D 001: 3D -54.651413665 Ry :4S 001: 4S -16.878377631 Ry :4PP001: 4P* -13.050286445 Ry :4P 001: 4P -11.920131399 Ry :4DD001: 4D* -5.670393363 Ry :4D 001: 4D -5.478327104 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280376145 Ry :2S 002: 2S -59.205004401 Ry :2PP002: 2P* -50.907170614 Ry :2P 002: 2P -49.989751802 Ry :3S 002: 3S -5.873846149 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.079 0.000 0.000 -453.079 :1S 003: 1S -860.107124906 Ry :2S 003: 2S -108.239789153 Ry :2PP003: 2P* -96.596317959 Ry :2P 003: 2P -93.909036419 Ry :3S 003: 3S -12.996985564 Ry :3PP003: 3P* -9.085957430 Ry :3P 003: 3P -8.716916422 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904775 0.000000 485343.551284 485746.456059 :RTO002: 2 6.069366 0.000000 15302.944888 15309.014254 :RTO003: 3 40.994463 0.000000 36570.168413 36611.162876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340262 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698271 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347914 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000641 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008393 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002532 :DIS : CHARGE DISTANCE ( 0.0008393 for atom 2 spin 1) 0.0004498 :BIG check (qbig,qrms,qtot) 0.280D-03 0.393D-03 0.450D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0001306 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002668 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 1.0532 Expected 0.0484 Next 0.0465 All 1.0712 :INFO : Bounds 0.460D-01 0.200D+00 0.215D+01 0.460D-01 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 1.053 PRED 0.048 NEXT 0.046 :INFO : DMIXM and Projections 0.460D-01 0.465D-01 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.131D-03 ANGLE= 131.2 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.576D-03 ANGLE= 138.6 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347925 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989269 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.754 0.000 0.000 121.754 partial forces TOTAL FORCE 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 0.000 121.754 partial forces TOTAL FORCE WITH 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 121.754000000 partial forces ------- Ba122.scf0 -------- --------- :ITE789:789. 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 = 0.17810E+00 :EFG001: EFG = -8.24886 *10**21 V / m**2 V20 TOT/SRF= -7.14373 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12443 0.00000 0.00000 4.12443 0.00000 0.00000 0.00000 4.12443 0.00000 0.00000 4.12443 0.00000 0.00000 0.00000 -8.24886 0.00000 0.00000 -8.24886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 0.97733 *10**21 V / m**2 V20 TOT/SRF= 0.84639 -0.03017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48866 0.00000 0.00000 -0.48866 0.00000 0.00000 0.00000 -0.48866 0.00000 0.00000 -0.48866 0.00000 0.00000 0.00000 0.97733 0.00000 0.00000 0.97733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.28617 *10**21 V / m**2 V20 TOT/SRF= -0.24783 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14308 0.00000 0.00000 0.14308 0.00000 0.00000 0.00000 0.14308 0.00000 0.00000 0.14308 0.00000 0.00000 0.00000 -0.28617 0.00000 0.00000 -0.28617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.818 0.000 0.000 574.818 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114958E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114958E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039476E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3863352E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3863352E-03 :DEN : DENSITY INTEGRALS = -12241.313387 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51975 -0.77968 -0.74007 v5,v5c,v5x -1.51975 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847451 -3.3847451 -3.3797417 -3.3797417 -3.3763703 :EIG00006: -3.3752881 -2.0032877 -2.0032821 -2.0032821 -2.0032721 :EIG00011: -2.0032721 -2.0032250 -2.0023948 -2.0023462 -2.0022679 :EIG00016: -2.0021988 -1.4608114 -0.4017748 -0.3577564 -0.3577564 :EIG00021: -0.3150909 -0.1766600 0.1965219 0.2981576 0.3116669 :EIG00026: 0.3116669 0.3518295 0.3780991 0.3780991 0.4543016 :EIG00031: 0.4582845 0.4970677 0.5175470 0.5175470 0.5409772 :EIG00036: 0.6199795 0.7191318 0.7257866 0.7257866 0.7897399 :EIG00041: 0.8522554 0.8796434 0.9022001 0.9596268 0.9596268 :EIG00046: 0.9784012 1.1288475 1.1331825 1.1331825 1.1676772 :EIG00051: 1.1895956 1.1952118 1.1960131 1.1960131 1.2329234 :EIG00056: 1.2329234 1.2870774 1.4078525 1.4078525 1.4771470 :EIG00061: 1.5350710 1.5642278 1.5783168 1.5904504 1.5904504 :EIG00066: 1.6492985 1.8969102 1.9006864 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303400 0.344899 2.00000000 :BAN00027: 27 0.318702 0.361805 2.00000000 :BAN00028: 28 0.335005 0.394274 2.00000000 :BAN00029: 29 0.367814 0.420163 2.00000000 :BAN00030: 30 0.402531 0.457514 2.00000000 :BAN00031: 31 0.411891 0.497163 2.00000000 :BAN00032: 32 0.425903 0.502799 2.00000000 :BAN00033: 33 0.449818 0.531508 1.94054253 :BAN00034: 34 0.462395 0.532256 1.86435546 :BAN00035: 35 0.479314 0.606038 0.12713319 :BAN00036: 36 0.486178 0.633008 0.06796881 :BAN00037: 37 0.561317 0.719132 0.00000000 :BAN00038: 38 0.568651 0.725787 0.00000000 :BAN00039: 39 0.688524 0.843000 0.00000000 :BAN00040: 40 0.754851 0.907352 0.00000000 :BAN00041: 41 0.839311 0.960778 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00834 :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 = 0.60079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225208 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1752 0.0268 2.1248 4.3083 0.0000 1.2826 1.2623 1.1817 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3695 0.3153 6.0990 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.016191 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803786 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.332409 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426953735 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1899984518 = 26.1824100037 sum_i Sigma_oo(i)*n(i)/2= 81.972469007 *n/2= 81.992093274 :EORB -0.705894980848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325925010 Ry :2S 001: 2S -431.308710422 Ry :2PP001: 2P* -406.201344999 Ry :2P 001: 2P -378.143424098 Ry :3S 001: 3S -90.233097528 Ry :3PP001: 3P* -79.700243844 Ry :3P 001: 3P -74.276815588 Ry :3DD001: 3D* -55.807420240 Ry :3D 001: 3D -54.651413013 Ry :4S 001: 4S -16.878377372 Ry :4PP001: 4P* -13.050286199 Ry :4P 001: 4P -11.920131170 Ry :4DD001: 4D* -5.670393169 Ry :4D 001: 4D -5.478326916 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280375310 Ry :2S 002: 2S -59.205002693 Ry :2PP002: 2P* -50.907169009 Ry :2P 002: 2P -49.989750189 Ry :3S 002: 3S -5.873844350 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.069 0.000 0.000 -453.069 :1S 003: 1S -860.107124654 Ry :2S 003: 2S -108.239788997 Ry :2PP003: 2P* -96.596317793 Ry :2P 003: 2P -93.909036255 Ry :3S 003: 3S -12.996985370 Ry :3PP003: 3P* -9.085957238 Ry :3P 003: 3P -8.716916230 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904805 0.000000 485343.551201 485746.456006 :RTO002: 2 6.069365 0.000000 15302.944889 15309.014253 :RTO003: 3 40.994462 0.000000 36570.168448 36611.162910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504376 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697438 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340152 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347925 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002557 :DIS : CHARGE DISTANCE ( 0.0008511 for atom 2 spin 1) 0.0004552 :BIG check (qbig,qrms,qtot) 0.284D-03 0.398D-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 15.66623 DISTAN 0.0001316 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002700 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 1.0099 Expected 0.0465 Next 0.0327 All 1.0119 :INFO : Bounds 0.455D-01 0.200D+00 0.306D+01 0.455D-01 :DIRM : MEMORY 8/8 RESCALE 4.104 RED 1.010 PRED 0.046 NEXT 0.033 :INFO : DMIXM and Projections 0.455D-01 0.327D-01 :DIRP : |BROYD|= 0.231D-03 |PRATT|= 0.129D-03 ANGLE= 54.3 DEGREES :DIRB : |BROYD|= 0.678D-03 |PRATT|= 0.575D-03 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551964 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347805 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989266 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.749 0.000 0.000 121.749 partial forces TOTAL FORCE 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 0.000 121.749 partial forces TOTAL FORCE WITH 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 121.749000000 partial forces ------- Ba122.scf0 -------- --------- :ITE790:790. 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 = 0.17810E+00 :EFG001: EFG = -8.25313 *10**21 V / m**2 V20 TOT/SRF= -7.14742 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12656 0.00000 0.00000 4.12656 0.00000 0.00000 0.00000 4.12656 0.00000 0.00000 4.12656 0.00000 0.00000 0.00000 -8.25313 0.00000 0.00000 -8.25313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 0.98366 *10**21 V / m**2 V20 TOT/SRF= 0.85188 -0.03019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49183 0.00000 0.00000 -0.49183 0.00000 0.00000 0.00000 -0.49183 0.00000 0.00000 -0.49183 0.00000 0.00000 0.00000 0.98366 0.00000 0.00000 0.98366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.28925 *10**21 V / m**2 V20 TOT/SRF= -0.25050 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14463 0.00000 0.00000 0.14463 0.00000 0.00000 0.00000 0.14463 0.00000 0.00000 0.14463 0.00000 0.00000 0.00000 -0.28925 0.00000 0.00000 -0.28925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.857 0.000 0.000 574.857 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115239E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115239E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039307E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862522E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862522E-03 :DEN : DENSITY INTEGRALS = -12241.313010 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51974 -0.77968 -0.74006 v5,v5c,v5x -1.51974 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847554 -3.3847554 -3.3797521 -3.3797521 -3.3763734 :EIG00006: -3.3752913 -2.0032884 -2.0032811 -2.0032811 -2.0032711 :EIG00011: -2.0032711 -2.0032257 -2.0023955 -2.0023446 -2.0022686 :EIG00016: -2.0021972 -1.4608117 -0.4017755 -0.3577561 -0.3577561 :EIG00021: -0.3150914 -0.1766604 0.1965222 0.2981525 0.3116631 :EIG00026: 0.3116631 0.3518204 0.3780963 0.3780963 0.4543000 :EIG00031: 0.4582815 0.4970571 0.5175428 0.5175428 0.5409668 :EIG00036: 0.6199819 0.7191315 0.7257846 0.7257846 0.7897394 :EIG00041: 0.8522557 0.8796425 0.9021956 0.9596257 0.9596257 :EIG00046: 0.9784022 1.1288479 1.1331829 1.1331829 1.1676763 :EIG00051: 1.1895940 1.1952109 1.1960119 1.1960119 1.2329222 :EIG00056: 1.2329222 1.2870803 1.4078515 1.4078515 1.4771475 :EIG00061: 1.5350707 1.5642269 1.5783141 1.5904503 1.5904503 :EIG00066: 1.6492982 1.8969068 1.9006839 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303396 0.344898 2.00000000 :BAN00027: 27 0.318698 0.361802 2.00000000 :BAN00028: 28 0.335001 0.394269 2.00000000 :BAN00029: 29 0.367810 0.420155 2.00000000 :BAN00030: 30 0.402527 0.457510 2.00000000 :BAN00031: 31 0.411886 0.497152 2.00000000 :BAN00032: 32 0.425898 0.502799 2.00000000 :BAN00033: 33 0.449812 0.531504 1.94055043 :BAN00034: 34 0.462391 0.532252 1.86434359 :BAN00035: 35 0.479308 0.606037 0.12713528 :BAN00036: 36 0.486172 0.633006 0.06797070 :BAN00037: 37 0.561311 0.719131 0.00000000 :BAN00038: 38 0.568644 0.725785 0.00000000 :BAN00039: 39 0.688525 0.842998 0.00000000 :BAN00040: 40 0.754851 0.907354 0.00000000 :BAN00041: 41 0.839312 0.960778 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00834 :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 = 0.60078 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225650 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034955 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1753 0.0268 2.1248 4.3083 0.0000 1.2826 1.2623 1.1817 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3695 0.3153 6.0990 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.018156 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803769 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.331760 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427143404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1899984518 = 26.1824100037 sum_i Sigma_oo(i)*n(i)/2= 81.972469007 *n/2= 81.992093274 :EORB -0.705894980848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325936616 Ry :2S 001: 2S -431.308720369 Ry :2PP001: 2P* -406.201355300 Ry :2P 001: 2P -378.143434279 Ry :3S 001: 3S -90.233104345 Ry :3PP001: 3P* -79.700250812 Ry :3P 001: 3P -74.276822401 Ry :3DD001: 3D* -55.807427473 Ry :3D 001: 3D -54.651420191 Ry :4S 001: 4S -16.878380691 Ry :4PP001: 4P* -13.050289382 Ry :4P 001: 4P -11.920134175 Ry :4DD001: 4D* -5.670395811 Ry :4D 001: 4D -5.478329500 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280363242 Ry :2S 002: 2S -59.205001112 Ry :2PP002: 2P* -50.907166034 Ry :2P 002: 2P -49.989747340 Ry :3S 002: 3S -5.873852481 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.091 0.000 0.000 -453.091 :1S 003: 1S -860.107124104 Ry :2S 003: 2S -108.239787818 Ry :2PP003: 2P* -96.596316663 Ry :2P 003: 2P -93.909035118 Ry :3S 003: 3S -12.996985041 Ry :3PP003: 3P* -9.085956897 Ry :3P 003: 3P -8.716915903 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904699 0.000000 485343.552020 485746.456719 :RTO002: 2 6.069383 0.000000 15302.944701 15309.014083 :RTO003: 3 40.994436 0.000000 36570.168031 36611.162467 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340695 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551964 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347805 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000750 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007942 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002374 :DIS : CHARGE DISTANCE ( 0.0007942 for atom 2 spin 1) 0.0004276 :BIG check (qbig,qrms,qtot) 0.265D-03 0.371D-03 0.428D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66620 DISTAN 0.0001245 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002527 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9411 Expected 0.0327 Next 0.0353 All 0.9364 :INFO : Bounds 0.486D-01 0.200D+00 0.283D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.068 RED 0.941 PRED 0.033 NEXT 0.035 :INFO : DMIXM and Projections 0.486D-01 0.353D-01 :DIRP : |BROYD|= 0.307D-04 |PRATT|= 0.129D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.100D-03 |PRATT|= 0.575D-03 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347802 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989279 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.766 0.000 0.000 121.766 partial forces TOTAL FORCE 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 0.000 121.766 partial forces TOTAL FORCE WITH 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 121.766000000 partial forces ------- Ba122.scf0 -------- --------- :ITE791:791. 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 = 0.17810E+00 :EFG001: EFG = -8.25371 *10**21 V / m**2 V20 TOT/SRF= -7.14792 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12685 0.00000 0.00000 4.12685 0.00000 0.00000 0.00000 4.12685 0.00000 0.00000 4.12685 0.00000 0.00000 0.00000 -8.25371 0.00000 0.00000 -8.25371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 0.98362 *10**21 V / m**2 V20 TOT/SRF= 0.85184 -0.03019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49181 0.00000 0.00000 -0.49181 0.00000 0.00000 0.00000 -0.49181 0.00000 0.00000 -0.49181 0.00000 0.00000 0.00000 0.98362 0.00000 0.00000 0.98362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.29004 *10**21 V / m**2 V20 TOT/SRF= -0.25118 -0.00688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14502 0.00000 0.00000 0.14502 0.00000 0.00000 0.00000 0.14502 0.00000 0.00000 0.14502 0.00000 0.00000 0.00000 -0.29004 0.00000 0.00000 -0.29004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.931 0.000 0.000 574.931 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115298E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039323E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862395E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862395E-03 :DEN : DENSITY INTEGRALS = -12241.312975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51974 -0.77968 -0.74006 v5,v5c,v5x -1.51974 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847568 -3.3847568 -3.3797534 -3.3797534 -3.3763737 :EIG00006: -3.3752916 -2.0032876 -2.0032801 -2.0032801 -2.0032701 :EIG00011: -2.0032701 -2.0032249 -2.0023947 -2.0023435 -2.0022678 :EIG00016: -2.0021961 -1.4608124 -0.4017759 -0.3577568 -0.3577568 :EIG00021: -0.3150912 -0.1766603 0.1965227 0.2981519 0.3116628 :EIG00026: 0.3116628 0.3518192 0.3780962 0.3780962 0.4543001 :EIG00031: 0.4582814 0.4970557 0.5175423 0.5175423 0.5409656 :EIG00036: 0.6199821 0.7191318 0.7257847 0.7257847 0.7897394 :EIG00041: 0.8522556 0.8796426 0.9021949 0.9596254 0.9596254 :EIG00046: 0.9784020 1.1288481 1.1331824 1.1331824 1.1676757 :EIG00051: 1.1895934 1.1952104 1.1960112 1.1960112 1.2329223 :EIG00056: 1.2329223 1.2870812 1.4078511 1.4078511 1.4771472 :EIG00061: 1.5350705 1.5642269 1.5783139 1.5904502 1.5904502 :EIG00066: 1.6492980 1.8969066 1.9006838 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303396 0.344898 2.00000000 :BAN00027: 27 0.318698 0.361801 2.00000000 :BAN00028: 28 0.335000 0.394268 2.00000000 :BAN00029: 29 0.367810 0.420154 2.00000000 :BAN00030: 30 0.402526 0.457510 2.00000000 :BAN00031: 31 0.411885 0.497151 2.00000000 :BAN00032: 32 0.425898 0.502799 2.00000000 :BAN00033: 33 0.449812 0.531503 1.94055187 :BAN00034: 34 0.462390 0.532251 1.86434126 :BAN00035: 35 0.479307 0.606037 0.12713578 :BAN00036: 36 0.486171 0.633006 0.06797109 :BAN00037: 37 0.561310 0.719132 0.00000000 :BAN00038: 38 0.568644 0.725785 0.00000000 :BAN00039: 39 0.688526 0.842998 0.00000000 :BAN00040: 40 0.754851 0.907354 0.00000000 :BAN00041: 41 0.839312 0.960778 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00834 :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 = 0.60078 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225614 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1753 0.0268 2.1248 4.3083 0.0000 1.2826 1.2623 1.1817 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3695 0.3153 6.0990 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.018468 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803766 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.331672 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427150093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1899984518 = 26.1824100037 sum_i Sigma_oo(i)*n(i)/2= 81.972469007 *n/2= 81.992093274 :EORB -0.705894980848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325937264 Ry :2S 001: 2S -431.308721096 Ry :2PP001: 2P* -406.201356008 Ry :2P 001: 2P -378.143434994 Ry :3S 001: 3S -90.233105231 Ry :3PP001: 3P* -79.700251690 Ry :3P 001: 3P -74.276823286 Ry :3DD001: 3D* -55.807428338 Ry :3D 001: 3D -54.651421058 Ry :4S 001: 4S -16.878381689 Ry :4PP001: 4P* -13.050290380 Ry :4P 001: 4P -11.920135175 Ry :4DD001: 4D* -5.670396805 Ry :4D 001: 4D -5.478330494 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280364455 Ry :2S 002: 2S -59.205002504 Ry :2PP002: 2P* -50.907167413 Ry :2P 002: 2P -49.989748720 Ry :3S 002: 3S -5.873853534 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.139 0.000 0.000 -453.139 :1S 003: 1S -860.107122696 Ry :2S 003: 2S -108.239786532 Ry :2PP003: 2P* -96.596315355 Ry :2P 003: 2P -93.909033813 Ry :3S 003: 3S -12.996984082 Ry :3PP003: 3P* -9.085955942 Ry :3P 003: 3P -8.716914955 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904738 0.000000 485343.551990 485746.456729 :RTO002: 2 6.069385 0.000000 15302.944707 15309.014091 :RTO003: 3 40.994423 0.000000 36570.168014 36611.162437 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503604 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029576 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347802 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000736 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007864 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002340 :DIS : CHARGE DISTANCE ( 0.0007864 for atom 2 spin 1) 0.0004228 :BIG check (qbig,qrms,qtot) 0.262D-03 0.368D-03 0.423D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66620 DISTAN 0.0001229 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002499 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 0.9878 Expected 0.0353 Next 0.0352 All 0.9887 :INFO : Bounds 0.491D-01 0.200D+00 0.284D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 4.031 RED 0.988 PRED 0.035 NEXT 0.035 :INFO : DMIXM and Projections 0.491D-01 0.352D-01 :DIRP : |BROYD|= 0.530D-04 |PRATT|= 0.128D-03 ANGLE= 158.5 DEGREES :DIRB : |BROYD|= 0.178D-03 |PRATT|= 0.575D-03 ANGLE= 141.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698334 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347805 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989280 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.792 0.000 0.000 121.792 partial forces TOTAL FORCE 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 0.000 121.792 partial forces TOTAL FORCE WITH 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 121.792000000 partial forces ------- Ba122.scf0 -------- --------- :ITE792:792. 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 = 0.17810E+00 :EFG001: EFG = -8.25278 *10**21 V / m**2 V20 TOT/SRF= -7.14712 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12639 0.00000 0.00000 4.12639 0.00000 0.00000 0.00000 4.12639 0.00000 0.00000 4.12639 0.00000 0.00000 0.00000 -8.25278 0.00000 0.00000 -8.25278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 0.98379 *10**21 V / m**2 V20 TOT/SRF= 0.85199 -0.03018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49189 0.00000 0.00000 -0.49189 0.00000 0.00000 0.00000 -0.49189 0.00000 0.00000 -0.49189 0.00000 0.00000 0.00000 0.98379 0.00000 0.00000 0.98379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.28868 *10**21 V / m**2 V20 TOT/SRF= -0.25000 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14434 0.00000 0.00000 0.14434 0.00000 0.00000 0.00000 0.14434 0.00000 0.00000 0.14434 0.00000 0.00000 0.00000 -0.28868 0.00000 0.00000 -0.28868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.801 0.000 0.000 574.801 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115201E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115201E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039301E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862615E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862615E-03 :DEN : DENSITY INTEGRALS = -12241.313053 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51974 -0.77968 -0.74006 v5,v5c,v5x -1.51974 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847543 -3.3847543 -3.3797510 -3.3797510 -3.3763729 :EIG00006: -3.3752907 -2.0032888 -2.0032817 -2.0032817 -2.0032717 :EIG00011: -2.0032717 -2.0032261 -2.0023959 -2.0023452 -2.0022690 :EIG00016: -2.0021978 -1.4608111 -0.4017753 -0.3577557 -0.3577557 :EIG00021: -0.3150914 -0.1766604 0.1965220 0.2981529 0.3116635 :EIG00026: 0.3116635 0.3518212 0.3780965 0.3780965 0.4543002 :EIG00031: 0.4582819 0.4970582 0.5175432 0.5175432 0.5409678 :EIG00036: 0.6199818 0.7191313 0.7257847 0.7257847 0.7897394 :EIG00041: 0.8522557 0.8796426 0.9021961 0.9596260 0.9596260 :EIG00046: 0.9784023 1.1288478 1.1331832 1.1331832 1.1676767 :EIG00051: 1.1895945 1.1952112 1.1960123 1.1960123 1.2329221 :EIG00056: 1.2329221 1.2870797 1.4078518 1.4078518 1.4771477 :EIG00061: 1.5350708 1.5642270 1.5783144 1.5904504 1.5904504 :EIG00066: 1.6492983 1.8969070 1.9006840 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303396 0.344898 2.00000000 :BAN00027: 27 0.318699 0.361802 2.00000000 :BAN00028: 28 0.335001 0.394269 2.00000000 :BAN00029: 29 0.367811 0.420156 2.00000000 :BAN00030: 30 0.402527 0.457511 2.00000000 :BAN00031: 31 0.411886 0.497153 2.00000000 :BAN00032: 32 0.425898 0.502799 2.00000000 :BAN00033: 33 0.449813 0.531504 1.94054933 :BAN00034: 34 0.462391 0.532252 1.86434492 :BAN00035: 35 0.479309 0.606037 0.12713502 :BAN00036: 36 0.486172 0.633006 0.06797073 :BAN00037: 37 0.561311 0.719131 0.00000000 :BAN00038: 38 0.568645 0.725785 0.00000000 :BAN00039: 39 0.688525 0.842998 0.00000000 :BAN00040: 40 0.754851 0.907354 0.00000000 :BAN00041: 41 0.839312 0.960778 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00834 :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 = 0.60078 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225685 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034949 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1753 0.0268 2.1248 4.3083 0.0000 1.2826 1.2623 1.1817 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3695 0.3153 6.0990 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.018018 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803772 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.331817 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427130877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1899984518 = 26.1824100037 sum_i Sigma_oo(i)*n(i)/2= 81.972469007 *n/2= 81.992093274 :EORB -0.705894980848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325936499 Ry :2S 001: 2S -431.308720146 Ry :2PP001: 2P* -406.201355100 Ry :2P 001: 2P -378.143434071 Ry :3S 001: 3S -90.233103926 Ry :3PP001: 3P* -79.700250401 Ry :3P 001: 3P -74.276821981 Ry :3DD001: 3D* -55.807427079 Ry :3D 001: 3D -54.651419794 Ry :4S 001: 4S -16.878380097 Ry :4PP001: 4P* -13.050288785 Ry :4P 001: 4P -11.920133572 Ry :4DD001: 4D* -5.670395201 Ry :4D 001: 4D -5.478328890 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280361633 Ry :2S 002: 2S -59.204999555 Ry :2PP002: 2P* -50.907164460 Ry :2P 002: 2P -49.989745768 Ry :3S 002: 3S -5.873851521 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.055 0.000 0.000 -453.055 :1S 003: 1S -860.107124891 Ry :2S 003: 2S -108.239788521 Ry :2PP003: 2P* -96.596317381 Ry :2P 003: 2P -93.909035834 Ry :3S 003: 3S -12.996985571 Ry :3PP003: 3P* -9.085957425 Ry :3P 003: 3P -8.716916428 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904677 0.000000 485343.552061 485746.456738 :RTO002: 2 6.069382 0.000000 15302.944689 15309.014071 :RTO003: 3 40.994443 0.000000 36570.168036 36611.162479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503781 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340628 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698334 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347805 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008009 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002397 :DIS : CHARGE DISTANCE ( 0.0008009 for atom 2 spin 1) 0.0004314 :BIG check (qbig,qrms,qtot) 0.267D-03 0.375D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66621 DISTAN 0.0001258 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002550 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 1.0219 Expected 0.0352 Next 0.0345 All 1.0208 :INFO : Bounds 0.481D-01 0.200D+00 0.290D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 3.995 RED 1.022 PRED 0.035 NEXT 0.034 :INFO : DMIXM and Projections 0.481D-01 0.345D-01 :DIRP : |BROYD|= 0.439D-04 |PRATT|= 0.127D-03 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.575D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551983 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347797 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989277 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.746 0.000 0.000 121.746 partial forces TOTAL FORCE 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 0.000 121.746 partial forces TOTAL FORCE WITH 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 121.746000000 partial forces ------- Ba122.scf0 -------- --------- :ITE793:793. 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 = 0.17810E+00 :EFG001: EFG = -8.25343 *10**21 V / m**2 V20 TOT/SRF= -7.14768 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12672 0.00000 0.00000 4.12672 0.00000 0.00000 0.00000 4.12672 0.00000 0.00000 4.12672 0.00000 0.00000 0.00000 -8.25343 0.00000 0.00000 -8.25343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 0.98363 *10**21 V / m**2 V20 TOT/SRF= 0.85185 -0.03019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49182 0.00000 0.00000 -0.49182 0.00000 0.00000 0.00000 -0.49182 0.00000 0.00000 -0.49182 0.00000 0.00000 0.00000 0.98363 0.00000 0.00000 0.98363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.28979 *10**21 V / m**2 V20 TOT/SRF= -0.25096 -0.00688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14489 0.00000 0.00000 0.14489 0.00000 0.00000 0.00000 0.14489 0.00000 0.00000 0.14489 0.00000 0.00000 0.00000 -0.28979 0.00000 0.00000 -0.28979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.871 0.000 0.000 574.871 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115282E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115282E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039270E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039270E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862409E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862409E-03 :DEN : DENSITY INTEGRALS = -12241.312943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51974 -0.77968 -0.74006 v5,v5c,v5x -1.51974 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847567 -3.3847567 -3.3797533 -3.3797533 -3.3763738 :EIG00006: -3.3752917 -2.0032885 -2.0032811 -2.0032811 -2.0032711 :EIG00011: -2.0032711 -2.0032258 -2.0023956 -2.0023445 -2.0022687 :EIG00016: -2.0021971 -1.4608120 -0.4017757 -0.3577565 -0.3577565 :EIG00021: -0.3150913 -0.1766604 0.1965224 0.2981520 0.3116628 :EIG00026: 0.3116628 0.3518194 0.3780961 0.3780961 0.4542999 :EIG00031: 0.4582813 0.4970559 0.5175423 0.5175423 0.5409657 :EIG00036: 0.6199820 0.7191315 0.7257845 0.7257845 0.7897394 :EIG00041: 0.8522556 0.8796425 0.9021951 0.9596256 0.9596256 :EIG00046: 0.9784020 1.1288480 1.1331826 1.1331826 1.1676760 :EIG00051: 1.1895937 1.1952107 1.1960116 1.1960116 1.2329221 :EIG00056: 1.2329221 1.2870807 1.4078514 1.4078514 1.4771474 :EIG00061: 1.5350706 1.5642269 1.5783139 1.5904502 1.5904502 :EIG00066: 1.6492981 1.8969067 1.9006838 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303396 0.344898 2.00000000 :BAN00027: 27 0.318698 0.361801 2.00000000 :BAN00028: 28 0.335000 0.394268 2.00000000 :BAN00029: 29 0.367810 0.420154 2.00000000 :BAN00030: 30 0.402526 0.457510 2.00000000 :BAN00031: 31 0.411885 0.497151 2.00000000 :BAN00032: 32 0.425898 0.502799 2.00000000 :BAN00033: 33 0.449812 0.531503 1.94055126 :BAN00034: 34 0.462390 0.532251 1.86434206 :BAN00035: 35 0.479307 0.606037 0.12713566 :BAN00036: 36 0.486171 0.633006 0.06797101 :BAN00037: 37 0.561310 0.719131 0.00000000 :BAN00038: 38 0.568644 0.725784 0.00000000 :BAN00039: 39 0.688525 0.842998 0.00000000 :BAN00040: 40 0.754851 0.907354 0.00000000 :BAN00041: 41 0.839312 0.960778 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00834 :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 = 0.60078 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225637 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1753 0.0268 2.1248 4.3083 0.0000 1.2826 1.2623 1.1817 2.4487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3695 0.3153 6.0990 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.018411 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803767 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5305 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.331703 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427166964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1899984518 = 26.1824100037 sum_i Sigma_oo(i)*n(i)/2= 81.972469007 *n/2= 81.992093274 :EORB -0.705894980848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325936978 Ry :2S 001: 2S -431.308720745 Ry :2PP001: 2P* -406.201355674 Ry :2P 001: 2P -378.143434654 Ry :3S 001: 3S -90.233104726 Ry :3PP001: 3P* -79.700251192 Ry :3P 001: 3P -74.276822781 Ry :3DD001: 3D* -55.807427853 Ry :3D 001: 3D -54.651420571 Ry :4S 001: 4S -16.878381081 Ry :4PP001: 4P* -13.050289773 Ry :4P 001: 4P -11.920134566 Ry :4DD001: 4D* -5.670396203 Ry :4D 001: 4D -5.478329893 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280363866 Ry :2S 002: 2S -59.205002197 Ry :2PP002: 2P* -50.907167067 Ry :2P 002: 2P -49.989748378 Ry :3S 002: 3S -5.873853509 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.100 0.000 0.000 -453.100 :1S 003: 1S -860.107124339 Ry :2S 003: 2S -108.239787995 Ry :2PP003: 2P* -96.596316851 Ry :2P 003: 2P -93.909035305 Ry :3S 003: 3S -12.996985046 Ry :3PP003: 3P* -9.085956900 Ry :3P 003: 3P -8.716915903 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904701 0.000000 485343.552017 485746.456718 :RTO002: 2 6.069383 0.000000 15302.944701 15309.014084 :RTO003: 3 40.994432 0.000000 36570.168017 36611.162450 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503620 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697364 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0340756 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029590 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551983 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347797 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000747 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007868 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002353 :DIS : CHARGE DISTANCE ( 0.0007868 for atom 2 spin 1) 0.0004238 :BIG check (qbig,qrms,qtot) 0.262D-03 0.368D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66620 DISTAN 0.0001234 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0002504 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 0.9815 Expected 0.0345 Next 0.0592 All 0.9818 :INFO : Bounds 0.490D-01 0.200D+00 0.169D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 4.175 RED 0.981 PRED 0.034 NEXT 0.059 :INFO : DMIXM and Projections 0.490D-01 0.592D-01 :DIRP : |BROYD|= 0.243D-02 |PRATT|= 0.133D-03 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.832D-02 |PRATT|= 0.576D-03 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989280 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.771 0.000 0.000 121.771 partial forces TOTAL FORCE 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 0.000 121.771 partial forces TOTAL FORCE WITH 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 121.771000000 partial forces ------- Ba122.scf0 -------- --------- :ITE794:794. 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 = 0.17806E+00 :EFG001: EFG = -8.28227 *10**21 V / m**2 V20 TOT/SRF= -7.17266 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14114 0.00000 0.00000 4.14114 0.00000 0.00000 0.00000 4.14114 0.00000 0.00000 4.14114 0.00000 0.00000 0.00000 -8.28227 0.00000 0.00000 -8.28227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.97561 *10**21 V / m**2 V20 TOT/SRF= 0.84490 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48780 0.00000 0.00000 -0.48780 0.00000 0.00000 0.00000 -0.48780 0.00000 0.00000 -0.48780 0.00000 0.00000 0.00000 0.97561 0.00000 0.00000 0.97561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34625 *10**21 V / m**2 V20 TOT/SRF= -0.29986 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17312 0.00000 0.00000 0.17312 0.00000 0.00000 0.00000 0.17312 0.00000 0.00000 0.17312 0.00000 0.00000 0.00000 -0.34625 0.00000 0.00000 -0.34625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.377 0.000 0.000 577.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119399E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036183E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036183E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851095E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851095E-03 :DEN : DENSITY INTEGRALS = -12241.305897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51974 -0.77968 -0.74006 v5,v5c,v5x -1.51974 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07957 -0.76240 v5,v5c,v5x -1.84196 -1.07957 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848826 -3.3848826 -3.3798798 -3.3798798 -3.3764317 :EIG00006: -3.3753497 -2.0032886 -2.0032667 -2.0032667 -2.0032567 :EIG00011: -2.0032567 -2.0032259 -2.0023948 -2.0023248 -2.0022679 :EIG00016: -2.0021774 -1.4608562 -0.4017995 -0.3577979 -0.3577979 :EIG00021: -0.3150870 -0.1766621 0.1965357 0.2981010 0.3116253 :EIG00026: 0.3116253 0.3517286 0.3780743 0.3780743 0.4542792 :EIG00031: 0.4582443 0.4969355 0.5174929 0.5174929 0.5408542 :EIG00036: 0.6199839 0.7191345 0.7257654 0.7257654 0.7897371 :EIG00041: 0.8522459 0.8796365 0.9021447 0.9596049 0.9596049 :EIG00046: 0.9783841 1.1288545 1.1331537 1.1331537 1.1676402 :EIG00051: 1.1895565 1.1951849 1.1959738 1.1959738 1.2329197 :EIG00056: 1.2329197 1.2871190 1.4078320 1.4078320 1.4771325 :EIG00061: 1.5350604 1.5642220 1.5782889 1.5904369 1.5904369 :EIG00066: 1.6492883 1.8968962 1.9006777 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303361 0.344900 2.00000000 :BAN00027: 27 0.318659 0.361766 2.00000000 :BAN00028: 28 0.334956 0.394219 2.00000000 :BAN00029: 29 0.367779 0.420071 2.00000000 :BAN00030: 30 0.402479 0.457466 2.00000000 :BAN00031: 31 0.411831 0.497030 2.00000000 :BAN00032: 32 0.425850 0.502796 2.00000000 :BAN00033: 33 0.449751 0.531457 1.94064328 :BAN00034: 34 0.462334 0.532205 1.86420550 :BAN00035: 35 0.479233 0.606021 0.12716880 :BAN00036: 36 0.486101 0.632983 0.06798242 :BAN00037: 37 0.561235 0.719134 0.00000000 :BAN00038: 38 0.568567 0.725765 0.00000000 :BAN00039: 39 0.688520 0.842970 0.00000000 :BAN00040: 40 0.754841 0.907347 0.00000000 :BAN00041: 41 0.839306 0.960770 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3784 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.223426 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1760 0.0268 2.1248 4.3083 0.0000 1.2825 1.2627 1.1819 2.4488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3695 0.3152 6.0997 0.4392 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.037781 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803544 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0168 0.0102 0.5304 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5725 0.3162 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.326069 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429518617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1899984518 = 26.1824100037 sum_i Sigma_oo(i)*n(i)/2= 81.972469007 *n/2= 81.992093274 :EORB -0.705894980848 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325963568 Ry :2S 001: 2S -431.308752359 Ry :2PP001: 2P* -406.201386319 Ry :2P 001: 2P -378.143465637 Ry :3S 001: 3S -90.233143910 Ry :3PP001: 3P* -79.700290005 Ry :3P 001: 3P -74.276861965 Ry :3DD001: 3D* -55.807466086 Ry :3D 001: 3D -54.651458934 Ry :4S 001: 4S -16.878427708 Ry :4PP001: 4P* -13.050336591 Ry :4P 001: 4P -11.920181671 Ry :4DD001: 4D* -5.670443777 Ry :4D 001: 4D -5.478377546 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280477309 Ry :2S 002: 2S -59.205143924 Ry :2PP002: 2P* -50.907306087 Ry :2P 002: 2P -49.989887620 Ry :3S 002: 3S -5.873962619 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.756 0.000 0.000 -454.756 :1S 003: 1S -860.107126557 Ry :2S 003: 2S -108.239788190 Ry :2PP003: 2P* -96.596317537 Ry :2P 003: 2P -93.909035921 Ry :3S 003: 3S -12.996976009 Ry :3PP003: 3P* -9.085947727 Ry :3P 003: 3P -8.716906538 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905476 0.000000 485343.550174 485746.455649 :RTO002: 2 6.069343 0.000000 15302.945315 15309.014657 :RTO003: 3 40.994063 0.000000 36570.166988 36611.161051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495163 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347325 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000304 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000317 :DIS : CHARGE DISTANCE ( 0.0000317 for atom 3 spin 1) 0.0000271 :BIG check (qbig,qrms,qtot) 0.106D-04 0.195D-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 15.66600 DISTAN 0.0000142 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000121 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 0.0886 Expected 0.0592 Next 0.9947 All 0.0535 :INFO : Bounds 0.981D-01 0.200D+00 0.101D+00 0.981D-01 :DIRM : MEMORY 8/8 RESCALE 3.900 RED 0.089 PRED 0.059 NEXT 0.995 :INFO : DMIXM and Projections 0.981D-01 0.995D+00 :DIRP : |BROYD|= 0.303D-04 |PRATT|= 0.286D-04 ANGLE= 16.9 DEGREES :DIRB : |BROYD|= 0.672D-04 |PRATT|= 0.614D-04 ANGLE= 25.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553812 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027027 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989431 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.621 0.000 0.000 122.621 partial forces TOTAL FORCE 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 0.000 122.621 partial forces TOTAL FORCE WITH 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 122.621000000 partial forces ------- Ba122.scf0 -------- --------- :ITE795:795. 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 = 0.17806E+00 :EFG001: EFG = -8.28101 *10**21 V / m**2 V20 TOT/SRF= -7.17157 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14051 0.00000 0.00000 4.14051 0.00000 0.00000 0.00000 4.14051 0.00000 0.00000 4.14051 0.00000 0.00000 0.00000 -8.28101 0.00000 0.00000 -8.28101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.97573 *10**21 V / m**2 V20 TOT/SRF= 0.84501 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48787 0.00000 0.00000 -0.48787 0.00000 0.00000 0.00000 -0.48787 0.00000 0.00000 -0.48787 0.00000 0.00000 0.00000 0.97573 0.00000 0.00000 0.97573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34574 *10**21 V / m**2 V20 TOT/SRF= -0.29942 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17287 0.00000 0.00000 0.17287 0.00000 0.00000 0.00000 0.17287 0.00000 0.00000 0.17287 0.00000 0.00000 0.00000 -0.34574 0.00000 0.00000 -0.34574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.294 0.000 0.000 577.294 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119364E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035951E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851089E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851089E-03 :DEN : DENSITY INTEGRALS = -12241.305891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51974 -0.77968 -0.74006 v5,v5c,v5x -1.51974 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07957 -0.76240 v5,v5c,v5x -1.84196 -1.07957 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848809 -3.3848809 -3.3798780 -3.3798780 -3.3764315 :EIG00006: -3.3753495 -2.0032834 -2.0032616 -2.0032616 -2.0032516 :EIG00011: -2.0032516 -2.0032207 -2.0023896 -2.0023198 -2.0022627 :EIG00016: -2.0021724 -1.4608607 -0.4018026 -0.3578020 -0.3578020 :EIG00021: -0.3150851 -0.1766609 0.1965361 0.2981026 0.3116267 :EIG00026: 0.3116267 0.3517308 0.3780759 0.3780759 0.4542794 :EIG00031: 0.4582449 0.4969376 0.5174939 0.5174939 0.5408564 :EIG00036: 0.6199814 0.7191353 0.7257660 0.7257660 0.7897375 :EIG00041: 0.8522441 0.8796366 0.9021460 0.9596036 0.9596036 :EIG00046: 0.9783809 1.1288543 1.1331495 1.1331495 1.1676356 :EIG00051: 1.1895530 1.1951804 1.1959699 1.1959699 1.2329201 :EIG00056: 1.2329201 1.2871180 1.4078305 1.4078305 1.4771328 :EIG00061: 1.5350593 1.5642216 1.5782902 1.5904346 1.5904346 :EIG00066: 1.6492860 1.8968965 1.9006780 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303362 0.344901 2.00000000 :BAN00027: 27 0.318661 0.361767 2.00000000 :BAN00028: 28 0.334958 0.394221 2.00000000 :BAN00029: 29 0.367781 0.420073 2.00000000 :BAN00030: 30 0.402481 0.457467 2.00000000 :BAN00031: 31 0.411833 0.497032 2.00000000 :BAN00032: 32 0.425851 0.502795 2.00000000 :BAN00033: 33 0.449752 0.531458 1.94064146 :BAN00034: 34 0.462335 0.532206 1.86420722 :BAN00035: 35 0.479234 0.606020 0.12716953 :BAN00036: 36 0.486103 0.632983 0.06798179 :BAN00037: 37 0.561236 0.719135 0.00000000 :BAN00038: 38 0.568568 0.725766 0.00000000 :BAN00039: 39 0.688517 0.842970 0.00000000 :BAN00040: 40 0.754839 0.907345 0.00000000 :BAN00041: 41 0.839304 0.960769 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60030 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1985 0.3782 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.226511 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.038192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1788 0.0268 2.1246 4.3083 0.0000 1.2790 1.2630 1.1812 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2813 0.3693 0.3151 6.1025 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.044202 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802614 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589310.0168 0.0102 0.5301 1.0592 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5716 0.3161 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.332082 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431040195 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218384232 = 26.1854007954 sum_i Sigma_oo(i)*n(i)/2= 81.9914067152 *n/2= 82.0280059104 :EORB -0.707001408388 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325974425 Ry :2S 001: 2S -431.308762529 Ry :2PP001: 2P* -406.201396643 Ry :2P 001: 2P -378.143475909 Ry :3S 001: 3S -90.233152633 Ry :3PP001: 3P* -79.700298799 Ry :3P 001: 3P -74.276870683 Ry :3DD001: 3D* -55.807475006 Ry :3D 001: 3D -54.651467828 Ry :4S 001: 4S -16.878434611 Ry :4PP001: 4P* -13.050343420 Ry :4P 001: 4P -11.920188404 Ry :4DD001: 4D* -5.670450303 Ry :4D 001: 4D -5.478384040 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280477980 Ry :2S 002: 2S -59.205144034 Ry :2PP002: 2P* -50.907306289 Ry :2P 002: 2P -49.989887813 Ry :3S 002: 3S -5.873961431 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.701 0.000 0.000 -454.701 :1S 003: 1S -860.107117234 Ry :2S 003: 2S -108.239779951 Ry :2PP003: 2P* -96.596309093 Ry :2P 003: 2P -93.909027505 Ry :3S 003: 3S -12.996970627 Ry :3PP003: 3P* -9.085942382 Ry :3P 003: 3P -8.716901251 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895614 0.000000 485343.550570 485746.446184 :RTO002: 2 6.068786 0.000000 15302.945355 15309.014141 :RTO003: 3 40.992850 0.000000 36570.166949 36611.159799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2466052 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0373063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8018061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553812 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027027 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019781 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008411 :DIS : CHARGE DISTANCE ( 0.0019781 for atom 2 spin 1) 0.0011953 :BIG check (qbig,qrms,qtot) 0.659D-03 0.967D-03 0.120D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66599 DISTAN 0.0001801 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005392 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 32.6615 Expected 0.9947 Next 0.0253 All 39.6016 :INFO : Bounds 0.490D-01 0.200D+00 0.395D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 3.971 RED 32.662 PRED 0.995 NEXT 0.025 :INFO : DMIXM and Projections 0.490D-01 0.253D-01 :DIRP : |BROYD|= 0.437D-04 |PRATT|= 0.184D-03 ANGLE= 62.5 DEGREES :DIRB : |BROYD|= 0.156D-03 |PRATT|= 0.122D-02 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553793 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697530 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992180 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.593 0.000 0.000 122.593 partial forces TOTAL FORCE 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 0.000 122.593 partial forces TOTAL FORCE WITH 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 122.593000000 partial forces ------- Ba122.scf0 -------- --------- :ITE796:796. 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 = 0.17806E+00 :EFG001: EFG = -8.28125 *10**21 V / m**2 V20 TOT/SRF= -7.17177 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14062 0.00000 0.00000 4.14062 0.00000 0.00000 0.00000 4.14062 0.00000 0.00000 4.14062 0.00000 0.00000 0.00000 -8.28125 0.00000 0.00000 -8.28125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.97589 *10**21 V / m**2 V20 TOT/SRF= 0.84515 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48795 0.00000 0.00000 -0.48795 0.00000 0.00000 0.00000 -0.48795 0.00000 0.00000 -0.48795 0.00000 0.00000 0.00000 0.97589 0.00000 0.00000 0.97589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34511 *10**21 V / m**2 V20 TOT/SRF= -0.29887 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17255 0.00000 0.00000 0.17255 0.00000 0.00000 0.00000 0.17255 0.00000 0.00000 0.17255 0.00000 0.00000 0.00000 -0.34511 0.00000 0.00000 -0.34511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.284 0.000 0.000 577.284 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119317E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119317E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036126E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036126E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851272E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851272E-03 :DEN : DENSITY INTEGRALS = -12241.306013 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51974 -0.77968 -0.74006 v5,v5c,v5x -1.51974 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07957 -0.76240 v5,v5c,v5x -1.84196 -1.07957 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848791 -3.3848791 -3.3798762 -3.3798762 -3.3764299 :EIG00006: -3.3753479 -2.0032860 -2.0032644 -2.0032644 -2.0032544 :EIG00011: -2.0032544 -2.0032234 -2.0023923 -2.0023226 -2.0022654 :EIG00016: -2.0021752 -1.4608581 -0.4018010 -0.3577997 -0.3577997 :EIG00021: -0.3150860 -0.1766614 0.1965358 0.2981029 0.3116270 :EIG00026: 0.3116270 0.3517317 0.3780758 0.3780758 0.4542800 :EIG00031: 0.4582458 0.4969391 0.5174946 0.5174946 0.5408577 :EIG00036: 0.6199824 0.7191350 0.7257662 0.7257662 0.7897374 :EIG00041: 0.8522451 0.8796368 0.9021464 0.9596045 0.9596045 :EIG00046: 0.9783824 1.1288544 1.1331517 1.1331517 1.1676381 :EIG00051: 1.1895551 1.1951827 1.1959722 1.1959722 1.2329200 :EIG00056: 1.2329200 1.2871178 1.4078315 1.4078315 1.4771330 :EIG00061: 1.5350600 1.5642219 1.5782902 1.5904358 1.5904358 :EIG00066: 1.6492872 1.8968965 1.9006780 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303363 0.344901 2.00000000 :BAN00027: 27 0.318661 0.361767 2.00000000 :BAN00028: 28 0.334958 0.394221 2.00000000 :BAN00029: 29 0.367781 0.420074 2.00000000 :BAN00030: 30 0.402481 0.457468 2.00000000 :BAN00031: 31 0.411833 0.497034 2.00000000 :BAN00032: 32 0.425852 0.502796 2.00000000 :BAN00033: 33 0.449753 0.531459 1.94064029 :BAN00034: 34 0.462336 0.532207 1.86420833 :BAN00035: 35 0.479236 0.606021 0.12716890 :BAN00036: 36 0.486104 0.632983 0.06798249 :BAN00037: 37 0.561237 0.719135 0.00000000 :BAN00038: 38 0.568569 0.725766 0.00000000 :BAN00039: 39 0.688518 0.842970 0.00000000 :BAN00040: 40 0.754840 0.907346 0.00000000 :BAN00041: 41 0.839305 0.960769 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60030 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1985 0.3782 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.226581 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.038182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1788 0.0268 2.1246 4.3083 0.0000 1.2790 1.2630 1.1812 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2813 0.3693 0.3151 6.1025 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.044170 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802621 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589310.0168 0.0102 0.5301 1.0592 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5716 0.3161 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.332169 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431048672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218384232 = 26.1854007954 sum_i Sigma_oo(i)*n(i)/2= 81.9914067152 *n/2= 82.0280059104 :EORB -0.707001408388 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325969396 Ry :2S 001: 2S -431.308757699 Ry :2PP001: 2P* -406.201391765 Ry :2P 001: 2P -378.143471047 Ry :3S 001: 3S -90.233148286 Ry :3PP001: 3P* -79.700294428 Ry :3P 001: 3P -74.276866339 Ry :3DD001: 3D* -55.807470592 Ry :3D 001: 3D -54.651463423 Ry :4S 001: 4S -16.878430924 Ry :4PP001: 4P* -13.050339762 Ry :4P 001: 4P -11.920184783 Ry :4DD001: 4D* -5.670446765 Ry :4D 001: 4D -5.478380514 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280474841 Ry :2S 002: 2S -59.205140828 Ry :2PP002: 2P* -50.907303065 Ry :2P 002: 2P -49.989884592 Ry :3S 002: 3S -5.873959591 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.695 0.000 0.000 -454.695 :1S 003: 1S -860.107121907 Ry :2S 003: 2S -108.239784085 Ry :2PP003: 2P* -96.596313326 Ry :2P 003: 2P -93.909031725 Ry :3S 003: 3S -12.996973466 Ry :3PP003: 3P* -9.085945205 Ry :3P 003: 3P -8.716904047 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895466 0.000000 485343.550431 485746.445898 :RTO002: 2 6.068789 0.000000 15302.945321 15309.014110 :RTO003: 3 40.992888 0.000000 36570.166982 36611.159871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2466159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0372957 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8018126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553793 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697530 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027011 :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 = 0.0019658 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008347 :DIS : CHARGE DISTANCE ( 0.0019658 for atom 2 spin 1) 0.0011886 :BIG check (qbig,qrms,qtot) 0.655D-03 0.961D-03 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66600 DISTAN 0.0001787 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005350 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 0.9922 Expected 0.0253 Next 0.0129 All 0.9922 :INFO : Bounds 0.494D-01 0.200D+00 0.773D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.043 RED 0.992 PRED 0.025 NEXT 0.013 :INFO : DMIXM and Projections 0.494D-01 0.129D-01 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.188D-03 ANGLE= 112.5 DEGREES :DIRB : |BROYD|= 0.315D-03 |PRATT|= 0.122D-02 ANGLE= 114.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553724 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347307 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992177 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.589 0.000 0.000 122.589 partial forces TOTAL FORCE 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 0.000 122.589 partial forces TOTAL FORCE WITH 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 122.589000000 partial forces ------- Ba122.scf0 -------- --------- :ITE797:797. 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 = 0.17805E+00 :EFG001: EFG = -8.27519 *10**21 V / m**2 V20 TOT/SRF= -7.16653 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13760 0.00000 0.00000 4.13760 0.00000 0.00000 0.00000 4.13760 0.00000 0.00000 4.13760 0.00000 0.00000 0.00000 -8.27519 0.00000 0.00000 -8.27519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 0.97575 *10**21 V / m**2 V20 TOT/SRF= 0.84503 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48788 0.00000 0.00000 -0.48788 0.00000 0.00000 0.00000 -0.48788 0.00000 0.00000 -0.48788 0.00000 0.00000 0.00000 0.97575 0.00000 0.00000 0.97575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34255 *10**21 V / m**2 V20 TOT/SRF= -0.29666 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17128 0.00000 0.00000 0.17128 0.00000 0.00000 0.00000 0.17128 0.00000 0.00000 0.17128 0.00000 0.00000 0.00000 -0.34255 0.00000 0.00000 -0.34255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.051 0.000 0.000 577.051 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119129E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035038E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851286E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851286E-03 :DEN : DENSITY INTEGRALS = -12241.305880 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51975 -0.77969 -0.74006 v5,v5c,v5x -1.51975 -0.77969 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07956 -0.76240 v5,v5c,v5x -1.84196 -1.07956 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848790 -3.3848790 -3.3798762 -3.3798762 -3.3764376 :EIG00006: -3.3753556 -2.0032654 -2.0032445 -2.0032445 -2.0032346 :EIG00011: -2.0032346 -2.0032028 -2.0023717 -2.0023029 -2.0022448 :EIG00016: -2.0021555 -1.4608719 -0.4018104 -0.3578118 -0.3578118 :EIG00021: -0.3150802 -0.1766574 0.1965362 0.2981055 0.3116276 :EIG00026: 0.3116276 0.3517346 0.3780785 0.3780785 0.4542759 :EIG00031: 0.4582420 0.4969409 0.5174932 0.5174932 0.5408597 :EIG00036: 0.6199754 0.7191372 0.7257663 0.7257663 0.7897383 :EIG00041: 0.8522393 0.8796349 0.9021482 0.9596004 0.9596004 :EIG00046: 0.9783738 1.1288525 1.1331388 1.1331388 1.1676243 :EIG00051: 1.1895438 1.1951686 1.1959599 1.1959599 1.2329212 :EIG00056: 1.2329212 1.2871151 1.4078261 1.4078261 1.4771327 :EIG00061: 1.5350557 1.5642202 1.5782924 1.5904279 1.5904279 :EIG00066: 1.6492795 1.8968970 1.9006780 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303363 0.344903 2.00000000 :BAN00027: 27 0.318662 0.361770 2.00000000 :BAN00028: 28 0.334961 0.394221 2.00000000 :BAN00029: 29 0.367783 0.420075 2.00000000 :BAN00030: 30 0.402482 0.457464 2.00000000 :BAN00031: 31 0.411833 0.497036 2.00000000 :BAN00032: 32 0.425851 0.502794 2.00000000 :BAN00033: 33 0.449751 0.531458 1.94063971 :BAN00034: 34 0.462333 0.532206 1.86421725 :BAN00035: 35 0.479233 0.606018 0.12716892 :BAN00036: 36 0.486103 0.632982 0.06797412 :BAN00037: 37 0.561236 0.719137 0.00000000 :BAN00038: 38 0.568569 0.725766 0.00000000 :BAN00039: 39 0.688512 0.842967 0.00000000 :BAN00040: 40 0.754835 0.907339 0.00000000 :BAN00041: 41 0.839299 0.960765 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60030 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071750 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1985 0.3782 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.226284 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.038196 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1788 0.0268 2.1246 4.3083 0.0000 1.2790 1.2629 1.1812 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2813 0.3693 0.3151 6.1025 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.041835 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802594 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589310.0168 0.0102 0.5301 1.0592 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5716 0.3161 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.332186 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430737123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218384232 = 26.1854007954 sum_i Sigma_oo(i)*n(i)/2= 81.9914067152 *n/2= 82.0280059104 :EORB -0.707001408388 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326005143 Ry :2S 001: 2S -431.308791167 Ry :2PP001: 2P* -406.201425756 Ry :2P 001: 2P -378.143504861 Ry :3S 001: 3S -90.233176791 Ry :3PP001: 3P* -79.700323176 Ry :3P 001: 3P -74.276894827 Ry :3DD001: 3D* -55.807499779 Ry :3D 001: 3D -54.651492520 Ry :4S 001: 4S -16.878453068 Ry :4PP001: 4P* -13.050361645 Ry :4P 001: 4P -11.920206327 Ry :4DD001: 4D* -5.670467579 Ry :4D 001: 4D -5.478401216 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280487411 Ry :2S 002: 2S -59.205150411 Ry :2PP002: 2P* -50.907313120 Ry :2P 002: 2P -49.989894602 Ry :3S 002: 3S -5.873962491 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.527 0.000 0.000 -454.527 :1S 003: 1S -860.107084717 Ry :2S 003: 2S -108.239751431 Ry :2PP003: 2P* -96.596279833 Ry :2P 003: 2P -93.908998345 Ry :3S 003: 3S -12.996952260 Ry :3PP003: 3P* -9.085924152 Ry :3P 003: 3P -8.716883227 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896447 0.000000 485343.551797 485746.448244 :RTO002: 2 6.068779 0.000000 15302.945517 15309.014296 :RTO003: 3 40.992636 0.000000 36570.166859 36611.159495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2466204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693554 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0373104 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8017856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553724 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347307 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019873 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008626 :DIS : CHARGE DISTANCE ( 0.0019873 for atom 2 spin 1) 0.0012037 :BIG check (qbig,qrms,qtot) 0.662D-03 0.974D-03 0.120D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0001832 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005423 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 1.0192 Expected 0.0129 Next 0.0126 All 1.0139 :INFO : Bounds 0.487D-01 0.200D+00 0.793D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.109 RED 1.019 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.487D-01 0.126D-01 :DIRP : |BROYD|= 0.720D-05 |PRATT|= 0.193D-03 ANGLE= 59.6 DEGREES :DIRB : |BROYD|= 0.178D-04 |PRATT|= 0.122D-02 ANGLE= 58.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553728 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992181 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.524 0.000 0.000 122.524 partial forces TOTAL FORCE 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 0.000 122.524 partial forces TOTAL FORCE WITH 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 122.524000000 partial forces ------- Ba122.scf0 -------- --------- :ITE798:798. 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 = 0.17805E+00 :EFG001: EFG = -8.27544 *10**21 V / m**2 V20 TOT/SRF= -7.16674 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13772 0.00000 0.00000 4.13772 0.00000 0.00000 0.00000 4.13772 0.00000 0.00000 4.13772 0.00000 0.00000 0.00000 -8.27544 0.00000 0.00000 -8.27544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.97571 *10**21 V / m**2 V20 TOT/SRF= 0.84499 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48786 0.00000 0.00000 -0.48786 0.00000 0.00000 0.00000 -0.48786 0.00000 0.00000 -0.48786 0.00000 0.00000 0.00000 0.97571 0.00000 0.00000 0.97571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34264 *10**21 V / m**2 V20 TOT/SRF= -0.29674 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17132 0.00000 0.00000 0.17132 0.00000 0.00000 0.00000 0.17132 0.00000 0.00000 0.17132 0.00000 0.00000 0.00000 -0.34264 0.00000 0.00000 -0.34264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.064 0.000 0.000 577.064 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119135E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035091E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035091E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851293E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851293E-03 :DEN : DENSITY INTEGRALS = -12241.305887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51975 -0.77969 -0.74006 v5,v5c,v5x -1.51975 -0.77969 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07956 -0.76240 v5,v5c,v5x -1.84196 -1.07956 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848790 -3.3848790 -3.3798762 -3.3798762 -3.3764373 :EIG00006: -3.3753553 -2.0032665 -2.0032456 -2.0032456 -2.0032356 :EIG00011: -2.0032356 -2.0032038 -2.0023728 -2.0023040 -2.0022459 :EIG00016: -2.0021566 -1.4608712 -0.4018098 -0.3578111 -0.3578111 :EIG00021: -0.3150806 -0.1766576 0.1965361 0.2981053 0.3116275 :EIG00026: 0.3116275 0.3517344 0.3780784 0.3780784 0.4542761 :EIG00031: 0.4582421 0.4969408 0.5174932 0.5174932 0.5408595 :EIG00036: 0.6199758 0.7191371 0.7257663 0.7257663 0.7897382 :EIG00041: 0.8522396 0.8796350 0.9021480 0.9596006 0.9596006 :EIG00046: 0.9783743 1.1288526 1.1331395 1.1331395 1.1676250 :EIG00051: 1.1895444 1.1951694 1.1959606 1.1959606 1.2329211 :EIG00056: 1.2329211 1.2871152 1.4078264 1.4078264 1.4771327 :EIG00061: 1.5350559 1.5642203 1.5782923 1.5904283 1.5904283 :EIG00066: 1.6492799 1.8968970 1.9006780 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303363 0.344903 2.00000000 :BAN00027: 27 0.318662 0.361770 2.00000000 :BAN00028: 28 0.334960 0.394221 2.00000000 :BAN00029: 29 0.367783 0.420075 2.00000000 :BAN00030: 30 0.402482 0.457464 2.00000000 :BAN00031: 31 0.411833 0.497035 2.00000000 :BAN00032: 32 0.425851 0.502794 2.00000000 :BAN00033: 33 0.449751 0.531458 1.94063978 :BAN00034: 34 0.462333 0.532206 1.86421691 :BAN00035: 35 0.479233 0.606018 0.12716886 :BAN00036: 36 0.486103 0.632982 0.06797445 :BAN00037: 37 0.561236 0.719137 0.00000000 :BAN00038: 38 0.568569 0.725766 0.00000000 :BAN00039: 39 0.688512 0.842967 0.00000000 :BAN00040: 40 0.754836 0.907340 0.00000000 :BAN00041: 41 0.839300 0.960766 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60030 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071749 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1985 0.3782 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.226294 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.038196 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1788 0.0268 2.1246 4.3083 0.0000 1.2790 1.2629 1.1812 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2813 0.3693 0.3151 6.1025 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.041931 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802595 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589310.0168 0.0102 0.5301 1.0592 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5716 0.3161 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.332189 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430755200 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218384232 = 26.1854007954 sum_i Sigma_oo(i)*n(i)/2= 81.9914067152 *n/2= 82.0280059104 :EORB -0.707001408388 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326003129 Ry :2S 001: 2S -431.308789283 Ry :2PP001: 2P* -406.201423841 Ry :2P 001: 2P -378.143502956 Ry :3S 001: 3S -90.233175185 Ry :3PP001: 3P* -79.700321556 Ry :3P 001: 3P -74.276893222 Ry :3DD001: 3D* -55.807498135 Ry :3D 001: 3D -54.651490881 Ry :4S 001: 4S -16.878451816 Ry :4PP001: 4P* -13.050360408 Ry :4P 001: 4P -11.920205108 Ry :4DD001: 4D* -5.670466400 Ry :4D 001: 4D -5.478400044 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280486973 Ry :2S 002: 2S -59.205150049 Ry :2PP002: 2P* -50.907312744 Ry :2P 002: 2P -49.989894228 Ry :3S 002: 3S -5.873962399 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.536 0.000 0.000 -454.536 :1S 003: 1S -860.107086684 Ry :2S 003: 2S -108.239753166 Ry :2PP003: 2P* -96.596281612 Ry :2P 003: 2P -93.909000118 Ry :3S 003: 3S -12.996953388 Ry :3PP003: 3P* -9.085925272 Ry :3P 003: 3P -8.716884334 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896392 0.000000 485343.551721 485746.448112 :RTO002: 2 6.068780 0.000000 15302.945509 15309.014289 :RTO003: 3 40.992650 0.000000 36570.166870 36611.159519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2466197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0373100 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8017869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553728 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019864 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008611 :DIS : CHARGE DISTANCE ( 0.0019864 for atom 2 spin 1) 0.0012030 :BIG check (qbig,qrms,qtot) 0.662D-03 0.974D-03 0.120D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0001829 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005419 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 0.9990 Expected 0.0126 Next 0.0129 All 0.9993 :INFO : Bounds 0.488D-01 0.200D+00 0.776D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.177 RED 0.999 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.488D-01 0.129D-01 :DIRP : |BROYD|= 0.103D-04 |PRATT|= 0.196D-03 ANGLE= 82.6 DEGREES :DIRB : |BROYD|= 0.177D-04 |PRATT|= 0.122D-02 ANGLE= 76.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553725 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992181 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.528 0.000 0.000 122.528 partial forces TOTAL FORCE 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 0.000 122.528 partial forces TOTAL FORCE WITH 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 122.528000000 partial forces ------- Ba122.scf0 -------- --------- :ITE799:799. 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 = 0.17805E+00 :EFG001: EFG = -8.27530 *10**21 V / m**2 V20 TOT/SRF= -7.16662 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13765 0.00000 0.00000 4.13765 0.00000 0.00000 0.00000 4.13765 0.00000 0.00000 4.13765 0.00000 0.00000 0.00000 -8.27530 0.00000 0.00000 -8.27530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.97534 *10**21 V / m**2 V20 TOT/SRF= 0.84467 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48767 0.00000 0.00000 -0.48767 0.00000 0.00000 0.00000 -0.48767 0.00000 0.00000 -0.48767 0.00000 0.00000 0.00000 0.97534 0.00000 0.00000 0.97534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34265 *10**21 V / m**2 V20 TOT/SRF= -0.29674 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17132 0.00000 0.00000 0.17132 0.00000 0.00000 0.00000 0.17132 0.00000 0.00000 0.17132 0.00000 0.00000 0.00000 -0.34265 0.00000 0.00000 -0.34265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.073 0.000 0.000 577.073 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119131E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035092E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851303E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851303E-03 :DEN : DENSITY INTEGRALS = -12241.305883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51975 -0.77969 -0.74006 v5,v5c,v5x -1.51975 -0.77969 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07956 -0.76240 v5,v5c,v5x -1.84196 -1.07956 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848790 -3.3848790 -3.3798761 -3.3798761 -3.3764374 :EIG00006: -3.3753554 -2.0032667 -2.0032458 -2.0032458 -2.0032358 :EIG00011: -2.0032358 -2.0032040 -2.0023730 -2.0023042 -2.0022461 :EIG00016: -2.0021568 -1.4608711 -0.4018098 -0.3578111 -0.3578111 :EIG00021: -0.3150806 -0.1766577 0.1965361 0.2981053 0.3116275 :EIG00026: 0.3116275 0.3517345 0.3780784 0.3780784 0.4542760 :EIG00031: 0.4582421 0.4969409 0.5174932 0.5174932 0.5408596 :EIG00036: 0.6199758 0.7191371 0.7257663 0.7257663 0.7897382 :EIG00041: 0.8522396 0.8796350 0.9021481 0.9596007 0.9596007 :EIG00046: 0.9783744 1.1288526 1.1331396 1.1331396 1.1676252 :EIG00051: 1.1895445 1.1951696 1.1959607 1.1959607 1.2329212 :EIG00056: 1.2329212 1.2871152 1.4078265 1.4078265 1.4771326 :EIG00061: 1.5350559 1.5642204 1.5782923 1.5904283 1.5904283 :EIG00066: 1.6492800 1.8968971 1.9006781 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303363 0.344903 2.00000000 :BAN00027: 27 0.318662 0.361770 2.00000000 :BAN00028: 28 0.334960 0.394221 2.00000000 :BAN00029: 29 0.367783 0.420075 2.00000000 :BAN00030: 30 0.402482 0.457464 2.00000000 :BAN00031: 31 0.411833 0.497036 2.00000000 :BAN00032: 32 0.425851 0.502794 2.00000000 :BAN00033: 33 0.449751 0.531458 1.94063974 :BAN00034: 34 0.462333 0.532206 1.86421710 :BAN00035: 35 0.479233 0.606018 0.12716879 :BAN00036: 36 0.486103 0.632982 0.06797437 :BAN00037: 37 0.561236 0.719137 0.00000000 :BAN00038: 38 0.568569 0.725766 0.00000000 :BAN00039: 39 0.688512 0.842968 0.00000000 :BAN00040: 40 0.754836 0.907340 0.00000000 :BAN00041: 41 0.839300 0.960766 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60030 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071749 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1985 0.3782 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.226257 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.038199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1788 0.0268 2.1246 4.3083 0.0000 1.2790 1.2629 1.1812 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2813 0.3693 0.3151 6.1025 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.041892 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802596 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589310.0168 0.0102 0.5301 1.0592 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5716 0.3161 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.332211 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000002 :SUM : SUM OF EIGENVALUES = -77.430753618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218384232 = 26.1854007954 sum_i Sigma_oo(i)*n(i)/2= 81.9914067152 *n/2= 82.0280059104 :EORB -0.707001408388 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326002211 Ry :2S 001: 2S -431.308788488 Ry :2PP001: 2P* -406.201423021 Ry :2P 001: 2P -378.143502144 Ry :3S 001: 3S -90.233174620 Ry :3PP001: 3P* -79.700320980 Ry :3P 001: 3P -74.276892657 Ry :3DD001: 3D* -55.807497539 Ry :3D 001: 3D -54.651490289 Ry :4S 001: 4S -16.878451511 Ry :4PP001: 4P* -13.050360113 Ry :4P 001: 4P -11.920204826 Ry :4DD001: 4D* -5.670466145 Ry :4D 001: 4D -5.478399793 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280487927 Ry :2S 002: 2S -59.205150562 Ry :2PP002: 2P* -50.907313318 Ry :2P 002: 2P -49.989894796 Ry :3S 002: 3S -5.873962371 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.542 0.000 0.000 -454.542 :1S 003: 1S -860.107087079 Ry :2S 003: 2S -108.239753552 Ry :2PP003: 2P* -96.596282004 Ry :2P 003: 2P -93.909000509 Ry :3S 003: 3S -12.996953596 Ry :3PP003: 3P* -9.085925479 Ry :3P 003: 3P -8.716884538 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896388 0.000000 485343.551660 485746.448049 :RTO002: 2 6.068780 0.000000 15302.945519 15309.014299 :RTO003: 3 40.992654 0.000000 36570.166891 36611.159544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2466212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0373131 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8017875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99418 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553725 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003193 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008604 :DIS : CHARGE DISTANCE ( 0.0019883 for atom 2 spin 1) 0.0012034 :BIG check (qbig,qrms,qtot) 0.663D-03 0.974D-03 0.120D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0001830 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005422 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 1.0005 Expected 0.0129 Next 0.0126 All 1.0005 :INFO : Bounds 0.488D-01 0.200D+00 0.796D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.251 RED 1.001 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.488D-01 0.126D-01 :DIRP : |BROYD|= 0.727D-05 |PRATT|= 0.199D-03 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.177D-04 |PRATT|= 0.122D-02 ANGLE= 123.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553739 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347304 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992176 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.531 0.000 0.000 122.531 partial forces TOTAL FORCE 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 0.000 122.531 partial forces TOTAL FORCE WITH 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 122.531000000 partial forces ------- Ba122.scf0 -------- --------- :ITE800:800. 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 = 0.17805E+00 :EFG001: EFG = -8.27525 *10**21 V / m**2 V20 TOT/SRF= -7.16658 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13762 0.00000 0.00000 4.13762 0.00000 0.00000 0.00000 4.13762 0.00000 0.00000 4.13762 0.00000 0.00000 0.00000 -8.27525 0.00000 0.00000 -8.27525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.97555 *10**21 V / m**2 V20 TOT/SRF= 0.84485 -0.03029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48777 0.00000 0.00000 -0.48777 0.00000 0.00000 0.00000 -0.48777 0.00000 0.00000 -0.48777 0.00000 0.00000 0.00000 0.97555 0.00000 0.00000 0.97555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34258 *10**21 V / m**2 V20 TOT/SRF= -0.29668 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17129 0.00000 0.00000 0.17129 0.00000 0.00000 0.00000 0.17129 0.00000 0.00000 0.17129 0.00000 0.00000 0.00000 -0.34258 0.00000 0.00000 -0.34258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.076 0.000 0.000 577.076 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119128E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035060E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851295E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851295E-03 :DEN : DENSITY INTEGRALS = -12241.305854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51975 -0.77969 -0.74006 v5,v5c,v5x -1.51975 -0.77969 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07956 -0.76240 v5,v5c,v5x -1.84196 -1.07956 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848799 -3.3848799 -3.3798770 -3.3798770 -3.3764382 :EIG00006: -3.3753562 -2.0032668 -2.0032459 -2.0032459 -2.0032359 :EIG00011: -2.0032359 -2.0032041 -2.0023731 -2.0023043 -2.0022462 :EIG00016: -2.0021569 -1.4608707 -0.4018095 -0.3578106 -0.3578106 :EIG00021: -0.3150808 -0.1766578 0.1965360 0.2981048 0.3116270 :EIG00026: 0.3116270 0.3517337 0.3780780 0.3780780 0.4542756 :EIG00031: 0.4582414 0.4969400 0.5174926 0.5174926 0.5408587 :EIG00036: 0.6199762 0.7191369 0.7257661 0.7257661 0.7897382 :EIG00041: 0.8522398 0.8796348 0.9021476 0.9596008 0.9596008 :EIG00046: 0.9783748 1.1288525 1.1331399 1.1331399 1.1676256 :EIG00051: 1.1895447 1.1951699 1.1959609 1.1959609 1.2329211 :EIG00056: 1.2329211 1.2871153 1.4078265 1.4078265 1.4771325 :EIG00061: 1.5350560 1.5642203 1.5782920 1.5904284 1.5904284 :EIG00066: 1.6492801 1.8968969 1.9006779 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303363 0.344903 2.00000000 :BAN00027: 27 0.318662 0.361770 2.00000000 :BAN00028: 28 0.334960 0.394220 2.00000000 :BAN00029: 29 0.367783 0.420074 2.00000000 :BAN00030: 30 0.402481 0.457464 2.00000000 :BAN00031: 31 0.411832 0.497035 2.00000000 :BAN00032: 32 0.425851 0.502794 2.00000000 :BAN00033: 33 0.449751 0.531458 1.94064052 :BAN00034: 34 0.462332 0.532206 1.86421695 :BAN00035: 35 0.479232 0.606018 0.12716858 :BAN00036: 36 0.486102 0.632982 0.06797394 :BAN00037: 37 0.561236 0.719137 0.00000000 :BAN00038: 38 0.568569 0.725766 0.00000000 :BAN00039: 39 0.688512 0.842967 0.00000000 :BAN00040: 40 0.754836 0.907340 0.00000000 :BAN00041: 41 0.839300 0.960766 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60030 :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: 1.8866 4.9557 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1985 0.3782 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.226267 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.038202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1788 0.0268 2.1246 4.3083 0.0000 1.2790 1.2629 1.1812 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2813 0.3693 0.3151 6.1025 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.041896 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802594 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589310.0168 0.0102 0.5301 1.0592 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5716 0.3161 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.332188 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430781117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218384232 = 26.1854007954 sum_i Sigma_oo(i)*n(i)/2= 81.9914067152 *n/2= 82.0280059104 :EORB -0.707001408388 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326002169 Ry :2S 001: 2S -431.308788390 Ry :2PP001: 2P* -406.201422936 Ry :2P 001: 2P -378.143502055 Ry :3S 001: 3S -90.233174406 Ry :3PP001: 3P* -79.700320772 Ry :3P 001: 3P -74.276892444 Ry :3DD001: 3D* -55.807497341 Ry :3D 001: 3D -54.651490089 Ry :4S 001: 4S -16.878451168 Ry :4PP001: 4P* -13.050359765 Ry :4P 001: 4P -11.920204472 Ry :4DD001: 4D* -5.670465779 Ry :4D 001: 4D -5.478399425 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280488237 Ry :2S 002: 2S -59.205151178 Ry :2PP002: 2P* -50.907313893 Ry :2P 002: 2P -49.989895375 Ry :3S 002: 3S -5.873963262 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.542 0.000 0.000 -454.542 :1S 003: 1S -860.107087249 Ry :2S 003: 2S -108.239753688 Ry :2PP003: 2P* -96.596282144 Ry :2P 003: 2P -93.909000649 Ry :3S 003: 3S -12.996953712 Ry :3PP003: 3P* -9.085925594 Ry :3P 003: 3P -8.716884652 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896353 0.000000 485343.551690 485746.448044 :RTO002: 2 6.068783 0.000000 15302.945516 15309.014299 :RTO003: 3 40.992653 0.000000 36570.166885 36611.159538 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2466120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693524 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0373159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8017858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553739 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347304 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019913 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008621 :DIS : CHARGE DISTANCE ( 0.0019913 for atom 2 spin 1) 0.0012056 :BIG check (qbig,qrms,qtot) 0.664D-03 0.976D-03 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0001831 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005429 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 1.0009 Expected 0.0126 Next 0.0093 All 1.0012 :INFO : Bounds 0.487D-01 0.200D+00 0.107D+02 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.329 RED 1.001 PRED 0.013 NEXT 0.009 :INFO : DMIXM and Projections 0.487D-01 0.934D-02 :DIRP : |BROYD|= 0.678D-04 |PRATT|= 0.203D-03 ANGLE= 120.9 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.122D-02 ANGLE= 124.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553878 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697391 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347227 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992182 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.534 0.000 0.000 122.534 partial forces TOTAL FORCE 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 0.000 122.534 partial forces TOTAL FORCE WITH 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 122.534000000 partial forces ------- Ba122.scf0 -------- --------- :ITE801:801. 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 = 0.17805E+00 :EFG001: EFG = -8.27498 *10**21 V / m**2 V20 TOT/SRF= -7.16634 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13749 0.00000 0.00000 4.13749 0.00000 0.00000 0.00000 4.13749 0.00000 0.00000 4.13749 0.00000 0.00000 0.00000 -8.27498 0.00000 0.00000 -8.27498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.97747 *10**21 V / m**2 V20 TOT/SRF= 0.84652 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48874 0.00000 0.00000 -0.48874 0.00000 0.00000 0.00000 -0.48874 0.00000 0.00000 -0.48874 0.00000 0.00000 0.00000 0.97747 0.00000 0.00000 0.97747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34211 *10**21 V / m**2 V20 TOT/SRF= -0.29628 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17106 0.00000 0.00000 0.17106 0.00000 0.00000 0.00000 0.17106 0.00000 0.00000 0.17106 0.00000 0.00000 0.00000 -0.34211 0.00000 0.00000 -0.34211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.083 0.000 0.000 577.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119129E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851196E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851196E-03 :DEN : DENSITY INTEGRALS = -12241.305646 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51975 -0.77968 -0.74006 v5,v5c,v5x -1.51975 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84197 -1.07956 -0.76240 v5,v5c,v5x -1.84197 -1.07956 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848862 -3.3848862 -3.3798834 -3.3798834 -3.3764437 :EIG00006: -3.3753617 -2.0032669 -2.0032459 -2.0032459 -2.0032359 :EIG00011: -2.0032359 -2.0032043 -2.0023733 -2.0023042 -2.0022464 :EIG00016: -2.0021568 -1.4608684 -0.4018082 -0.3578081 -0.3578081 :EIG00021: -0.3150816 -0.1766581 0.1965354 0.2981015 0.3116235 :EIG00026: 0.3116235 0.3517281 0.3780756 0.3780756 0.4542726 :EIG00031: 0.4582371 0.4969340 0.5174887 0.5174887 0.5408526 :EIG00036: 0.6199787 0.7191363 0.7257644 0.7257644 0.7897380 :EIG00041: 0.8522405 0.8796334 0.9021450 0.9596013 0.9596013 :EIG00046: 0.9783774 1.1288521 1.1331420 1.1331420 1.1676275 :EIG00051: 1.1895455 1.1951715 1.1959622 1.1959622 1.2329206 :EIG00056: 1.2329206 1.2871162 1.4078266 1.4078266 1.4771323 :EIG00061: 1.5350561 1.5642201 1.5782900 1.5904289 1.5904289 :EIG00066: 1.6492807 1.8968959 1.9006766 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303359 0.344902 2.00000000 :BAN00027: 27 0.318659 0.361767 2.00000000 :BAN00028: 28 0.334956 0.394216 2.00000000 :BAN00029: 29 0.367780 0.420069 2.00000000 :BAN00030: 30 0.402477 0.457459 2.00000000 :BAN00031: 31 0.411828 0.497029 2.00000000 :BAN00032: 32 0.425847 0.502793 2.00000000 :BAN00033: 33 0.449746 0.531454 1.94064591 :BAN00034: 34 0.462328 0.532202 1.86421542 :BAN00035: 35 0.479226 0.606017 0.12716727 :BAN00036: 36 0.486098 0.632981 0.06797097 :BAN00037: 37 0.561231 0.719136 0.00000000 :BAN00038: 38 0.568563 0.725764 0.00000000 :BAN00039: 39 0.688514 0.842966 0.00000000 :BAN00040: 40 0.754837 0.907342 0.00000000 :BAN00041: 41 0.839301 0.960767 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60029 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071737 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1985 0.3782 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.226331 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.038245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1789 0.0268 2.1246 4.3083 0.0000 1.2790 1.2630 1.1812 2.4557 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2813 0.3693 0.3151 6.1025 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.042003 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802583 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589310.0168 0.0102 0.5301 1.0592 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5716 0.3161 0.0572 0.4208 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.332018 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430922276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218384232 = 26.1854007954 sum_i Sigma_oo(i)*n(i)/2= 81.9914067152 *n/2= 82.0280059104 :EORB -0.707001408388 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326004145 Ry :2S 001: 2S -431.308789799 Ry :2PP001: 2P* -406.201424470 Ry :2P 001: 2P -378.143503547 Ry :3S 001: 3S -90.233174669 Ry :3PP001: 3P* -79.700321090 Ry :3P 001: 3P -74.276892704 Ry :3DD001: 3D* -55.807497758 Ry :3D 001: 3D -54.651490486 Ry :4S 001: 4S -16.878450093 Ry :4PP001: 4P* -13.050358636 Ry :4P 001: 4P -11.920203273 Ry :4DD001: 4D* -5.670464439 Ry :4D 001: 4D -5.478398063 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280488713 Ry :2S 002: 2S -59.205154564 Ry :2PP002: 2P* -50.907316890 Ry :2P 002: 2P -49.989898407 Ry :3S 002: 3S -5.873969400 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.533 0.000 0.000 -454.533 :1S 003: 1S -860.107087411 Ry :2S 003: 2S -108.239753653 Ry :2PP003: 2P* -96.596282129 Ry :2P 003: 2P -93.909000631 Ry :3S 003: 3S -12.996953787 Ry :3PP003: 3P* -9.085925666 Ry :3P 003: 3P -8.716884726 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896186 0.000000 485343.551996 485746.448182 :RTO002: 2 6.068807 0.000000 15302.945481 15309.014288 :RTO003: 3 40.992646 0.000000 36570.166831 36611.159477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2465576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0373594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8017745 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553878 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697391 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347227 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020319 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008733 :DIS : CHARGE DISTANCE ( 0.0020319 for atom 2 spin 1) 0.0012283 :BIG check (qbig,qrms,qtot) 0.677D-03 0.995D-03 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66600 DISTAN 0.0001856 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005513 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 1.0147 Expected 0.0093 Next 0.0091 All 1.0155 :INFO : Bounds 0.480D-01 0.200D+00 0.109D+02 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.413 RED 1.015 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.480D-01 0.915D-02 :DIRP : |BROYD|= 0.173D-04 |PRATT|= 0.206D-03 ANGLE= 98.5 DEGREES :DIRB : |BROYD|= 0.273D-04 |PRATT|= 0.122D-02 ANGLE= 87.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697396 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992193 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.550 0.000 0.000 122.550 partial forces TOTAL FORCE 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 0.000 122.550 partial forces TOTAL FORCE WITH 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 122.550000000 partial forces ------- Ba122.scf0 -------- --------- :ITE802:802. 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 = 0.17805E+00 :EFG001: EFG = -8.27508 *10**21 V / m**2 V20 TOT/SRF= -7.16643 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13754 0.00000 0.00000 4.13754 0.00000 0.00000 0.00000 4.13754 0.00000 0.00000 4.13754 0.00000 0.00000 0.00000 -8.27508 0.00000 0.00000 -8.27508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.97805 *10**21 V / m**2 V20 TOT/SRF= 0.84701 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48902 0.00000 0.00000 -0.48902 0.00000 0.00000 0.00000 -0.48902 0.00000 0.00000 -0.48902 0.00000 0.00000 0.00000 0.97805 0.00000 0.00000 0.97805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34193 *10**21 V / m**2 V20 TOT/SRF= -0.29612 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17097 0.00000 0.00000 0.17097 0.00000 0.00000 0.00000 0.17097 0.00000 0.00000 0.17097 0.00000 0.00000 0.00000 -0.34193 0.00000 0.00000 -0.34193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.060 0.000 0.000 577.060 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119128E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034770E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034770E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851208E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851208E-03 :DEN : DENSITY INTEGRALS = -12241.305692 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51975 -0.77968 -0.74006 v5,v5c,v5x -1.51975 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07956 -0.76240 v5,v5c,v5x -1.84196 -1.07956 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848856 -3.3848856 -3.3798828 -3.3798828 -3.3764431 :EIG00006: -3.3753611 -2.0032664 -2.0032454 -2.0032454 -2.0032354 :EIG00011: -2.0032354 -2.0032038 -2.0023728 -2.0023037 -2.0022459 :EIG00016: -2.0021563 -1.4608687 -0.4018084 -0.3578082 -0.3578082 :EIG00021: -0.3150814 -0.1766580 0.1965354 0.2981018 0.3116238 :EIG00026: 0.3116238 0.3517285 0.3780758 0.3780758 0.4542729 :EIG00031: 0.4582375 0.4969345 0.5174891 0.5174891 0.5408531 :EIG00036: 0.6199786 0.7191364 0.7257646 0.7257646 0.7897381 :EIG00041: 0.8522404 0.8796335 0.9021453 0.9596012 0.9596012 :EIG00046: 0.9783772 1.1288521 1.1331418 1.1331418 1.1676272 :EIG00051: 1.1895453 1.1951711 1.1959619 1.1959619 1.2329206 :EIG00056: 1.2329206 1.2871161 1.4078265 1.4078265 1.4771325 :EIG00061: 1.5350560 1.5642201 1.5782903 1.5904288 1.5904288 :EIG00066: 1.6492806 1.8968958 1.9006765 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303360 0.344902 2.00000000 :BAN00027: 27 0.318659 0.361767 2.00000000 :BAN00028: 28 0.334957 0.394216 2.00000000 :BAN00029: 29 0.367780 0.420069 2.00000000 :BAN00030: 30 0.402478 0.457460 2.00000000 :BAN00031: 31 0.411828 0.497029 2.00000000 :BAN00032: 32 0.425847 0.502793 2.00000000 :BAN00033: 33 0.449746 0.531454 1.94064486 :BAN00034: 34 0.462328 0.532202 1.86421408 :BAN00035: 35 0.479227 0.606017 0.12716659 :BAN00036: 36 0.486098 0.632981 0.06797061 :BAN00037: 37 0.561231 0.719136 0.00000000 :BAN00038: 38 0.568564 0.725765 0.00000000 :BAN00039: 39 0.688514 0.842966 0.00000000 :BAN00040: 40 0.754837 0.907341 0.00000000 :BAN00041: 41 0.839301 0.960767 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60029 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1985 0.3782 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.226377 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.038242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1789 0.0268 2.1246 4.3083 0.0000 1.2790 1.2630 1.1812 2.4557 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2813 0.3693 0.3151 6.1025 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.042009 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802583 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589310.0168 0.0102 0.5301 1.0592 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5716 0.3161 0.0572 0.4208 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.332008 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430898869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218384232 = 26.1854007954 sum_i Sigma_oo(i)*n(i)/2= 81.9914067152 *n/2= 82.0280059104 :EORB -0.707001408388 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326005698 Ry :2S 001: 2S -431.308791164 Ry :2PP001: 2P* -406.201425874 Ry :2P 001: 2P -378.143504937 Ry :3S 001: 3S -90.233175685 Ry :3PP001: 3P* -79.700322123 Ry :3P 001: 3P -74.276893720 Ry :3DD001: 3D* -55.807498821 Ry :3D 001: 3D -54.651491542 Ry :4S 001: 4S -16.878450708 Ry :4PP001: 4P* -13.050359235 Ry :4P 001: 4P -11.920203852 Ry :4DD001: 4D* -5.670464974 Ry :4D 001: 4D -5.478398591 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280486318 Ry :2S 002: 2S -59.205152810 Ry :2PP002: 2P* -50.907315042 Ry :2P 002: 2P -49.989896568 Ry :3S 002: 3S -5.873968775 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.519 0.000 0.000 -454.519 :1S 003: 1S -860.107086514 Ry :2S 003: 2S -108.239752801 Ry :2PP003: 2P* -96.596281262 Ry :2P 003: 2P -93.908999767 Ry :3S 003: 3S -12.996953268 Ry :3PP003: 3P* -9.085925149 Ry :3P 003: 3P -8.716884215 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896212 0.000000 485343.552089 485746.448301 :RTO002: 2 6.068807 0.000000 15302.945459 15309.014266 :RTO003: 3 40.992640 0.000000 36570.166803 36611.159443 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2465627 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0373560 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8017748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697396 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008734 :DIS : CHARGE DISTANCE ( 0.0020291 for atom 2 spin 1) 0.0012273 :BIG check (qbig,qrms,qtot) 0.676D-03 0.993D-03 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66600 DISTAN 0.0001857 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005507 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.9996 Expected 0.0091 Next 0.0085 All 0.9989 :INFO : Bounds 0.480D-01 0.200D+00 0.117D+02 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.501 RED 1.000 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.480D-01 0.854D-02 :DIRP : |BROYD|= 0.236D-04 |PRATT|= 0.211D-03 ANGLE= 124.9 DEGREES :DIRB : |BROYD|= 0.809D-04 |PRATT|= 0.122D-02 ANGLE= 125.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697391 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347216 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992191 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.541 0.000 0.000 122.541 partial forces TOTAL FORCE 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 0.000 122.541 partial forces TOTAL FORCE WITH 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 122.541000000 partial forces ------- Ba122.scf0 -------- --------- :ITE803:803. 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 = 0.17805E+00 :EFG001: EFG = -8.27493 *10**21 V / m**2 V20 TOT/SRF= -7.16630 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13747 0.00000 0.00000 4.13747 0.00000 0.00000 0.00000 4.13747 0.00000 0.00000 4.13747 0.00000 0.00000 0.00000 -8.27493 0.00000 0.00000 -8.27493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 0.97798 *10**21 V / m**2 V20 TOT/SRF= 0.84696 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48899 0.00000 0.00000 -0.48899 0.00000 0.00000 0.00000 -0.48899 0.00000 0.00000 -0.48899 0.00000 0.00000 0.00000 0.97798 0.00000 0.00000 0.97798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.34206 *10**21 V / m**2 V20 TOT/SRF= -0.29623 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17103 0.00000 0.00000 0.17103 0.00000 0.00000 0.00000 0.17103 0.00000 0.00000 0.17103 0.00000 0.00000 0.00000 -0.34206 0.00000 0.00000 -0.34206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.083 0.000 0.000 577.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119148E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119148E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034665E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851139E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851139E-03 :DEN : DENSITY INTEGRALS = -12241.305685 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51975 -0.77968 -0.74006 v5,v5c,v5x -1.51975 -0.77968 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07956 -0.76240 v5,v5c,v5x -1.84196 -1.07956 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848866 -3.3848866 -3.3798837 -3.3798837 -3.3764438 :EIG00006: -3.3753618 -2.0032659 -2.0032448 -2.0032448 -2.0032348 :EIG00011: -2.0032348 -2.0032032 -2.0023722 -2.0023031 -2.0022453 :EIG00016: -2.0021557 -1.4608689 -0.4018086 -0.3578084 -0.3578084 :EIG00021: -0.3150815 -0.1766580 0.1965354 0.2981013 0.3116233 :EIG00026: 0.3116233 0.3517276 0.3780755 0.3780755 0.4542725 :EIG00031: 0.4582369 0.4969335 0.5174885 0.5174885 0.5408522 :EIG00036: 0.6199787 0.7191364 0.7257645 0.7257645 0.7897379 :EIG00041: 0.8522403 0.8796332 0.9021447 0.9596010 0.9596010 :EIG00046: 0.9783772 1.1288520 1.1331417 1.1331417 1.1676270 :EIG00051: 1.1895450 1.1951710 1.1959617 1.1959617 1.2329205 :EIG00056: 1.2329205 1.2871164 1.4078262 1.4078262 1.4771322 :EIG00061: 1.5350558 1.5642199 1.5782899 1.5904286 1.5904286 :EIG00066: 1.6492804 1.8968955 1.9006762 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303359 0.344902 2.00000000 :BAN00027: 27 0.318658 0.361767 2.00000000 :BAN00028: 28 0.334956 0.394215 2.00000000 :BAN00029: 29 0.367780 0.420068 2.00000000 :BAN00030: 30 0.402477 0.457459 2.00000000 :BAN00031: 31 0.411828 0.497028 2.00000000 :BAN00032: 32 0.425847 0.502793 2.00000000 :BAN00033: 33 0.449746 0.531454 1.94064703 :BAN00034: 34 0.462327 0.532202 1.86421582 :BAN00035: 35 0.479226 0.606017 0.12716804 :BAN00036: 36 0.486097 0.632981 0.06797143 :BAN00037: 37 0.561230 0.719136 0.00000000 :BAN00038: 38 0.568563 0.725764 0.00000000 :BAN00039: 39 0.688514 0.842966 0.00000000 :BAN00040: 40 0.754836 0.907341 0.00000000 :BAN00041: 41 0.839301 0.960766 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60029 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071737 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1985 0.3782 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.226321 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.038248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1789 0.0268 2.1246 4.3083 0.0000 1.2790 1.2630 1.1812 2.4557 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2813 0.3693 0.3151 6.1025 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.042064 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802580 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589310.0168 0.0102 0.5301 1.0592 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5716 0.3161 0.0572 0.4208 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.331970 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430911157 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218384232 = 26.1854007954 sum_i Sigma_oo(i)*n(i)/2= 81.9914067152 *n/2= 82.0280059104 :EORB -0.707001408388 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326005799 Ry :2S 001: 2S -431.308791312 Ry :2PP001: 2P* -406.201426014 Ry :2P 001: 2P -378.143505080 Ry :3S 001: 3S -90.233175887 Ry :3PP001: 3P* -79.700322322 Ry :3P 001: 3P -74.276893921 Ry :3DD001: 3D* -55.807499016 Ry :3D 001: 3D -54.651491739 Ry :4S 001: 4S -16.878450955 Ry :4PP001: 4P* -13.050359483 Ry :4P 001: 4P -11.920204100 Ry :4DD001: 4D* -5.670465225 Ry :4D 001: 4D -5.478398843 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280486560 Ry :2S 002: 2S -59.205153330 Ry :2PP002: 2P* -50.907315525 Ry :2P 002: 2P -49.989897054 Ry :3S 002: 3S -5.873969652 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.531 0.000 0.000 -454.531 :1S 003: 1S -860.107085678 Ry :2S 003: 2S -108.239752058 Ry :2PP003: 2P* -96.596280506 Ry :2P 003: 2P -93.908999012 Ry :3S 003: 3S -12.996952628 Ry :3PP003: 3P* -9.085924513 Ry :3P 003: 3P -8.716883582 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896208 0.000000 485343.552075 485746.448283 :RTO002: 2 6.068811 0.000000 15302.945451 15309.014262 :RTO003: 3 40.992627 0.000000 36570.166799 36611.159426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2465563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0373623 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8017721 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697391 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347216 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020345 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008769 :DIS : CHARGE DISTANCE ( 0.0020345 for atom 2 spin 1) 0.0012308 :BIG check (qbig,qrms,qtot) 0.678D-03 0.996D-03 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66599 DISTAN 0.0001865 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005527 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 1.0039 Expected 0.0085 Next 0.2269 All 1.0035 :INFO : Bounds 0.478D-01 0.200D+00 0.441D+00 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 5.080 RED 1.004 PRED 0.009 NEXT 0.227 :INFO : DMIXM and Projections 0.478D-01 0.227D+00 :DIRP : |BROYD|= 0.484D-02 |PRATT|= 0.238D-03 ANGLE= 47.3 DEGREES :DIRB : |BROYD|= 0.142D-01 |PRATT|= 0.123D-02 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552393 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697612 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992193 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.552 0.000 0.000 122.552 partial forces TOTAL FORCE 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 0.000 122.552 partial forces TOTAL FORCE WITH 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 122.552000000 partial forces ------- Ba122.scf0 -------- --------- :ITE804:804. 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 = 0.17800E+00 :EFG001: EFG = -8.34183 *10**21 V / m**2 V20 TOT/SRF= -7.22424 -0.04192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17092 0.00000 0.00000 4.17092 0.00000 0.00000 0.00000 4.17092 0.00000 0.00000 4.17092 0.00000 0.00000 0.00000 -8.34183 0.00000 0.00000 -8.34183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51056E+00 :EFG002: EFG = 0.97001 *10**21 V / m**2 V20 TOT/SRF= 0.84005 -0.02996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48500 0.00000 0.00000 -0.48500 0.00000 0.00000 0.00000 -0.48500 0.00000 0.00000 -0.48500 0.00000 0.00000 0.00000 0.97001 0.00000 0.00000 0.97001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.36498 *10**21 V / m**2 V20 TOT/SRF= -0.31608 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18249 0.00000 0.00000 0.18249 0.00000 0.00000 0.00000 0.18249 0.00000 0.00000 0.18249 0.00000 0.00000 0.00000 -0.36498 0.00000 0.00000 -0.36498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.145 0.000 0.000 573.145 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118371E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060034E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858904E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858904E-03 :DEN : DENSITY INTEGRALS = -12241.310204 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77993 -0.77993 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51993 -0.77993 -0.74000 v5,v5c,v5x -1.51993 -0.77993 -0.74000 :VZERY:v0,v0c,v0x -1.84202 -1.07965 -0.76237 v5,v5c,v5x -1.84202 -1.07965 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845876 -3.3845876 -3.3795844 -3.3795844 -3.3761566 :EIG00006: -3.3750744 -2.0033434 -2.0033188 -2.0033188 -2.0033088 :EIG00011: -2.0033088 -2.0032807 -2.0024486 -2.0023784 -2.0023217 :EIG00016: -2.0022309 -1.4609371 -0.4018448 -0.3578956 -0.3578956 :EIG00021: -0.3150258 -0.1766355 0.1965710 0.2982795 0.3118108 :EIG00026: 0.3118108 0.3520086 0.3782067 0.3782067 0.4544254 :EIG00031: 0.4584607 0.4972309 0.5177027 0.5177027 0.5411399 :EIG00036: 0.6198789 0.7191623 0.7258325 0.7258325 0.7897753 :EIG00041: 0.8522326 0.8797244 0.9023089 0.9596096 0.9596096 :EIG00046: 0.9782717 1.1289046 1.1330685 1.1330685 1.1675558 :EIG00051: 1.1895383 1.1951077 1.1959351 1.1959351 1.2329519 :EIG00056: 1.2329519 1.2870661 1.4078590 1.4078590 1.4772018 :EIG00061: 1.5350863 1.5642550 1.5784112 1.5904378 1.5904378 :EIG00066: 1.6492680 1.8969642 1.9007671 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303537 0.344952 2.00000000 :BAN00027: 27 0.318835 0.361894 2.00000000 :BAN00028: 28 0.335145 0.394455 2.00000000 :BAN00029: 29 0.367925 0.420343 2.00000000 :BAN00030: 30 0.402682 0.457694 2.00000000 :BAN00031: 31 0.412078 0.497326 2.00000000 :BAN00032: 32 0.426029 0.502832 2.00000000 :BAN00033: 33 0.449992 0.531664 1.94034421 :BAN00034: 34 0.462573 0.532412 1.86429983 :BAN00035: 35 0.479511 0.606062 0.12722595 :BAN00036: 36 0.486328 0.633031 0.06813000 :BAN00037: 37 0.561472 0.719162 0.00000000 :BAN00038: 38 0.568806 0.725833 0.00000000 :BAN00039: 39 0.688461 0.843042 0.00000000 :BAN00040: 40 0.754811 0.907283 0.00000000 :BAN00041: 41 0.839251 0.960750 0.00000000 Energy to separate low and high energystates: 0.12974 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00848 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072174 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1873 0.3113 0.1988 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.236771 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036103 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1768 0.0268 2.1246 4.3082 0.0000 1.2788 1.2624 1.1810 2.4546 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3153 6.1006 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.045302 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803278 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5304 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0176 -0.3578 9.9596 -2.0028 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5723 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.338930 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.424933501 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.218384232 = 26.1854007954 sum_i Sigma_oo(i)*n(i)/2= 81.9914067152 *n/2= 82.0280059104 :EORB -0.707001408388 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326062197 Ry :2S 001: 2S -431.308844899 Ry :2PP001: 2P* -406.201479740 Ry :2P 001: 2P -378.143558731 Ry :3S 001: 3S -90.233231912 Ry :3PP001: 3P* -79.700378253 Ry :3P 001: 3P -74.276949986 Ry :3DD001: 3D* -55.807554526 Ry :3D 001: 3D -54.651547300 Ry :4S 001: 4S -16.878512610 Ry :4PP001: 4P* -13.050421569 Ry :4P 001: 4P -11.920266689 Ry :4DD001: 4D* -5.670528584 Ry :4D 001: 4D -5.478462336 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280365603 Ry :2S 002: 2S -59.204958930 Ry :2PP002: 2P* -50.907131415 Ry :2P 002: 2P -49.989712018 Ry :3S 002: 3S -5.873673296 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.852 0.000 0.000 -452.852 :1S 003: 1S -860.107178306 Ry :2S 003: 2S -108.239835069 Ry :2PP003: 2P* -96.596364650 Ry :2P 003: 2P -93.909082971 Ry :3S 003: 3S -12.997031776 Ry :3PP003: 3P* -9.086003300 Ry :3P 003: 3P -8.716962210 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903898 0.000000 485343.551191 485746.455089 :RTO002: 2 6.067290 0.000000 15302.947095 15309.014385 :RTO003: 3 40.994477 0.000000 36570.166131 36611.160608 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490133 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697797 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352172 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024702 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552393 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697612 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002580 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000697 :DIS : CHARGE DISTANCE ( 0.0002580 for atom 2 spin 1) 0.0001523 :BIG check (qbig,qrms,qtot) 0.860D-04 0.124D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66675 DISTAN 0.0001062 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001208 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 0.4310 Expected 0.2269 Next 0.9510 All 0.2378 :INFO : Bounds 0.957D-01 0.200D+00 0.105D+00 0.957D-01 :DIRM : MEMORY 8/8 RESCALE 4.678 RED 0.431 PRED 0.227 NEXT 0.951 :INFO : DMIXM and Projections 0.957D-01 0.951D+00 :DIRP : |BROYD|= 0.261D-03 |PRATT|= 0.250D-03 ANGLE= 71.0 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.583D-03 ANGLE= 60.3 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552030 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350108 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.991720 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 120.293 0.000 0.000 120.293 partial forces TOTAL FORCE 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 0.000 120.293 partial forces TOTAL FORCE WITH 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 120.293000000 partial forces ------- Ba122.scf0 -------- --------- :ITE805:805. 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 = 0.17800E+00 :EFG001: EFG = -8.34039 *10**21 V / m**2 V20 TOT/SRF= -7.22299 -0.04191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17020 0.00000 0.00000 4.17020 0.00000 0.00000 0.00000 4.17020 0.00000 0.00000 4.17020 0.00000 0.00000 0.00000 -8.34039 0.00000 0.00000 -8.34039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51056E+00 :EFG002: EFG = 0.96986 *10**21 V / m**2 V20 TOT/SRF= 0.83993 -0.02996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48493 0.00000 0.00000 -0.48493 0.00000 0.00000 0.00000 -0.48493 0.00000 0.00000 -0.48493 0.00000 0.00000 0.00000 0.96986 0.00000 0.00000 0.96986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.36552 *10**21 V / m**2 V20 TOT/SRF= -0.31655 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18276 0.00000 0.00000 0.18276 0.00000 0.00000 0.00000 0.18276 0.00000 0.00000 0.18276 0.00000 0.00000 0.00000 -0.36552 0.00000 0.00000 -0.36552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.410 0.000 0.000 573.410 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117986E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117986E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060275E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060275E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859222E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859222E-03 :DEN : DENSITY INTEGRALS = -12241.310677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77992 -0.77992 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51993 -0.77992 -0.74000 v5,v5c,v5x -1.51993 -0.77992 -0.74000 :VZERY:v0,v0c,v0x -1.84202 -1.07965 -0.76237 v5,v5c,v5x -1.84202 -1.07965 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845702 -3.3845702 -3.3795670 -3.3795670 -3.3761370 :EIG00006: -3.3750548 -2.0033529 -2.0033280 -2.0033280 -2.0033180 :EIG00011: -2.0033180 -2.0032902 -2.0024581 -2.0023875 -2.0023312 :EIG00016: -2.0022401 -1.4609353 -0.4018455 -0.3578935 -0.3578935 :EIG00021: -0.3150310 -0.1766405 0.1965711 0.2982842 0.3118178 :EIG00026: 0.3118178 0.3520199 0.3782086 0.3782086 0.4544352 :EIG00031: 0.4584730 0.4972449 0.5177127 0.5177127 0.5411551 :EIG00036: 0.6198779 0.7191618 0.7258362 0.7258362 0.7897721 :EIG00041: 0.8522328 0.8797263 0.9023116 0.9596092 0.9596092 :EIG00046: 0.9782729 1.1289040 1.1330706 1.1330706 1.1675572 :EIG00051: 1.1895406 1.1951084 1.1959362 1.1959362 1.2329502 :EIG00056: 1.2329502 1.2870652 1.4078592 1.4078592 1.4771987 :EIG00061: 1.5350847 1.5642525 1.5784122 1.5904397 1.5904397 :EIG00066: 1.6492682 1.8969625 1.9007668 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303544 0.344950 2.00000000 :BAN00027: 27 0.318841 0.361896 2.00000000 :BAN00028: 28 0.335151 0.394464 2.00000000 :BAN00029: 29 0.367928 0.420356 2.00000000 :BAN00030: 30 0.402689 0.457707 2.00000000 :BAN00031: 31 0.412088 0.497340 2.00000000 :BAN00032: 32 0.426039 0.502834 2.00000000 :BAN00033: 33 0.450005 0.531673 1.94033004 :BAN00034: 34 0.462587 0.532421 1.86429634 :BAN00035: 35 0.479528 0.606066 0.12722879 :BAN00036: 36 0.486339 0.633036 0.06814483 :BAN00037: 37 0.561485 0.719162 0.00000000 :BAN00038: 38 0.568819 0.725836 0.00000000 :BAN00039: 39 0.688462 0.843044 0.00000000 :BAN00040: 40 0.754812 0.907284 0.00000000 :BAN00041: 41 0.839251 0.960749 0.00000000 Energy to separate low and high energystates: 0.12974 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00849 :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 = 0.60052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3781 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.240168 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035982 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1767 0.0268 2.1246 4.3082 0.0000 1.2813 1.2631 1.1814 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3406 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3152 6.1005 0.4393 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.049902 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803222 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5303 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3129 1.5722 0.3163 0.0572 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.320338 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425565692 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.193973884 = 26.1819682182 sum_i Sigma_oo(i)*n(i)/2= 81.9697794856 *n/2= 81.9704849127 :EORB -0.702134232242 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326058052 Ry :2S 001: 2S -431.308840916 Ry :2PP001: 2P* -406.201475733 Ry :2P 001: 2P -378.143554733 Ry :3S 001: 3S -90.233228094 Ry :3PP001: 3P* -79.700374427 Ry :3P 001: 3P -74.276946170 Ry :3DD001: 3D* -55.807550690 Ry :3D 001: 3D -54.651543466 Ry :4S 001: 4S -16.878509175 Ry :4PP001: 4P* -13.050418161 Ry :4P 001: 4P -11.920263313 Ry :4DD001: 4D* -5.670525309 Ry :4D 001: 4D -5.478459075 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280349027 Ry :2S 002: 2S -59.204937602 Ry :2PP002: 2P* -50.907110597 Ry :2P 002: 2P -49.989691156 Ry :3S 002: 3S -5.873654408 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.980 0.000 0.000 -452.980 :1S 003: 1S -860.107187604 Ry :2S 003: 2S -108.239844108 Ry :2PP003: 2P* -96.596373716 Ry :2P 003: 2P -93.909092035 Ry :3S 003: 3S -12.997041118 Ry :3PP003: 3P* -9.086012651 Ry :3P 003: 3P -8.716971569 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902460 0.000000 485343.551105 485746.453565 :RTO002: 2 6.066741 0.000000 15302.947036 15309.013777 :RTO003: 3 40.993465 0.000000 36570.166226 36611.159691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494155 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552030 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350108 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002240 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000978 :DIS : CHARGE DISTANCE ( 0.0002240 for atom 2 spin 1) 0.0001491 :BIG check (qbig,qrms,qtot) 0.747D-04 0.114D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66669 DISTAN 0.0001638 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001818 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 1.5245 Expected 0.9510 Next 0.5460 All 1.5116 :INFO : Bounds 0.633D-01 0.200D+00 0.183D+00 0.633D-01 :DIRM : MEMORY 8/8 RESCALE 4.347 RED 1.524 PRED 0.951 NEXT 0.546 :INFO : DMIXM and Projections 0.633D-01 0.546D+00 :DIRP : |BROYD|= 0.392D-03 |PRATT|= 0.237D-03 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.576D-03 ANGLE= 17.7 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697590 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350047 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987644 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 120.430 0.000 0.000 120.430 partial forces TOTAL FORCE 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 0.000 120.430 partial forces TOTAL FORCE WITH 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 120.430000000 partial forces ------- Ba122.scf0 -------- --------- :ITE806:806. 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 = 0.17799E+00 :EFG001: EFG = -8.33451 *10**21 V / m**2 V20 TOT/SRF= -7.21789 -0.04190 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16725 0.00000 0.00000 4.16725 0.00000 0.00000 0.00000 4.16725 0.00000 0.00000 4.16725 0.00000 0.00000 0.00000 -8.33451 0.00000 0.00000 -8.33451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.96922 *10**21 V / m**2 V20 TOT/SRF= 0.83937 -0.02998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48461 0.00000 0.00000 -0.48461 0.00000 0.00000 0.00000 -0.48461 0.00000 0.00000 -0.48461 0.00000 0.00000 0.00000 0.96922 0.00000 0.00000 0.96922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.36334 *10**21 V / m**2 V20 TOT/SRF= -0.31466 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18167 0.00000 0.00000 0.18167 0.00000 0.00000 0.00000 0.18167 0.00000 0.00000 0.18167 0.00000 0.00000 0.00000 -0.36334 0.00000 0.00000 -0.36334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.558 0.000 0.000 573.558 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118096E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118096E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057932E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858566E-03 :DEN : DENSITY INTEGRALS = -12241.310563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77991 -0.77991 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51992 -0.77991 -0.74001 v5,v5c,v5x -1.51992 -0.77991 -0.74001 :VZERY:v0,v0c,v0x -1.84201 -1.07964 -0.76237 v5,v5c,v5x -1.84201 -1.07964 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845762 -3.3845762 -3.3795729 -3.3795729 -3.3761435 :EIG00006: -3.3750613 -2.0033488 -2.0033245 -2.0033245 -2.0033146 :EIG00011: -2.0033146 -2.0032861 -2.0024541 -2.0023841 -2.0023272 :EIG00016: -2.0022366 -1.4609387 -0.4018487 -0.3578956 -0.3578956 :EIG00021: -0.3150330 -0.1766418 0.1965697 0.2982790 0.3118125 :EIG00026: 0.3118125 0.3520130 0.3782048 0.3782048 0.4544323 :EIG00031: 0.4584686 0.4972380 0.5177064 0.5177064 0.5411495 :EIG00036: 0.6198794 0.7191616 0.7258350 0.7258350 0.7897692 :EIG00041: 0.8522306 0.8797233 0.9023059 0.9596063 0.9596063 :EIG00046: 0.9782732 1.1289011 1.1330683 1.1330683 1.1675544 :EIG00051: 1.1895365 1.1951055 1.1959320 1.1959320 1.2329486 :EIG00056: 1.2329486 1.2870665 1.4078549 1.4078549 1.4771940 :EIG00061: 1.5350812 1.5642490 1.5784079 1.5904362 1.5904362 :EIG00066: 1.6492665 1.8969584 1.9007615 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303539 0.344948 2.00000000 :BAN00027: 27 0.318836 0.361892 2.00000000 :BAN00028: 28 0.335146 0.394456 2.00000000 :BAN00029: 29 0.367924 0.420349 2.00000000 :BAN00030: 30 0.402683 0.457702 2.00000000 :BAN00031: 31 0.412080 0.497333 2.00000000 :BAN00032: 32 0.426035 0.502831 2.00000000 :BAN00033: 33 0.449998 0.531667 1.94034123 :BAN00034: 34 0.462581 0.532415 1.86429564 :BAN00035: 35 0.479520 0.606065 0.12723104 :BAN00036: 36 0.486333 0.633035 0.06814311 :BAN00037: 37 0.561480 0.719162 0.00000000 :BAN00038: 38 0.568814 0.725835 0.00000000 :BAN00039: 39 0.688461 0.843040 0.00000000 :BAN00040: 40 0.754811 0.907284 0.00000000 :BAN00041: 41 0.839250 0.960747 0.00000000 Energy to separate low and high energystates: 0.12974 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00849 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3781 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.239245 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036029 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1768 0.0268 2.1246 4.3082 0.0000 1.2813 1.2631 1.1814 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3152 6.1005 0.4393 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.049518 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5303 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3129 1.5722 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.320089 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425707519 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.193973884 = 26.1819682182 sum_i Sigma_oo(i)*n(i)/2= 81.9697794856 *n/2= 81.9704849127 :EORB -0.702134232242 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326061338 Ry :2S 001: 2S -431.308844791 Ry :2PP001: 2P* -406.201479522 Ry :2P 001: 2P -378.143558554 Ry :3S 001: 3S -90.233232389 Ry :3PP001: 3P* -79.700378700 Ry :3P 001: 3P -74.276950461 Ry :3DD001: 3D* -55.807554947 Ry :3D 001: 3D -54.651547729 Ry :4S 001: 4S -16.878513524 Ry :4PP001: 4P* -13.050422486 Ry :4P 001: 4P -11.920267614 Ry :4DD001: 4D* -5.670529564 Ry :4D 001: 4D -5.478463322 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280340131 Ry :2S 002: 2S -59.204933665 Ry :2PP002: 2P* -50.907105925 Ry :2P 002: 2P -49.989686551 Ry :3S 002: 3S -5.873660335 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.024 0.000 0.000 -453.024 :1S 003: 1S -860.107183986 Ry :2S 003: 2S -108.239840972 Ry :2PP003: 2P* -96.596370548 Ry :2P 003: 2P -93.909088874 Ry :3S 003: 3S -12.997037265 Ry :3PP003: 3P* -9.086008811 Ry :3P 003: 3P -8.716967719 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902523 0.000000 485343.551043 485746.453566 :RTO002: 2 6.066798 0.000000 15302.946845 15309.013643 :RTO003: 3 40.993366 0.000000 36570.166365 36611.159731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493711 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697288 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023905 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697590 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350047 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000953 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001282 :DIS : CHARGE DISTANCE ( 0.0002195 for atom 2 spin 1) 0.0001581 :BIG check (qbig,qrms,qtot) 0.732D-04 0.118D-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 15.66661 DISTAN 0.0001478 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001542 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 0.8758 Expected 0.5460 Next 0.4121 All 0.8567 :INFO : Bounds 0.739D-01 0.200D+00 0.243D+00 0.739D-01 :DIRM : MEMORY 8/8 RESCALE 4.054 RED 0.876 PRED 0.546 NEXT 0.412 :INFO : DMIXM and Projections 0.739D-01 0.412D+00 :DIRP : |BROYD|= 0.150D-02 |PRATT|= 0.233D-03 ANGLE= 18.9 DEGREES :DIRB : |BROYD|= 0.531D-02 |PRATT|= 0.570D-03 ANGLE= 18.9 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551713 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987653 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 120.534 0.000 0.000 120.534 partial forces TOTAL FORCE 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 0.000 120.534 partial forces TOTAL FORCE WITH 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 120.534000000 partial forces ------- Ba122.scf0 -------- --------- :ITE807:807. 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 = 0.17797E+00 :EFG001: EFG = -8.31060 *10**21 V / m**2 V20 TOT/SRF= -7.19719 -0.04186 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15530 0.00000 0.00000 4.15530 0.00000 0.00000 0.00000 4.15530 0.00000 0.00000 4.15530 0.00000 0.00000 0.00000 -8.31060 0.00000 0.00000 -8.31060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51054E+00 :EFG002: EFG = 0.96732 *10**21 V / m**2 V20 TOT/SRF= 0.83772 -0.03005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48366 0.00000 0.00000 -0.48366 0.00000 0.00000 0.00000 -0.48366 0.00000 0.00000 -0.48366 0.00000 0.00000 0.00000 0.96732 0.00000 0.00000 0.96732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.35355 *10**21 V / m**2 V20 TOT/SRF= -0.30618 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17677 0.00000 0.00000 0.17677 0.00000 0.00000 0.00000 0.17677 0.00000 0.00000 0.17677 0.00000 0.00000 0.00000 -0.35355 0.00000 0.00000 -0.35355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.842 0.000 0.000 573.842 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118388E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118388E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048093E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856063E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856063E-03 :DEN : DENSITY INTEGRALS = -12241.309497 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77989 -0.77989 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51991 -0.77989 -0.74003 v5,v5c,v5x -1.51991 -0.77989 -0.74003 :VZERY:v0,v0c,v0x -1.84198 -1.07960 -0.76238 v5,v5c,v5x -1.84198 -1.07960 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845780 -3.3845780 -3.3795746 -3.3795746 -3.3761486 :EIG00006: -3.3750663 -2.0033463 -2.0033248 -2.0033248 -2.0033149 :EIG00011: -2.0033149 -2.0032836 -2.0024521 -2.0023845 -2.0023251 :EIG00016: -2.0022371 -1.4609630 -0.4018697 -0.3579150 -0.3579150 :EIG00021: -0.3150408 -0.1766498 0.1965639 0.2982693 0.3118037 :EIG00026: 0.3118037 0.3520057 0.3781968 0.3781968 0.4544319 :EIG00031: 0.4584690 0.4972322 0.5176956 0.5176956 0.5411492 :EIG00036: 0.6198754 0.7191598 0.7258324 0.7258324 0.7897568 :EIG00041: 0.8522167 0.8797165 0.9022931 0.9595920 0.9595920 :EIG00046: 0.9782630 1.1288911 1.1330485 1.1330485 1.1675327 :EIG00051: 1.1895155 1.1950831 1.1959075 1.1959075 1.2329412 :EIG00056: 1.2329412 1.2870655 1.4078365 1.4078365 1.4771758 :EIG00061: 1.5350658 1.5642332 1.5783969 1.5904184 1.5904184 :EIG00066: 1.6492560 1.8969440 1.9007436 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303530 0.344941 2.00000000 :BAN00027: 27 0.318828 0.361886 2.00000000 :BAN00028: 28 0.335138 0.394442 2.00000000 :BAN00029: 29 0.367917 0.420342 2.00000000 :BAN00030: 30 0.402675 0.457700 2.00000000 :BAN00031: 31 0.412066 0.497327 2.00000000 :BAN00032: 32 0.426029 0.502822 2.00000000 :BAN00033: 33 0.449993 0.531656 1.94034900 :BAN00034: 34 0.462575 0.532404 1.86426785 :BAN00035: 35 0.479510 0.606064 0.12723071 :BAN00036: 36 0.486326 0.633032 0.06813840 :BAN00037: 37 0.561480 0.719160 0.00000000 :BAN00038: 38 0.568814 0.725832 0.00000000 :BAN00039: 39 0.688454 0.843024 0.00000000 :BAN00040: 40 0.754801 0.907277 0.00000000 :BAN00041: 41 0.839242 0.960732 0.00000000 Energy to separate low and high energystates: 0.12973 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00848 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3781 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235833 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036037 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1768 0.0268 2.1246 4.3082 0.0000 1.2812 1.2631 1.1813 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3152 6.1005 0.4393 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.048125 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803168 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5303 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5722 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.319582 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426089573 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.193973884 = 26.1819682182 sum_i Sigma_oo(i)*n(i)/2= 81.9697794856 *n/2= 81.9704849127 :EORB -0.702134232242 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326086780 Ry :2S 001: 2S -431.308872499 Ry :2PP001: 2P* -406.201506912 Ry :2P 001: 2P -378.143586062 Ry :3S 001: 3S -90.233261458 Ry :3PP001: 3P* -79.700407698 Ry :3P 001: 3P -74.276979512 Ry :3DD001: 3D* -55.807583912 Ry :3D 001: 3D -54.651576714 Ry :4S 001: 4S -16.878542316 Ry :4PP001: 4P* -13.050451152 Ry :4P 001: 4P -11.920296150 Ry :4DD001: 4D* -5.670557850 Ry :4D 001: 4D -5.478491569 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280294206 Ry :2S 002: 2S -59.204903298 Ry :2PP002: 2P* -50.907073259 Ry :2P 002: 2P -49.989654092 Ry :3S 002: 3S -5.873662291 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.012 0.000 0.000 -453.012 :1S 003: 1S -860.107187469 Ry :2S 003: 2S -108.239844850 Ry :2PP003: 2P* -96.596374518 Ry :2P 003: 2P -93.909092843 Ry :3S 003: 3S -12.997036365 Ry :3PP003: 3P* -9.086007914 Ry :3P 003: 3P -8.716966735 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903539 0.000000 485343.550895 485746.454434 :RTO002: 2 6.066894 0.000000 15302.946223 15309.013117 :RTO003: 3 40.993225 0.000000 36570.167025 36611.160250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697564 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351507 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551713 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025408 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000696 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002333 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001775 :DIS : CHARGE DISTANCE ( 0.0002333 for atom 2 spin 1) 0.0001783 :BIG check (qbig,qrms,qtot) 0.778D-04 0.133D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0000838 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000630 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.4941 Expected 0.4121 Next 0.7990 All 0.4345 :INFO : Bounds 0.148D+00 0.200D+00 0.125D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 3.690 RED 0.494 PRED 0.412 NEXT 0.799 :INFO : DMIXM and Projections 0.125D+00 0.799D+00 :DIRP : |BROYD|= 0.331D-03 |PRATT|= 0.203D-03 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.766D-03 |PRATT|= 0.413D-03 ANGLE= 26.2 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350310 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987648 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 120.830 0.000 0.000 120.830 partial forces TOTAL FORCE 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 0.000 120.830 partial forces TOTAL FORCE WITH 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 120.830000000 partial forces ------- Ba122.scf0 -------- --------- :ITE808:808. 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 = 0.17796E+00 :EFG001: EFG = -8.30444 *10**21 V / m**2 V20 TOT/SRF= -7.19186 -0.04185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15222 0.00000 0.00000 4.15222 0.00000 0.00000 0.00000 4.15222 0.00000 0.00000 4.15222 0.00000 0.00000 0.00000 -8.30444 0.00000 0.00000 -8.30444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.97124 *10**21 V / m**2 V20 TOT/SRF= 0.84112 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48562 0.00000 0.00000 -0.48562 0.00000 0.00000 0.00000 -0.48562 0.00000 0.00000 -0.48562 0.00000 0.00000 0.00000 0.97124 0.00000 0.00000 0.97124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.34969 *10**21 V / m**2 V20 TOT/SRF= -0.30284 -0.00692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17484 0.00000 0.00000 0.17484 0.00000 0.00000 0.00000 0.17484 0.00000 0.00000 0.17484 0.00000 0.00000 0.00000 -0.34969 0.00000 0.00000 -0.34969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.827 0.000 0.000 573.827 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117983E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045289E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855751E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855751E-03 :DEN : DENSITY INTEGRALS = -12241.307476 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77988 -0.77988 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51991 -0.77988 -0.74003 v5,v5c,v5x -1.51991 -0.77988 -0.74003 :VZERY:v0,v0c,v0x -1.84198 -1.07959 -0.76238 v5,v5c,v5x -1.84198 -1.07959 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845826 -3.3845826 -3.3795792 -3.3795792 -3.3761522 :EIG00006: -3.3750700 -2.0033661 -2.0033452 -2.0033452 -2.0033352 :EIG00011: -2.0033352 -2.0033035 -2.0024722 -2.0024048 -2.0023452 :EIG00016: -2.0022573 -1.4609664 -0.4018754 -0.3579173 -0.3579173 :EIG00021: -0.3150488 -0.1766591 0.1965583 0.2982647 0.3117994 :EIG00026: 0.3117994 0.3520029 0.3781912 0.3781912 0.4544292 :EIG00031: 0.4584673 0.4972281 0.5176918 0.5176918 0.5411460 :EIG00036: 0.6198730 0.7191529 0.7258253 0.7258253 0.7897511 :EIG00041: 0.8522112 0.8797136 0.9022885 0.9595887 0.9595887 :EIG00046: 0.9782603 1.1288879 1.1330445 1.1330445 1.1675285 :EIG00051: 1.1895127 1.1950775 1.1959034 1.1959034 1.2329355 :EIG00056: 1.2329355 1.2870596 1.4078328 1.4078328 1.4771691 :EIG00061: 1.5350610 1.5642275 1.5783915 1.5904142 1.5904142 :EIG00066: 1.6492529 1.8969395 1.9007393 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303526 0.344935 2.00000000 :BAN00027: 27 0.318823 0.361881 2.00000000 :BAN00028: 28 0.335133 0.394439 2.00000000 :BAN00029: 29 0.367911 0.420339 2.00000000 :BAN00030: 30 0.402671 0.457698 2.00000000 :BAN00031: 31 0.412063 0.497323 2.00000000 :BAN00032: 32 0.426024 0.502817 2.00000000 :BAN00033: 33 0.449990 0.531652 1.94034866 :BAN00034: 34 0.462572 0.532400 1.86427077 :BAN00035: 35 0.479506 0.606059 0.12723587 :BAN00036: 36 0.486322 0.633026 0.06814470 :BAN00037: 37 0.561477 0.719153 0.00000000 :BAN00038: 38 0.568810 0.725825 0.00000000 :BAN00039: 39 0.688450 0.843018 0.00000000 :BAN00040: 40 0.754796 0.907274 0.00000000 :BAN00041: 41 0.839238 0.960727 0.00000000 Energy to separate low and high energystates: 0.12972 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00848 :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 = 0.60050 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072150 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3781 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.235596 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036014 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1768 0.0268 2.1246 4.3082 0.0000 1.2812 1.2631 1.1813 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: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3152 6.1005 0.4393 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.048371 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5303 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3129 1.5722 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.319585 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426707413 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.193973884 = 26.1819682182 sum_i Sigma_oo(i)*n(i)/2= 81.9697794856 *n/2= 81.9704849127 :EORB -0.702134232242 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326095284 Ry :2S 001: 2S -431.308880657 Ry :2PP001: 2P* -406.201515196 Ry :2P 001: 2P -378.143594306 Ry :3S 001: 3S -90.233268081 Ry :3PP001: 3P* -79.700414392 Ry :3P 001: 3P -74.276986128 Ry :3DD001: 3D* -55.807590760 Ry :3D 001: 3D -54.651583534 Ry :4S 001: 4S -16.878546935 Ry :4PP001: 4P* -13.050455674 Ry :4P 001: 4P -11.920300552 Ry :4DD001: 4D* -5.670562048 Ry :4D 001: 4D -5.478495733 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280311600 Ry :2S 002: 2S -59.204918185 Ry :2PP002: 2P* -50.907088637 Ry :2P 002: 2P -49.989669423 Ry :3S 002: 3S -5.873667137 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.916 0.000 0.000 -452.916 :1S 003: 1S -860.107211365 Ry :2S 003: 2S -108.239866957 Ry :2PP003: 2P* -96.596396866 Ry :2P 003: 2P -93.909115163 Ry :3S 003: 3S -12.997057024 Ry :3PP003: 3P* -9.086028531 Ry :3P 003: 3P -8.716987316 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903479 0.000000 485343.551316 485746.454795 :RTO002: 2 6.066832 0.000000 15302.946498 15309.013330 :RTO003: 3 40.993542 0.000000 36570.167186 36611.160728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351283 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350310 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001862 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001305 :DIS : CHARGE DISTANCE ( 0.0001862 for atom 2 spin 1) 0.0001379 :BIG check (qbig,qrms,qtot) 0.621D-04 0.103D-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 15.66619 DISTAN 0.0000646 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000474 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 0.7611 Expected 0.7990 Next 0.2317 All 0.7560 :INFO : Bounds 0.166D+00 0.200D+00 0.432D+00 0.166D+00 :DIRM : MEMORY 8/8 RESCALE 3.400 RED 0.761 PRED 0.799 NEXT 0.232 :INFO : DMIXM and Projections 0.166D+00 0.232D+00 :DIRP : |BROYD|= 0.931D-03 |PRATT|= 0.191D-03 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.204D-02 |PRATT|= 0.406D-03 ANGLE= 22.0 DEGREES MSEC1 MIXING SCHEME WITH 0.166 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551917 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697453 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350994 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024321 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987641 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 120.911 0.000 0.000 120.911 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 0.000 120.911 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 120.911000000 partial forces ------- Ba122.scf0 -------- --------- :ITE809:809. 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 = 0.17795E+00 :EFG001: EFG = -8.28533 *10**21 V / m**2 V20 TOT/SRF= -7.17530 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14266 0.00000 0.00000 4.14266 0.00000 0.00000 0.00000 4.14266 0.00000 0.00000 4.14266 0.00000 0.00000 0.00000 -8.28533 0.00000 0.00000 -8.28533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98629 *10**21 V / m**2 V20 TOT/SRF= 0.85415 -0.03010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49315 0.00000 0.00000 -0.49315 0.00000 0.00000 0.00000 -0.49315 0.00000 0.00000 -0.49315 0.00000 0.00000 0.00000 0.98629 0.00000 0.00000 0.98629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33685 *10**21 V / m**2 V20 TOT/SRF= -0.29172 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16842 0.00000 0.00000 0.16842 0.00000 0.00000 0.00000 0.16842 0.00000 0.00000 0.16842 0.00000 0.00000 0.00000 -0.33685 0.00000 0.00000 -0.33685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.915 0.000 0.000 573.915 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116408E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036435E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036435E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855017E-03 :DEN : DENSITY INTEGRALS = -12241.301140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74005 v5,v5c,v5x -1.51990 -0.77984 -0.74005 :VZERY:v0,v0c,v0x -1.84195 -1.07956 -0.76240 v5,v5c,v5x -1.84195 -1.07956 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846051 -3.3846051 -3.3796018 -3.3796018 -3.3761713 :EIG00006: -3.3750891 -2.0034236 -2.0034038 -2.0034038 -2.0033939 :EIG00011: -2.0033939 -2.0033609 -2.0025303 -2.0024631 -2.0024034 :EIG00016: -2.0023156 -1.4609750 -0.4018923 -0.3579222 -0.3579222 :EIG00021: -0.3150749 -0.1766889 0.1965396 0.2982466 0.3117821 :EIG00026: 0.3117821 0.3519881 0.3781709 0.3781709 0.4544160 :EIG00031: 0.4584558 0.4972084 0.5176753 0.5176753 0.5411286 :EIG00036: 0.6198666 0.7191304 0.7258006 0.7258006 0.7897326 :EIG00041: 0.8521939 0.8797018 0.9022708 0.9595785 0.9595785 :EIG00046: 0.9782540 1.1288767 1.1330339 1.1330339 1.1675175 :EIG00051: 1.1895048 1.1950611 1.1958920 1.1958920 1.2329169 :EIG00056: 1.2329169 1.2870410 1.4078215 1.4078215 1.4771472 :EIG00061: 1.5350451 1.5642097 1.5783721 1.5904015 1.5904015 :EIG00066: 1.6492428 1.8969243 1.9007247 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303509 0.344915 2.00000000 :BAN00027: 27 0.318805 0.361860 2.00000000 :BAN00028: 28 0.335115 0.394427 2.00000000 :BAN00029: 29 0.367891 0.420324 2.00000000 :BAN00030: 30 0.402656 0.457686 2.00000000 :BAN00031: 31 0.412051 0.497304 2.00000000 :BAN00032: 32 0.426005 0.502801 2.00000000 :BAN00033: 33 0.449975 0.531635 1.94034425 :BAN00034: 34 0.462556 0.532383 1.86426221 :BAN00035: 35 0.479490 0.606044 0.12724052 :BAN00036: 36 0.486305 0.633007 0.06815303 :BAN00037: 37 0.561461 0.719130 0.00000000 :BAN00038: 38 0.568793 0.725801 0.00000000 :BAN00039: 39 0.688440 0.843001 0.00000000 :BAN00040: 40 0.754783 0.907266 0.00000000 :BAN00041: 41 0.839227 0.960710 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60049 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072135 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3781 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.235012 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035991 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1768 0.0268 2.1246 4.3082 0.0000 1.2812 1.2631 1.1813 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: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3152 6.1005 0.4393 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.049059 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803269 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5303 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3129 1.5723 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.319444 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428725211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.193973884 = 26.1819682182 sum_i Sigma_oo(i)*n(i)/2= 81.9697794856 *n/2= 81.9704849127 :EORB -0.702134232242 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326120840 Ry :2S 001: 2S -431.308904940 Ry :2PP001: 2P* -406.201539910 Ry :2P 001: 2P -378.143618882 Ry :3S 001: 3S -90.233287217 Ry :3PP001: 3P* -79.700433767 Ry :3P 001: 3P -74.277005243 Ry :3DD001: 3D* -55.807610647 Ry :3D 001: 3D -54.651603328 Ry :4S 001: 4S -16.878559379 Ry :4PP001: 4P* -13.050467796 Ry :4P 001: 4P -11.920312268 Ry :4DD001: 4D* -5.670573070 Ry :4D 001: 4D -5.478506639 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280381244 Ry :2S 002: 2S -59.204979017 Ry :2PP002: 2P* -50.907151205 Ry :2P 002: 2P -49.989731826 Ry :3S 002: 3S -5.873690560 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.669 0.000 0.000 -452.669 :1S 003: 1S -860.107274004 Ry :2S 003: 2S -108.239925266 Ry :2PP003: 2P* -96.596455650 Ry :2P 003: 2P -93.909173896 Ry :3S 003: 3S -12.997116282 Ry :3PP003: 3P* -9.086087748 Ry :3P 003: 3P -8.717046542 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903061 0.000000 485343.552739 485746.455801 :RTO002: 2 6.066646 0.000000 15302.947509 15309.014155 :RTO003: 3 40.994511 0.000000 36570.167489 36611.162000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2492951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351049 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551917 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350994 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024321 :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 = 0.0000167 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000250 :DIS : CHARGE DISTANCE ( 0.0000250 for atom 3 spin 1) 0.0000192 :BIG check (qbig,qrms,qtot) 0.833D-05 0.140D-04 0.192D-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 15.66598 DISTAN 0.0000123 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000114 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 0.2166 Expected 0.2317 Next 0.6388 All 0.2310 :INFO : Bounds 0.331D+00 0.200D+00 0.157D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 3.228 RED 0.217 PRED 0.232 NEXT 0.639 :INFO : DMIXM and Projections 0.157D+00 0.639D+00 :DIRP : |BROYD|= 0.566D-04 |PRATT|= 0.325D-04 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.876D-04 ANGLE= 17.2 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351041 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024352 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987629 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.246 0.000 0.000 121.246 partial forces TOTAL FORCE 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 0.000 121.246 partial forces TOTAL FORCE WITH 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 121.246000000 partial forces ------- Ba122.scf0 -------- --------- :ITE810:810. 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 = 0.17795E+00 :EFG001: EFG = -8.28416 *10**21 V / m**2 V20 TOT/SRF= -7.17429 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14208 0.00000 0.00000 4.14208 0.00000 0.00000 0.00000 4.14208 0.00000 0.00000 4.14208 0.00000 0.00000 0.00000 -8.28416 0.00000 0.00000 -8.28416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98780 *10**21 V / m**2 V20 TOT/SRF= 0.85546 -0.03010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49390 0.00000 0.00000 -0.49390 0.00000 0.00000 0.00000 -0.49390 0.00000 0.00000 -0.49390 0.00000 0.00000 0.00000 0.98780 0.00000 0.00000 0.98780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33565 *10**21 V / m**2 V20 TOT/SRF= -0.29068 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16782 0.00000 0.00000 0.16782 0.00000 0.00000 0.00000 0.16782 0.00000 0.00000 0.16782 0.00000 0.00000 0.00000 -0.33565 0.00000 0.00000 -0.33565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.010 0.000 0.000 574.010 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116187E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035801E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855079E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855079E-03 :DEN : DENSITY INTEGRALS = -12241.301377 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846058 -3.3846058 -3.3796025 -3.3796025 -3.3761729 :EIG00006: -3.3750907 -2.0034178 -2.0033982 -2.0033982 -2.0033882 :EIG00011: -2.0033882 -2.0033552 -2.0025246 -2.0024574 -2.0023977 :EIG00016: -2.0023100 -1.4609772 -0.4018944 -0.3579240 -0.3579240 :EIG00021: -0.3150747 -0.1766889 0.1965394 0.2982462 0.3117816 :EIG00026: 0.3117816 0.3519875 0.3781706 0.3781706 0.4544150 :EIG00031: 0.4584546 0.4972079 0.5176745 0.5176745 0.5411282 :EIG00036: 0.6198654 0.7191307 0.7258005 0.7258005 0.7897318 :EIG00041: 0.8521924 0.8797008 0.9022700 0.9595773 0.9595773 :EIG00046: 0.9782530 1.1288758 1.1330322 1.1330322 1.1675155 :EIG00051: 1.1895030 1.1950589 1.1958899 1.1958899 1.2329167 :EIG00056: 1.2329167 1.2870405 1.4078203 1.4078203 1.4771460 :EIG00061: 1.5350437 1.5642090 1.5783715 1.5904002 1.5904002 :EIG00066: 1.6492414 1.8969231 1.9007238 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303508 0.344915 2.00000000 :BAN00027: 27 0.318805 0.361859 2.00000000 :BAN00028: 28 0.335114 0.394426 2.00000000 :BAN00029: 29 0.367891 0.420323 2.00000000 :BAN00030: 30 0.402655 0.457685 2.00000000 :BAN00031: 31 0.412050 0.497303 2.00000000 :BAN00032: 32 0.426005 0.502800 2.00000000 :BAN00033: 33 0.449974 0.531634 1.94034507 :BAN00034: 34 0.462555 0.532382 1.86426212 :BAN00035: 35 0.479489 0.606044 0.12724070 :BAN00036: 36 0.486304 0.633007 0.06815212 :BAN00037: 37 0.561460 0.719131 0.00000000 :BAN00038: 38 0.568793 0.725800 0.00000000 :BAN00039: 39 0.688439 0.842999 0.00000000 :BAN00040: 40 0.754782 0.907265 0.00000000 :BAN00041: 41 0.839226 0.960709 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60048 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3781 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.234865 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035995 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1768 0.0268 2.1246 4.3082 0.0000 1.2812 1.2631 1.1813 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: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3152 6.1005 0.4393 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.048781 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803263 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5303 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3129 1.5723 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.319379 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428651169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.193973884 = 26.1819682182 sum_i Sigma_oo(i)*n(i)/2= 81.9697794856 *n/2= 81.9704849127 :EORB -0.702134232242 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326122275 Ry :2S 001: 2S -431.308906656 Ry :2PP001: 2P* -406.201541571 Ry :2P 001: 2P -378.143620562 Ry :3S 001: 3S -90.233289336 Ry :3PP001: 3P* -79.700435866 Ry :3P 001: 3P -74.277007361 Ry :3DD001: 3D* -55.807612716 Ry :3D 001: 3D -54.651605404 Ry :4S 001: 4S -16.878561778 Ry :4PP001: 4P* -13.050470188 Ry :4P 001: 4P -11.920314658 Ry :4DD001: 4D* -5.670575450 Ry :4D 001: 4D -5.478509019 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280382429 Ry :2S 002: 2S -59.204980805 Ry :2PP002: 2P* -50.907152922 Ry :2P 002: 2P -49.989733549 Ry :3S 002: 3S -5.873691602 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.698 0.000 0.000 -452.698 :1S 003: 1S -860.107263325 Ry :2S 003: 2S -108.239915602 Ry :2PP003: 2P* -96.596445791 Ry :2P 003: 2P -93.909164065 Ry :3S 003: 3S -12.997110123 Ry :3PP003: 3P* -9.086081667 Ry :3P 003: 3P -8.717040545 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903140 0.000000 485343.552669 485746.455809 :RTO002: 2 6.066647 0.000000 15302.947534 15309.014181 :RTO003: 3 40.994457 0.000000 36570.167398 36611.161855 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2492964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351090 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351041 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024352 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000092 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000094 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000184 :DIS : CHARGE DISTANCE ( 0.0000184 for atom 3 spin 1) 0.0000130 :BIG check (qbig,qrms,qtot) 0.615D-05 0.971D-05 0.130D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66597 DISTAN 0.0000090 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000081 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.7244 Expected 0.6388 Next 0.5001 All 0.7141 :INFO : Bounds 0.219D+00 0.200D+00 0.200D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.071 RED 0.724 PRED 0.639 NEXT 0.500 :INFO : DMIXM and Projections 0.200D+00 0.500D+00 :DIRP : |BROYD|= 0.784D-04 |PRATT|= 0.292D-04 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.794D-04 ANGLE= 11.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351100 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987630 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.312 0.000 0.000 121.312 partial forces TOTAL FORCE 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 0.000 121.312 partial forces TOTAL FORCE WITH 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 121.312000000 partial forces ------- Ba122.scf0 -------- --------- :ITE811:811. 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 = 0.17794E+00 :EFG001: EFG = -8.28259 *10**21 V / m**2 V20 TOT/SRF= -7.17294 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14130 0.00000 0.00000 4.14130 0.00000 0.00000 0.00000 4.14130 0.00000 0.00000 4.14130 0.00000 0.00000 0.00000 -8.28259 0.00000 0.00000 -8.28259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98949 *10**21 V / m**2 V20 TOT/SRF= 0.85693 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49475 0.00000 0.00000 -0.49475 0.00000 0.00000 0.00000 -0.49475 0.00000 0.00000 -0.49475 0.00000 0.00000 0.00000 0.98949 0.00000 0.00000 0.98949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33396 *10**21 V / m**2 V20 TOT/SRF= -0.28922 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16698 0.00000 0.00000 0.16698 0.00000 0.00000 0.00000 0.16698 0.00000 0.00000 0.16698 0.00000 0.00000 0.00000 -0.33396 0.00000 0.00000 -0.33396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.145 0.000 0.000 574.145 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115854E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034935E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034935E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855175E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855175E-03 :DEN : DENSITY INTEGRALS = -12241.301800 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846058 -3.3846058 -3.3796025 -3.3796025 -3.3761745 :EIG00006: -3.3750923 -2.0034100 -2.0033906 -2.0033906 -2.0033806 :EIG00011: -2.0033806 -2.0033473 -2.0025169 -2.0024498 -2.0023900 :EIG00016: -2.0023024 -1.4609799 -0.4018969 -0.3579263 -0.3579263 :EIG00021: -0.3150743 -0.1766885 0.1965393 0.2982460 0.3117814 :EIG00026: 0.3117814 0.3519872 0.3781707 0.3781707 0.4544140 :EIG00031: 0.4584534 0.4972079 0.5176738 0.5176738 0.5411283 :EIG00036: 0.6198636 0.7191315 0.7258008 0.7258008 0.7897310 :EIG00041: 0.8521906 0.8796995 0.9022691 0.9595757 0.9595757 :EIG00046: 0.9782516 1.1288745 1.1330301 1.1330301 1.1675133 :EIG00051: 1.1895009 1.1950565 1.1958876 1.1958876 1.2329165 :EIG00056: 1.2329165 1.2870399 1.4078190 1.4078190 1.4771445 :EIG00061: 1.5350419 1.5642082 1.5783710 1.5903988 1.5903988 :EIG00066: 1.6492398 1.8969218 1.9007227 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303508 0.344915 2.00000000 :BAN00027: 27 0.318805 0.361860 2.00000000 :BAN00028: 28 0.335114 0.394425 2.00000000 :BAN00029: 29 0.367891 0.420322 2.00000000 :BAN00030: 30 0.402655 0.457684 2.00000000 :BAN00031: 31 0.412049 0.497303 2.00000000 :BAN00032: 32 0.426005 0.502800 2.00000000 :BAN00033: 33 0.449974 0.531633 1.94034599 :BAN00034: 34 0.462554 0.532381 1.86426227 :BAN00035: 35 0.479488 0.606043 0.12724086 :BAN00036: 36 0.486303 0.633007 0.06815088 :BAN00037: 37 0.561460 0.719132 0.00000000 :BAN00038: 38 0.568792 0.725801 0.00000000 :BAN00039: 39 0.688438 0.842997 0.00000000 :BAN00040: 40 0.754781 0.907263 0.00000000 :BAN00041: 41 0.839225 0.960708 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60048 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072141 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3781 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.234596 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1768 0.0268 2.1246 4.3082 0.0000 1.2812 1.2631 1.1813 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: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3152 6.1005 0.4393 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.048343 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5303 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3129 1.5723 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.319313 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428529394 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.193973884 = 26.1819682182 sum_i Sigma_oo(i)*n(i)/2= 81.9697794856 *n/2= 81.9704849127 :EORB -0.702134232242 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326121680 Ry :2S 001: 2S -431.308906721 Ry :2PP001: 2P* -406.201541502 Ry :2P 001: 2P -378.143620538 Ry :3S 001: 3S -90.233290513 Ry :3PP001: 3P* -79.700436988 Ry :3P 001: 3P -74.277008539 Ry :3DD001: 3D* -55.807613748 Ry :3D 001: 3D -54.651606455 Ry :4S 001: 4S -16.878564034 Ry :4PP001: 4P* -13.050472463 Ry :4P 001: 4P -11.920316967 Ry :4DD001: 4D* -5.670577817 Ry :4D 001: 4D -5.478511396 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280380941 Ry :2S 002: 2S -59.204980836 Ry :2PP002: 2P* -50.907152741 Ry :2P 002: 2P -49.989733386 Ry :3S 002: 3S -5.873692175 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.740 0.000 0.000 -452.740 :1S 003: 1S -860.107251431 Ry :2S 003: 2S -108.239904587 Ry :2PP003: 2P* -96.596434632 Ry :2P 003: 2P -93.909152927 Ry :3S 003: 3S -12.997101845 Ry :3PP003: 3P* -9.086073484 Ry :3P 003: 3P -8.717032443 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903223 0.000000 485343.552422 485746.455645 :RTO002: 2 6.066651 0.000000 15302.947530 15309.014181 :RTO003: 3 40.994369 0.000000 36570.167347 36611.161716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493039 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351118 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351100 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000098 :DIS : CHARGE DISTANCE ( 0.0000098 for atom 3 spin 1) 0.0000067 :BIG check (qbig,qrms,qtot) 0.328D-05 0.508D-05 0.671D-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 15.66598 DISTAN 0.0000044 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000039 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.293D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 0.4874 Expected 0.5001 Next 0.2275 All 0.4846 :INFO : Bounds 0.400D+00 0.200D+00 0.440D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.933 RED 0.487 PRED 0.500 NEXT 0.228 :INFO : DMIXM and Projections 0.200D+00 0.228D+00 :DIRP : |BROYD|= 0.568D-04 |PRATT|= 0.137D-04 ANGLE= 10.2 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.383D-04 ANGLE= 10.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551384 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351130 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987630 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.405 0.000 0.000 121.405 partial forces TOTAL FORCE 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 0.000 121.405 partial forces TOTAL FORCE WITH 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 121.405000000 partial forces ------- Ba122.scf0 -------- --------- :ITE812:812. 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 = 0.17794E+00 :EFG001: EFG = -8.28138 *10**21 V / m**2 V20 TOT/SRF= -7.17189 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14069 0.00000 0.00000 4.14069 0.00000 0.00000 0.00000 4.14069 0.00000 0.00000 4.14069 0.00000 0.00000 0.00000 -8.28138 0.00000 0.00000 -8.28138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98984 *10**21 V / m**2 V20 TOT/SRF= 0.85723 -0.03011 V22 TOT/SRF= 0.00000 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 0.98984 0.00000 0.00000 0.98984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33286 *10**21 V / m**2 V20 TOT/SRF= -0.28827 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16643 0.00000 0.00000 0.16643 0.00000 0.00000 0.00000 0.16643 0.00000 0.00000 0.16643 0.00000 0.00000 0.00000 -0.33286 0.00000 0.00000 -0.33286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.187 0.000 0.000 574.187 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115603E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115603E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034338E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855198E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855198E-03 :DEN : DENSITY INTEGRALS = -12241.301841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846058 -3.3846058 -3.3796025 -3.3796025 -3.3761749 :EIG00006: -3.3750928 -2.0034102 -2.0033910 -2.0033910 -2.0033810 :EIG00011: -2.0033810 -2.0033475 -2.0025171 -2.0024503 -2.0023902 :EIG00016: -2.0023028 -1.4609801 -0.4018971 -0.3579265 -0.3579265 :EIG00021: -0.3150747 -0.1766888 0.1965388 0.2982457 0.3117811 :EIG00026: 0.3117811 0.3519869 0.3781704 0.3781704 0.4544135 :EIG00031: 0.4584528 0.4972078 0.5176734 0.5176734 0.5411282 :EIG00036: 0.6198628 0.7191314 0.7258007 0.7258007 0.7897303 :EIG00041: 0.8521898 0.8796988 0.9022686 0.9595753 0.9595753 :EIG00046: 0.9782514 1.1288736 1.1330301 1.1330301 1.1675135 :EIG00051: 1.1895010 1.1950567 1.1958877 1.1958877 1.2329162 :EIG00056: 1.2329162 1.2870391 1.4078188 1.4078188 1.4771435 :EIG00061: 1.5350411 1.5642080 1.5783704 1.5903985 1.5903985 :EIG00066: 1.6492395 1.8969213 1.9007220 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303508 0.344915 2.00000000 :BAN00027: 27 0.318804 0.361859 2.00000000 :BAN00028: 28 0.335114 0.394425 2.00000000 :BAN00029: 29 0.367891 0.420322 2.00000000 :BAN00030: 30 0.402654 0.457683 2.00000000 :BAN00031: 31 0.412048 0.497303 2.00000000 :BAN00032: 32 0.426005 0.502799 2.00000000 :BAN00033: 33 0.449973 0.531633 1.94034605 :BAN00034: 34 0.462554 0.532381 1.86426237 :BAN00035: 35 0.479488 0.606043 0.12724080 :BAN00036: 36 0.486303 0.633007 0.06815078 :BAN00037: 37 0.561459 0.719131 0.00000000 :BAN00038: 38 0.568792 0.725801 0.00000000 :BAN00039: 39 0.688437 0.842997 0.00000000 :BAN00040: 40 0.754780 0.907263 0.00000000 :BAN00041: 41 0.839224 0.960707 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60048 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072141 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3781 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.234364 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1768 0.0268 2.1246 4.3082 0.0000 1.2812 1.2631 1.1813 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: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3152 6.1005 0.4393 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.048208 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5303 1.0596 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3129 1.5723 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.319333 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428549554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.193973884 = 26.1819682182 sum_i Sigma_oo(i)*n(i)/2= 81.9697794856 *n/2= 81.9704849127 :EORB -0.702134232242 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326117575 Ry :2S 001: 2S -431.308903190 Ry :2PP001: 2P* -406.201537852 Ry :2P 001: 2P -378.143616929 Ry :3S 001: 3S -90.233288008 Ry :3PP001: 3P* -79.700434432 Ry :3P 001: 3P -74.277006036 Ry :3DD001: 3D* -55.807611106 Ry :3D 001: 3D -54.651603832 Ry :4S 001: 4S -16.878562769 Ry :4PP001: 4P* -13.050471238 Ry :4P 001: 4P -11.920315797 Ry :4DD001: 4D* -5.670576769 Ry :4D 001: 4D -5.478510367 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280378098 Ry :2S 002: 2S -59.204979444 Ry :2PP002: 2P* -50.907151132 Ry :2P 002: 2P -49.989731796 Ry :3S 002: 3S -5.873692297 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.741 0.000 0.000 -452.741 :1S 003: 1S -860.107255609 Ry :2S 003: 2S -108.239907951 Ry :2PP003: 2P* -96.596438194 Ry :2P 003: 2P -93.909156464 Ry :3S 003: 3S -12.997102159 Ry :3PP003: 3P* -9.086073806 Ry :3P 003: 3P -8.717032719 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903150 0.000000 485343.552155 485746.455305 :RTO002: 2 6.066654 0.000000 15302.947498 15309.014152 :RTO003: 3 40.994357 0.000000 36570.167480 36611.161837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351105 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351130 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000026 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000013 :DIS : CHARGE DISTANCE ( 0.0000026 for atom 2 spin 1) 0.0000018 :BIG check (qbig,qrms,qtot) 0.862D-06 0.138D-05 0.185D-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 15.66601 DISTAN 0.0000014 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000010 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.277D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.2901 Expected 0.2275 Next 0.5846 All 0.2600 :INFO : Bounds 0.400D+00 0.200D+00 0.171D+00 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 2.765 RED 0.290 PRED 0.228 NEXT 0.585 :INFO : DMIXM and Projections 0.171D+00 0.585D+00 :DIRP : |BROYD|= 0.715D-05 |PRATT|= 0.359D-05 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.198D-04 |PRATT|= 0.845D-05 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551378 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697459 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987629 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.446 0.000 0.000 121.446 partial forces TOTAL FORCE 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 0.000 121.446 partial forces TOTAL FORCE WITH 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 121.446000000 partial forces ------- Ba122.scf0 -------- --------- :ITE813:813. 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 = 0.17794E+00 :EFG001: EFG = -8.28122 *10**21 V / m**2 V20 TOT/SRF= -7.17175 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14061 0.00000 0.00000 4.14061 0.00000 0.00000 0.00000 4.14061 0.00000 0.00000 4.14061 0.00000 0.00000 0.00000 -8.28122 0.00000 0.00000 -8.28122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98975 *10**21 V / m**2 V20 TOT/SRF= 0.85715 -0.03011 V22 TOT/SRF= 0.00000 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 0.98975 0.00000 0.00000 0.98975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33280 *10**21 V / m**2 V20 TOT/SRF= -0.28822 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16640 0.00000 0.00000 0.16640 0.00000 0.00000 0.00000 0.16640 0.00000 0.00000 0.16640 0.00000 0.00000 0.00000 -0.33280 0.00000 0.00000 -0.33280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.181 0.000 0.000 574.181 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115572E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115572E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034292E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034292E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855188E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855188E-03 :DEN : DENSITY INTEGRALS = -12241.301837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846060 -3.3846060 -3.3796027 -3.3796027 -3.3761751 :EIG00006: -3.3750929 -2.0034102 -2.0033911 -2.0033911 -2.0033811 :EIG00011: -2.0033811 -2.0033476 -2.0025172 -2.0024503 -2.0023903 :EIG00016: -2.0023029 -1.4609799 -0.4018969 -0.3579264 -0.3579264 :EIG00021: -0.3150748 -0.1766888 0.1965387 0.2982456 0.3117810 :EIG00026: 0.3117810 0.3519867 0.3781703 0.3781703 0.4544133 :EIG00031: 0.4584526 0.4972076 0.5176733 0.5176733 0.5411280 :EIG00036: 0.6198628 0.7191313 0.7258006 0.7258006 0.7897303 :EIG00041: 0.8521898 0.8796987 0.9022685 0.9595754 0.9595754 :EIG00046: 0.9782514 1.1288735 1.1330302 1.1330302 1.1675136 :EIG00051: 1.1895011 1.1950569 1.1958879 1.1958879 1.2329161 :EIG00056: 1.2329161 1.2870390 1.4078188 1.4078188 1.4771435 :EIG00061: 1.5350411 1.5642080 1.5783703 1.5903986 1.5903986 :EIG00066: 1.6492395 1.8969213 1.9007220 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303508 0.344915 2.00000000 :BAN00027: 27 0.318804 0.361859 2.00000000 :BAN00028: 28 0.335114 0.394424 2.00000000 :BAN00029: 29 0.367891 0.420322 2.00000000 :BAN00030: 30 0.402654 0.457683 2.00000000 :BAN00031: 31 0.412048 0.497303 2.00000000 :BAN00032: 32 0.426005 0.502799 2.00000000 :BAN00033: 33 0.449973 0.531633 1.94034616 :BAN00034: 34 0.462554 0.532381 1.86426227 :BAN00035: 35 0.479488 0.606043 0.12724077 :BAN00036: 36 0.486303 0.633007 0.06815079 :BAN00037: 37 0.561459 0.719131 0.00000000 :BAN00038: 38 0.568792 0.725801 0.00000000 :BAN00039: 39 0.688437 0.842997 0.00000000 :BAN00040: 40 0.754780 0.907263 0.00000000 :BAN00041: 41 0.839224 0.960707 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1992 0.3788 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.195285 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1751 0.0268 2.1248 4.3082 0.0000 1.2759 1.2659 1.1830 2.4503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3694 0.3154 6.0989 0.4395 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.318693 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803776 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3132 1.5728 0.3163 0.0572 0.4213 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.298132 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425461731 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1618366886 = 26.1781932997 sum_i Sigma_oo(i)*n(i)/2= 81.9461686677 *n/2= 81.9427926582 :EORB -0.70278762656 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326117469 Ry :2S 001: 2S -431.308903059 Ry :2PP001: 2P* -406.201537727 Ry :2P 001: 2P -378.143616802 Ry :3S 001: 3S -90.233287818 Ry :3PP001: 3P* -79.700434245 Ry :3P 001: 3P -74.277005847 Ry :3DD001: 3D* -55.807610924 Ry :3D 001: 3D -54.651603649 Ry :4S 001: 4S -16.878562544 Ry :4PP001: 4P* -13.050471013 Ry :4P 001: 4P -11.920315571 Ry :4DD001: 4D* -5.670576543 Ry :4D 001: 4D -5.478510141 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280378025 Ry :2S 002: 2S -59.204979499 Ry :2PP002: 2P* -50.907151167 Ry :2P 002: 2P -49.989731833 Ry :3S 002: 3S -5.873692533 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.735 0.000 0.000 -452.735 :1S 003: 1S -860.107255771 Ry :2S 003: 2S -108.239908151 Ry :2PP003: 2P* -96.596438393 Ry :2P 003: 2P -93.909156664 Ry :3S 003: 3S -12.997102219 Ry :3PP003: 3P* -9.086073866 Ry :3P 003: 3P -8.717032776 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.919318 0.000000 485343.552165 485746.471483 :RTO002: 2 6.067280 0.000000 15302.947494 15309.014775 :RTO003: 3 40.995085 0.000000 36570.167488 36611.162572 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335863 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551378 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697459 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004871 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011240 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004834 :DIS : CHARGE DISTANCE ( 0.0011240 for atom 2 spin 1) 0.0007404 :BIG check (qbig,qrms,qtot) 0.375D-03 0.568D-03 0.740D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66602 DISTAN 0.0001973 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003881 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.282D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 296.2617 Expected 0.5846 Next 0.0078 All 362.2215 :INFO : Bounds 0.855D-01 0.200D+00 0.128D+02 0.855D-01 :DIRM : MEMORY 8/8 RESCALE 2.817 RED 296.262 PRED 0.585 NEXT 0.008 :INFO : DMIXM and Projections 0.855D-01 0.783D-02 :DIRP : |BROYD|= 0.695D-04 |PRATT|= 0.250D-03 ANGLE= 77.1 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.154D-02 ANGLE= 95.0 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351090 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024416 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985188 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.446 0.000 0.000 121.446 partial forces TOTAL FORCE 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 0.000 121.446 partial forces TOTAL FORCE WITH 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 121.446000000 partial forces ------- Ba122.scf0 -------- --------- :ITE814:814. 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 = 0.17794E+00 :EFG001: EFG = -8.28306 *10**21 V / m**2 V20 TOT/SRF= -7.17334 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14153 0.00000 0.00000 4.14153 0.00000 0.00000 0.00000 4.14153 0.00000 0.00000 4.14153 0.00000 0.00000 0.00000 -8.28306 0.00000 0.00000 -8.28306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98900 *10**21 V / m**2 V20 TOT/SRF= 0.85650 -0.03010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49450 0.00000 0.00000 -0.49450 0.00000 0.00000 0.00000 -0.49450 0.00000 0.00000 -0.49450 0.00000 0.00000 0.00000 0.98900 0.00000 0.00000 0.98900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33424 *10**21 V / m**2 V20 TOT/SRF= -0.28946 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16712 0.00000 0.00000 0.16712 0.00000 0.00000 0.00000 0.16712 0.00000 0.00000 0.16712 0.00000 0.00000 0.00000 -0.33424 0.00000 0.00000 -0.33424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.118 0.000 0.000 574.118 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115843E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115843E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035157E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855203E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855203E-03 :DEN : DENSITY INTEGRALS = -12241.301757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846056 -3.3846056 -3.3796023 -3.3796023 -3.3761739 :EIG00006: -3.3750917 -2.0034120 -2.0033926 -2.0033926 -2.0033827 :EIG00011: -2.0033827 -2.0033494 -2.0025189 -2.0024519 -2.0023920 :EIG00016: -2.0023044 -1.4609787 -0.4018957 -0.3579253 -0.3579253 :EIG00021: -0.3150743 -0.1766884 0.1965393 0.2982462 0.3117817 :EIG00026: 0.3117817 0.3519873 0.3781708 0.3781708 0.4544142 :EIG00031: 0.4584536 0.4972080 0.5176742 0.5176742 0.5411283 :EIG00036: 0.6198639 0.7191314 0.7258009 0.7258009 0.7897313 :EIG00041: 0.8521911 0.8796998 0.9022695 0.9595763 0.9595763 :EIG00046: 0.9782521 1.1288747 1.1330311 1.1330311 1.1675145 :EIG00051: 1.1895020 1.1950579 1.1958889 1.1958889 1.2329167 :EIG00056: 1.2329167 1.2870399 1.4078197 1.4078197 1.4771450 :EIG00061: 1.5350424 1.5642088 1.5783712 1.5903995 1.5903995 :EIG00066: 1.6492404 1.8969224 1.9007231 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303508 0.344915 2.00000000 :BAN00027: 27 0.318805 0.361860 2.00000000 :BAN00028: 28 0.335114 0.394426 2.00000000 :BAN00029: 29 0.367891 0.420323 2.00000000 :BAN00030: 30 0.402655 0.457684 2.00000000 :BAN00031: 31 0.412049 0.497303 2.00000000 :BAN00032: 32 0.426005 0.502800 2.00000000 :BAN00033: 33 0.449974 0.531634 1.94034556 :BAN00034: 34 0.462555 0.532382 1.86426244 :BAN00035: 35 0.479489 0.606043 0.12724070 :BAN00036: 36 0.486304 0.633007 0.06815130 :BAN00037: 37 0.561460 0.719131 0.00000000 :BAN00038: 38 0.568792 0.725801 0.00000000 :BAN00039: 39 0.688438 0.842998 0.00000000 :BAN00040: 40 0.754781 0.907264 0.00000000 :BAN00041: 41 0.839225 0.960708 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072742 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1992 0.3788 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.195573 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1751 0.0268 2.1248 4.3082 0.0000 1.2759 1.2659 1.1830 2.4503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3694 0.3154 6.0989 0.4395 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.318929 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803779 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3132 1.5728 0.3163 0.0572 0.4213 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.298149 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425459379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1618366886 = 26.1781932997 sum_i Sigma_oo(i)*n(i)/2= 81.9461686677 *n/2= 81.9427926582 :EORB -0.70278762656 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326119329 Ry :2S 001: 2S -431.308904405 Ry :2PP001: 2P* -406.201539174 Ry :2P 001: 2P -378.143618215 Ry :3S 001: 3S -90.233288346 Ry :3PP001: 3P* -79.700434814 Ry :3P 001: 3P -74.277006373 Ry :3DD001: 3D* -55.807611558 Ry :3D 001: 3D -54.651604268 Ry :4S 001: 4S -16.878562169 Ry :4PP001: 4P* -13.050470615 Ry :4P 001: 4P -11.920315140 Ry :4DD001: 4D* -5.670576038 Ry :4D 001: 4D -5.478509625 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280380327 Ry :2S 002: 2S -59.204980235 Ry :2PP002: 2P* -50.907152130 Ry :2P 002: 2P -49.989732776 Ry :3S 002: 3S -5.873691848 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.730 0.000 0.000 -452.730 :1S 003: 1S -860.107256457 Ry :2S 003: 2S -108.239909001 Ry :2PP003: 2P* -96.596439176 Ry :2P 003: 2P -93.909157453 Ry :3S 003: 3S -12.997104065 Ry :3PP003: 3P* -9.086075679 Ry :3P 003: 3P -8.717034593 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.919333 0.000000 485343.552366 485746.471699 :RTO002: 2 6.067277 0.000000 15302.947519 15309.014796 :RTO003: 3 40.995113 0.000000 36570.167412 36611.162525 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507089 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351090 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024416 :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 = 0.0011218 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004875 :DIS : CHARGE DISTANCE ( 0.0011218 for atom 2 spin 1) 0.0007409 :BIG check (qbig,qrms,qtot) 0.374D-03 0.568D-03 0.741D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66600 DISTAN 0.0001964 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003887 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.288D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 0.9985 Expected 0.0078 Next 0.0026 All 1.0012 :INFO : Bounds 0.854D-01 0.200D+00 0.389D+02 0.854D-01 :DIRM : MEMORY 8/8 RESCALE 2.876 RED 0.998 PRED 0.008 NEXT 0.003 :INFO : DMIXM and Projections 0.854D-01 0.257D-02 :DIRP : |BROYD|= 0.707D-04 |PRATT|= 0.253D-03 ANGLE= 96.5 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.154D-02 ANGLE= 79.4 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551382 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697465 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351117 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024460 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985189 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.388 0.000 0.000 121.388 partial forces TOTAL FORCE 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 0.000 121.388 partial forces TOTAL FORCE WITH 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 121.388000000 partial forces ------- Ba122.scf0 -------- --------- :ITE815:815. 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 = 0.17794E+00 :EFG001: EFG = -8.28125 *10**21 V / m**2 V20 TOT/SRF= -7.17178 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14063 0.00000 0.00000 4.14063 0.00000 0.00000 0.00000 4.14063 0.00000 0.00000 4.14063 0.00000 0.00000 0.00000 -8.28125 0.00000 0.00000 -8.28125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98947 *10**21 V / m**2 V20 TOT/SRF= 0.85690 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49473 0.00000 0.00000 -0.49473 0.00000 0.00000 0.00000 -0.49473 0.00000 0.00000 -0.49473 0.00000 0.00000 0.00000 0.98947 0.00000 0.00000 0.98947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33289 *10**21 V / m**2 V20 TOT/SRF= -0.28829 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16644 0.00000 0.00000 0.16644 0.00000 0.00000 0.00000 0.16644 0.00000 0.00000 0.16644 0.00000 0.00000 0.00000 -0.33289 0.00000 0.00000 -0.33289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.166 0.000 0.000 574.166 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115561E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034344E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855183E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855183E-03 :DEN : DENSITY INTEGRALS = -12241.301841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846060 -3.3846060 -3.3796027 -3.3796027 -3.3761752 :EIG00006: -3.3750930 -2.0034108 -2.0033916 -2.0033916 -2.0033817 :EIG00011: -2.0033817 -2.0033481 -2.0025177 -2.0024509 -2.0023908 :EIG00016: -2.0023035 -1.4609793 -0.4018964 -0.3579259 -0.3579259 :EIG00021: -0.3150747 -0.1766886 0.1965387 0.2982456 0.3117810 :EIG00026: 0.3117810 0.3519866 0.3781703 0.3781703 0.4544132 :EIG00031: 0.4584525 0.4972076 0.5176733 0.5176733 0.5411279 :EIG00036: 0.6198629 0.7191313 0.7258006 0.7258006 0.7897304 :EIG00041: 0.8521900 0.8796988 0.9022686 0.9595756 0.9595756 :EIG00046: 0.9782517 1.1288735 1.1330306 1.1330306 1.1675142 :EIG00051: 1.1895016 1.1950576 1.1958884 1.1958884 1.2329162 :EIG00056: 1.2329162 1.2870390 1.4078191 1.4078191 1.4771436 :EIG00061: 1.5350413 1.5642082 1.5783704 1.5903988 1.5903988 :EIG00066: 1.6492397 1.8969216 1.9007222 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303508 0.344915 2.00000000 :BAN00027: 27 0.318804 0.361859 2.00000000 :BAN00028: 28 0.335114 0.394424 2.00000000 :BAN00029: 29 0.367891 0.420322 2.00000000 :BAN00030: 30 0.402654 0.457683 2.00000000 :BAN00031: 31 0.412048 0.497303 2.00000000 :BAN00032: 32 0.426005 0.502799 2.00000000 :BAN00033: 33 0.449973 0.531633 1.94034621 :BAN00034: 34 0.462554 0.532381 1.86426266 :BAN00035: 35 0.479488 0.606043 0.12724057 :BAN00036: 36 0.486303 0.633007 0.06815056 :BAN00037: 37 0.561459 0.719131 0.00000000 :BAN00038: 38 0.568792 0.725801 0.00000000 :BAN00039: 39 0.688437 0.842997 0.00000000 :BAN00040: 40 0.754780 0.907263 0.00000000 :BAN00041: 41 0.839225 0.960707 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072742 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1992 0.3788 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.195270 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1751 0.0268 2.1248 4.3082 0.0000 1.2759 1.2659 1.1830 2.4503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3694 0.3154 6.0989 0.4395 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.318658 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803776 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3132 1.5728 0.3163 0.0572 0.4213 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.298148 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425470038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1618366886 = 26.1781932997 sum_i Sigma_oo(i)*n(i)/2= 81.9461686677 *n/2= 81.9427926582 :EORB -0.70278762656 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326116489 Ry :2S 001: 2S -431.308902082 Ry :2PP001: 2P* -406.201536748 Ry :2P 001: 2P -378.143615823 Ry :3S 001: 3S -90.233286876 Ry :3PP001: 3P* -79.700433302 Ry :3P 001: 3P -74.277004905 Ry :3DD001: 3D* -55.807609977 Ry :3D 001: 3D -54.651602702 Ry :4S 001: 4S -16.878561706 Ry :4PP001: 4P* -13.050470181 Ry :4P 001: 4P -11.920314748 Ry :4DD001: 4D* -5.670575739 Ry :4D 001: 4D -5.478509339 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280377285 Ry :2S 002: 2S -59.204978952 Ry :2PP002: 2P* -50.907150584 Ry :2P 002: 2P -49.989731253 Ry :3S 002: 3S -5.873692555 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.728 0.000 0.000 -452.728 :1S 003: 1S -860.107257490 Ry :2S 003: 2S -108.239909699 Ry :2PP003: 2P* -96.596439985 Ry :2P 003: 2P -93.909158249 Ry :3S 003: 3S -12.997102851 Ry :3PP003: 3P* -9.086074487 Ry :3P 003: 3P -8.717033378 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.919282 0.000000 485343.552147 485746.471429 :RTO002: 2 6.067283 0.000000 15302.947480 15309.014762 :RTO003: 3 40.995086 0.000000 36570.167518 36611.162604 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507105 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335875 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551382 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697465 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351117 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024460 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004860 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011221 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004823 :DIS : CHARGE DISTANCE ( 0.0011221 for atom 2 spin 1) 0.0007390 :BIG check (qbig,qrms,qtot) 0.374D-03 0.567D-03 0.739D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66603 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003878 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 0.9999 Expected 0.0026 Next 0.0066 All 0.9978 :INFO : Bounds 0.856D-01 0.200D+00 0.151D+02 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 2.948 RED 1.000 PRED 0.003 NEXT 0.007 :INFO : DMIXM and Projections 0.856D-01 0.660D-02 :DIRP : |BROYD|= 0.118D-04 |PRATT|= 0.261D-03 ANGLE= 110.8 DEGREES :DIRB : |BROYD|= 0.860D-04 |PRATT|= 0.154D-02 ANGLE= 109.4 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697453 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351108 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024478 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985189 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.438 0.000 0.000 121.438 partial forces TOTAL FORCE 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 0.000 121.438 partial forces TOTAL FORCE WITH 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 121.438000000 partial forces ------- Ba122.scf0 -------- --------- :ITE816:816. 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 = 0.17794E+00 :EFG001: EFG = -8.28118 *10**21 V / m**2 V20 TOT/SRF= -7.17171 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14059 0.00000 0.00000 4.14059 0.00000 0.00000 0.00000 4.14059 0.00000 0.00000 4.14059 0.00000 0.00000 0.00000 -8.28118 0.00000 0.00000 -8.28118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98919 *10**21 V / m**2 V20 TOT/SRF= 0.85667 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49460 0.00000 0.00000 -0.49460 0.00000 0.00000 0.00000 -0.49460 0.00000 0.00000 -0.49460 0.00000 0.00000 0.00000 0.98919 0.00000 0.00000 0.98919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33295 *10**21 V / m**2 V20 TOT/SRF= -0.28834 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16648 0.00000 0.00000 0.16648 0.00000 0.00000 0.00000 0.16648 0.00000 0.00000 0.16648 0.00000 0.00000 0.00000 -0.33295 0.00000 0.00000 -0.33295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.171 0.000 0.000 574.171 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115608E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034323E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855149E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855149E-03 :DEN : DENSITY INTEGRALS = -12241.301952 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846055 -3.3846055 -3.3796022 -3.3796022 -3.3761747 :EIG00006: -3.3750926 -2.0034093 -2.0033902 -2.0033902 -2.0033802 :EIG00011: -2.0033802 -2.0033467 -2.0025162 -2.0024495 -2.0023893 :EIG00016: -2.0023020 -1.4609799 -0.4018967 -0.3579265 -0.3579265 :EIG00021: -0.3150743 -0.1766882 0.1965390 0.2982458 0.3117813 :EIG00026: 0.3117813 0.3519869 0.3781706 0.3781706 0.4544136 :EIG00031: 0.4584529 0.4972079 0.5176735 0.5176735 0.5411284 :EIG00036: 0.6198629 0.7191318 0.7258011 0.7258011 0.7897305 :EIG00041: 0.8521900 0.8796989 0.9022687 0.9595754 0.9595754 :EIG00046: 0.9782515 1.1288736 1.1330302 1.1330302 1.1675137 :EIG00051: 1.1895011 1.1950571 1.1958879 1.1958879 1.2329164 :EIG00056: 1.2329164 1.2870393 1.4078189 1.4078189 1.4771437 :EIG00061: 1.5350413 1.5642082 1.5783706 1.5903986 1.5903986 :EIG00066: 1.6492396 1.8969216 1.9007221 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303508 0.344915 2.00000000 :BAN00027: 27 0.318805 0.361860 2.00000000 :BAN00028: 28 0.335114 0.394425 2.00000000 :BAN00029: 29 0.367891 0.420322 2.00000000 :BAN00030: 30 0.402654 0.457683 2.00000000 :BAN00031: 31 0.412048 0.497303 2.00000000 :BAN00032: 32 0.426005 0.502799 2.00000000 :BAN00033: 33 0.449973 0.531633 1.94034642 :BAN00034: 34 0.462554 0.532381 1.86426232 :BAN00035: 35 0.479488 0.606043 0.12724071 :BAN00036: 36 0.486303 0.633007 0.06815056 :BAN00037: 37 0.561460 0.719132 0.00000000 :BAN00038: 38 0.568792 0.725801 0.00000000 :BAN00039: 39 0.688437 0.842997 0.00000000 :BAN00040: 40 0.754780 0.907263 0.00000000 :BAN00041: 41 0.839225 0.960707 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1992 0.3788 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.195225 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1751 0.0268 2.1248 4.3082 0.0000 1.2759 1.2659 1.1830 2.4503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3694 0.3154 6.0989 0.4395 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.318644 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3132 1.5728 0.3163 0.0572 0.4213 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.298137 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425429219 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1618366886 = 26.1781932997 sum_i Sigma_oo(i)*n(i)/2= 81.9461686677 *n/2= 81.9427926582 :EORB -0.70278762656 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326116990 Ry :2S 001: 2S -431.308902639 Ry :2PP001: 2P* -406.201537293 Ry :2P 001: 2P -378.143616373 Ry :3S 001: 3S -90.233287533 Ry :3PP001: 3P* -79.700433954 Ry :3P 001: 3P -74.277005562 Ry :3DD001: 3D* -55.807610620 Ry :3D 001: 3D -54.651603348 Ry :4S 001: 4S -16.878562432 Ry :4PP001: 4P* -13.050470908 Ry :4P 001: 4P -11.920315476 Ry :4DD001: 4D* -5.670576467 Ry :4D 001: 4D -5.478510068 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280375226 Ry :2S 002: 2S -59.204977260 Ry :2PP002: 2P* -50.907148832 Ry :2P 002: 2P -49.989729507 Ry :3S 002: 3S -5.873691995 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.734 0.000 0.000 -452.734 :1S 003: 1S -860.107255444 Ry :2S 003: 2S -108.239907848 Ry :2PP003: 2P* -96.596438102 Ry :2P 003: 2P -93.909156371 Ry :3S 003: 3S -12.997101331 Ry :3PP003: 3P* -9.086072973 Ry :3P 003: 3P -8.717031870 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.919331 0.000000 485343.552127 485746.471458 :RTO002: 2 6.067287 0.000000 15302.947453 15309.014740 :RTO003: 3 40.995063 0.000000 36570.167511 36611.162573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703494 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335869 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351108 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024478 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011204 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004790 :DIS : CHARGE DISTANCE ( 0.0011204 for atom 2 spin 1) 0.0007374 :BIG check (qbig,qrms,qtot) 0.373D-03 0.566D-03 0.737D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66602 DISTAN 0.0001970 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003884 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 1.0013 Expected 0.0066 Next 0.0020 All 1.0017 :INFO : Bounds 0.855D-01 0.200D+00 0.491D+02 0.855D-01 :DIRM : MEMORY 8/8 RESCALE 3.093 RED 1.001 PRED 0.007 NEXT 0.002 :INFO : DMIXM and Projections 0.855D-01 0.204D-02 :DIRP : |BROYD|= 0.144D-04 |PRATT|= 0.273D-03 ANGLE= 88.9 DEGREES :DIRB : |BROYD|= 0.950D-04 |PRATT|= 0.154D-02 ANGLE= 73.6 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697459 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985189 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.437 0.000 0.000 121.437 partial forces TOTAL FORCE 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 0.000 121.437 partial forces TOTAL FORCE WITH 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 121.437000000 partial forces ------- Ba122.scf0 -------- --------- :ITE817:817. 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 = 0.17794E+00 :EFG001: EFG = -8.28134 *10**21 V / m**2 V20 TOT/SRF= -7.17185 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14067 0.00000 0.00000 4.14067 0.00000 0.00000 0.00000 4.14067 0.00000 0.00000 4.14067 0.00000 0.00000 0.00000 -8.28134 0.00000 0.00000 -8.28134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98980 *10**21 V / m**2 V20 TOT/SRF= 0.85719 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49490 0.00000 0.00000 -0.49490 0.00000 0.00000 0.00000 -0.49490 0.00000 0.00000 -0.49490 0.00000 0.00000 0.00000 0.98980 0.00000 0.00000 0.98980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33280 *10**21 V / m**2 V20 TOT/SRF= -0.28821 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16640 0.00000 0.00000 0.16640 0.00000 0.00000 0.00000 0.16640 0.00000 0.00000 0.16640 0.00000 0.00000 0.00000 -0.33280 0.00000 0.00000 -0.33280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.193 0.000 0.000 574.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115568E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034318E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855206E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855206E-03 :DEN : DENSITY INTEGRALS = -12241.301873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846060 -3.3846060 -3.3796027 -3.3796027 -3.3761751 :EIG00006: -3.3750929 -2.0034099 -2.0033907 -2.0033907 -2.0033807 :EIG00011: -2.0033807 -2.0033472 -2.0025168 -2.0024500 -2.0023899 :EIG00016: -2.0023025 -1.4609798 -0.4018969 -0.3579264 -0.3579264 :EIG00021: -0.3150747 -0.1766887 0.1965388 0.2982456 0.3117811 :EIG00026: 0.3117811 0.3519866 0.3781703 0.3781703 0.4544133 :EIG00031: 0.4584526 0.4972076 0.5176733 0.5176733 0.5411280 :EIG00036: 0.6198628 0.7191314 0.7258007 0.7258007 0.7897303 :EIG00041: 0.8521898 0.8796987 0.9022685 0.9595754 0.9595754 :EIG00046: 0.9782515 1.1288735 1.1330302 1.1330302 1.1675137 :EIG00051: 1.1895012 1.1950570 1.1958879 1.1958879 1.2329162 :EIG00056: 1.2329162 1.2870391 1.4078188 1.4078188 1.4771435 :EIG00061: 1.5350411 1.5642081 1.5783704 1.5903986 1.5903986 :EIG00066: 1.6492395 1.8969213 1.9007220 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303508 0.344915 2.00000000 :BAN00027: 27 0.318804 0.361859 2.00000000 :BAN00028: 28 0.335114 0.394424 2.00000000 :BAN00029: 29 0.367891 0.420322 2.00000000 :BAN00030: 30 0.402654 0.457683 2.00000000 :BAN00031: 31 0.412048 0.497303 2.00000000 :BAN00032: 32 0.426005 0.502799 2.00000000 :BAN00033: 33 0.449973 0.531633 1.94034630 :BAN00034: 34 0.462554 0.532381 1.86426221 :BAN00035: 35 0.479488 0.606043 0.12724074 :BAN00036: 36 0.486303 0.633007 0.06815075 :BAN00037: 37 0.561459 0.719131 0.00000000 :BAN00038: 38 0.568792 0.725801 0.00000000 :BAN00039: 39 0.688437 0.842997 0.00000000 :BAN00040: 40 0.754780 0.907263 0.00000000 :BAN00041: 41 0.839225 0.960707 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1992 0.3788 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.195283 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1751 0.0268 2.1248 4.3082 0.0000 1.2759 1.2659 1.1830 2.4503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3694 0.3154 6.0989 0.4395 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.318696 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3132 1.5728 0.3163 0.0572 0.4213 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.298129 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425452896 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1618366886 = 26.1781932997 sum_i Sigma_oo(i)*n(i)/2= 81.9461686677 *n/2= 81.9427926582 :EORB -0.70278762656 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326116967 Ry :2S 001: 2S -431.308902621 Ry :2PP001: 2P* -406.201537274 Ry :2P 001: 2P -378.143616355 Ry :3S 001: 3S -90.233287515 Ry :3PP001: 3P* -79.700433936 Ry :3P 001: 3P -74.277005544 Ry :3DD001: 3D* -55.807610603 Ry :3D 001: 3D -54.651603330 Ry :4S 001: 4S -16.878562390 Ry :4PP001: 4P* -13.050470863 Ry :4P 001: 4P -11.920315428 Ry :4DD001: 4D* -5.670576413 Ry :4D 001: 4D -5.478510013 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280377673 Ry :2S 002: 2S -59.204979274 Ry :2PP002: 2P* -50.907150922 Ry :2P 002: 2P -49.989731589 Ry :3S 002: 3S -5.873692490 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.742 0.000 0.000 -452.742 :1S 003: 1S -860.107255672 Ry :2S 003: 2S -108.239907974 Ry :2PP003: 2P* -96.596438233 Ry :2P 003: 2P -93.909156501 Ry :3S 003: 3S -12.997101853 Ry :3PP003: 3P* -9.086073503 Ry :3P 003: 3P -8.717032411 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.919314 0.000000 485343.552131 485746.471445 :RTO002: 2 6.067282 0.000000 15302.947490 15309.014772 :RTO003: 3 40.995078 0.000000 36570.167491 36611.162569 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697459 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011234 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004825 :DIS : CHARGE DISTANCE ( 0.0011234 for atom 2 spin 1) 0.0007398 :BIG check (qbig,qrms,qtot) 0.374D-03 0.568D-03 0.740D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66602 DISTAN 0.0001971 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003879 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 0.9996 Expected 0.0020 Next 0.0034 All 0.9987 :INFO : Bounds 0.856D-01 0.200D+00 0.295D+02 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 3.268 RED 1.000 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.856D-01 0.338D-02 :DIRP : |BROYD|= 0.153D-04 |PRATT|= 0.289D-03 ANGLE= 116.3 DEGREES :DIRB : |BROYD|= 0.286D-04 |PRATT|= 0.154D-02 ANGLE= 116.2 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551369 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351136 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985188 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.451 0.000 0.000 121.451 partial forces TOTAL FORCE 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 0.000 121.451 partial forces TOTAL FORCE WITH 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 121.451000000 partial forces ------- Ba122.scf0 -------- --------- :ITE818:818. 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 = 0.17794E+00 :EFG001: EFG = -8.28149 *10**21 V / m**2 V20 TOT/SRF= -7.17198 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14075 0.00000 0.00000 4.14075 0.00000 0.00000 0.00000 4.14075 0.00000 0.00000 4.14075 0.00000 0.00000 0.00000 -8.28149 0.00000 0.00000 -8.28149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.99008 *10**21 V / m**2 V20 TOT/SRF= 0.85743 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49504 0.00000 0.00000 -0.49504 0.00000 0.00000 0.00000 -0.49504 0.00000 0.00000 -0.49504 0.00000 0.00000 0.00000 0.99008 0.00000 0.00000 0.99008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33273 *10**21 V / m**2 V20 TOT/SRF= -0.28815 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16636 0.00000 0.00000 0.16636 0.00000 0.00000 0.00000 0.16636 0.00000 0.00000 0.16636 0.00000 0.00000 0.00000 -0.33273 0.00000 0.00000 -0.33273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.215 0.000 0.000 574.215 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115589E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034298E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855221E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855221E-03 :DEN : DENSITY INTEGRALS = -12241.301792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846061 -3.3846061 -3.3796028 -3.3796028 -3.3761748 :EIG00006: -3.3750926 -2.0034111 -2.0033919 -2.0033919 -2.0033819 :EIG00011: -2.0033819 -2.0033484 -2.0025180 -2.0024512 -2.0023911 :EIG00016: -2.0023037 -1.4609798 -0.4018970 -0.3579263 -0.3579263 :EIG00021: -0.3150750 -0.1766890 0.1965387 0.2982454 0.3117810 :EIG00026: 0.3117810 0.3519865 0.3781701 0.3781701 0.4544135 :EIG00031: 0.4584528 0.4972074 0.5176733 0.5176733 0.5411279 :EIG00036: 0.6198630 0.7191313 0.7258006 0.7258006 0.7897301 :EIG00041: 0.8521898 0.8796987 0.9022682 0.9595752 0.9595752 :EIG00046: 0.9782516 1.1288735 1.1330303 1.1330303 1.1675137 :EIG00051: 1.1895012 1.1950569 1.1958878 1.1958878 1.2329160 :EIG00056: 1.2329160 1.2870391 1.4078187 1.4078187 1.4771432 :EIG00061: 1.5350410 1.5642079 1.5783701 1.5903987 1.5903987 :EIG00066: 1.6492396 1.8969210 1.9007218 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303508 0.344914 2.00000000 :BAN00027: 27 0.318804 0.361859 2.00000000 :BAN00028: 28 0.335114 0.394424 2.00000000 :BAN00029: 29 0.367890 0.420322 2.00000000 :BAN00030: 30 0.402654 0.457683 2.00000000 :BAN00031: 31 0.412048 0.497303 2.00000000 :BAN00032: 32 0.426005 0.502799 2.00000000 :BAN00033: 33 0.449973 0.531633 1.94034637 :BAN00034: 34 0.462554 0.532381 1.86426164 :BAN00035: 35 0.479488 0.606043 0.12724083 :BAN00036: 36 0.486303 0.633007 0.06815117 :BAN00037: 37 0.561459 0.719131 0.00000000 :BAN00038: 38 0.568792 0.725801 0.00000000 :BAN00039: 39 0.688437 0.842997 0.00000000 :BAN00040: 40 0.754780 0.907263 0.00000000 :BAN00041: 41 0.839225 0.960707 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1992 0.3788 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.195297 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1751 0.0268 2.1248 4.3082 0.0000 1.2759 1.2659 1.1830 2.4503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3694 0.3154 6.0989 0.4395 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.318782 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803776 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3132 1.5728 0.3163 0.0572 0.4213 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.298121 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425479909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1618366886 = 26.1781932997 sum_i Sigma_oo(i)*n(i)/2= 81.9461686677 *n/2= 81.9427926582 :EORB -0.70278762656 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326116477 Ry :2S 001: 2S -431.308902218 Ry :2PP001: 2P* -406.201536853 Ry :2P 001: 2P -378.143615939 Ry :3S 001: 3S -90.233287263 Ry :3PP001: 3P* -79.700433677 Ry :3P 001: 3P -74.277005292 Ry :3DD001: 3D* -55.807610331 Ry :3D 001: 3D -54.651603061 Ry :4S 001: 4S -16.878562282 Ry :4PP001: 4P* -13.050470760 Ry :4P 001: 4P -11.920315330 Ry :4DD001: 4D* -5.670576327 Ry :4D 001: 4D -5.478509928 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280377535 Ry :2S 002: 2S -59.204979236 Ry :2PP002: 2P* -50.907150873 Ry :2P 002: 2P -49.989731542 Ry :3S 002: 3S -5.873692444 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.753 0.000 0.000 -452.753 :1S 003: 1S -860.107258335 Ry :2S 003: 2S -108.239910161 Ry :2PP003: 2P* -96.596440504 Ry :2P 003: 2P -93.909158761 Ry :3S 003: 3S -12.997103104 Ry :3PP003: 3P* -9.086074747 Ry :3P 003: 3P -8.717033639 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.919305 0.000000 485343.552097 485746.471402 :RTO002: 2 6.067281 0.000000 15302.947492 15309.014774 :RTO003: 3 40.995090 0.000000 36570.167514 36611.162604 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335857 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551369 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351136 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011246 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004840 :DIS : CHARGE DISTANCE ( 0.0011246 for atom 2 spin 1) 0.0007409 :BIG check (qbig,qrms,qtot) 0.375D-03 0.569D-03 0.741D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66600 DISTAN 0.0001976 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003883 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 1.0017 Expected 0.0034 Next 0.0018 All 1.0011 :INFO : Bounds 0.855D-01 0.200D+00 0.556D+02 0.855D-01 :DIRM : MEMORY 8/8 RESCALE 3.402 RED 1.002 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.855D-01 0.180D-02 :DIRP : |BROYD|= 0.264D-04 |PRATT|= 0.302D-03 ANGLE= 65.8 DEGREES :DIRB : |BROYD|= 0.417D-04 |PRATT|= 0.154D-02 ANGLE= 63.8 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697462 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351120 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985189 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.462 0.000 0.000 121.462 partial forces TOTAL FORCE 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 0.000 121.462 partial forces TOTAL FORCE WITH 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 121.462000000 partial forces ------- Ba122.scf0 -------- --------- :ITE819:819. 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 = 0.17794E+00 :EFG001: EFG = -8.28115 *10**21 V / m**2 V20 TOT/SRF= -7.17168 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14057 0.00000 0.00000 4.14057 0.00000 0.00000 0.00000 4.14057 0.00000 0.00000 4.14057 0.00000 0.00000 0.00000 -8.28115 0.00000 0.00000 -8.28115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98964 *10**21 V / m**2 V20 TOT/SRF= 0.85705 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49482 0.00000 0.00000 -0.49482 0.00000 0.00000 0.00000 -0.49482 0.00000 0.00000 -0.49482 0.00000 0.00000 0.00000 0.98964 0.00000 0.00000 0.98964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33283 *10**21 V / m**2 V20 TOT/SRF= -0.28824 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16641 0.00000 0.00000 0.16641 0.00000 0.00000 0.00000 0.16641 0.00000 0.00000 0.16641 0.00000 0.00000 0.00000 -0.33283 0.00000 0.00000 -0.33283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.175 0.000 0.000 574.175 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115551E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115551E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034311E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855187E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855187E-03 :DEN : DENSITY INTEGRALS = -12241.301883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846060 -3.3846060 -3.3796028 -3.3796028 -3.3761755 :EIG00006: -3.3750933 -2.0034099 -2.0033907 -2.0033907 -2.0033807 :EIG00011: -2.0033807 -2.0033472 -2.0025168 -2.0024500 -2.0023899 :EIG00016: -2.0023025 -1.4609795 -0.4018966 -0.3579261 -0.3579261 :EIG00021: -0.3150747 -0.1766886 0.1965387 0.2982456 0.3117809 :EIG00026: 0.3117809 0.3519866 0.3781703 0.3781703 0.4544131 :EIG00031: 0.4584523 0.4972076 0.5176731 0.5176731 0.5411280 :EIG00036: 0.6198629 0.7191314 0.7258006 0.7258006 0.7897304 :EIG00041: 0.8521899 0.8796987 0.9022685 0.9595755 0.9595755 :EIG00046: 0.9782517 1.1288734 1.1330305 1.1330305 1.1675140 :EIG00051: 1.1895014 1.1950573 1.1958882 1.1958882 1.2329162 :EIG00056: 1.2329162 1.2870390 1.4078190 1.4078190 1.4771436 :EIG00061: 1.5350412 1.5642081 1.5783704 1.5903987 1.5903987 :EIG00066: 1.6492396 1.8969215 1.9007221 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303507 0.344915 2.00000000 :BAN00027: 27 0.318804 0.361859 2.00000000 :BAN00028: 28 0.335114 0.394424 2.00000000 :BAN00029: 29 0.367891 0.420322 2.00000000 :BAN00030: 30 0.402654 0.457683 2.00000000 :BAN00031: 31 0.412048 0.497303 2.00000000 :BAN00032: 32 0.426005 0.502799 2.00000000 :BAN00033: 33 0.449973 0.531633 1.94034634 :BAN00034: 34 0.462554 0.532381 1.86426292 :BAN00035: 35 0.479487 0.606043 0.12724051 :BAN00036: 36 0.486303 0.633007 0.06815023 :BAN00037: 37 0.561459 0.719131 0.00000000 :BAN00038: 38 0.568792 0.725801 0.00000000 :BAN00039: 39 0.688437 0.842997 0.00000000 :BAN00040: 40 0.754780 0.907263 0.00000000 :BAN00041: 41 0.839225 0.960707 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072742 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1992 0.3788 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.195266 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034474 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1751 0.0268 2.1248 4.3082 0.0000 1.2759 1.2658 1.1830 2.4503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3694 0.3154 6.0989 0.4395 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.318565 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3132 1.5728 0.3163 0.0572 0.4213 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.298140 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425455193 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1618366886 = 26.1781932997 sum_i Sigma_oo(i)*n(i)/2= 81.9461686677 *n/2= 81.9427926582 :EORB -0.70278762656 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326117109 Ry :2S 001: 2S -431.308902669 Ry :2PP001: 2P* -406.201537342 Ry :2P 001: 2P -378.143616415 Ry :3S 001: 3S -90.233287395 Ry :3PP001: 3P* -79.700433824 Ry :3P 001: 3P -74.277005424 Ry :3DD001: 3D* -55.807610505 Ry :3D 001: 3D -54.651603229 Ry :4S 001: 4S -16.878562115 Ry :4PP001: 4P* -13.050470584 Ry :4P 001: 4P -11.920315143 Ry :4DD001: 4D* -5.670576118 Ry :4D 001: 4D -5.478509716 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280377671 Ry :2S 002: 2S -59.204979255 Ry :2PP002: 2P* -50.907150901 Ry :2P 002: 2P -49.989731569 Ry :3S 002: 3S -5.873692677 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.732 0.000 0.000 -452.732 :1S 003: 1S -860.107255225 Ry :2S 003: 2S -108.239907733 Ry :2PP003: 2P* -96.596437958 Ry :2P 003: 2P -93.909156231 Ry :3S 003: 3S -12.997101845 Ry :3PP003: 3P* -9.086073492 Ry :3P 003: 3P -8.717032402 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.919298 0.000000 485343.552171 485746.471469 :RTO002: 2 6.067283 0.000000 15302.947485 15309.014768 :RTO003: 3 40.995079 0.000000 36570.167490 36611.162569 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507100 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703482 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551376 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697462 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351120 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004863 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011219 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004821 :DIS : CHARGE DISTANCE ( 0.0011219 for atom 2 spin 1) 0.0007388 :BIG check (qbig,qrms,qtot) 0.374D-03 0.567D-03 0.739D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66603 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003876 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 0.9972 Expected 0.0018 Next 0.0017 All 0.9981 :INFO : Bounds 0.857D-01 0.200D+00 0.598D+02 0.857D-01 :DIRM : MEMORY 8/8 RESCALE 3.567 RED 0.997 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.857D-01 0.167D-02 :DIRP : |BROYD|= 0.375D-05 |PRATT|= 0.316D-03 ANGLE= 32.8 DEGREES :DIRB : |BROYD|= 0.170D-04 |PRATT|= 0.155D-02 ANGLE= 37.6 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551378 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024463 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985189 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.443 0.000 0.000 121.443 partial forces TOTAL FORCE 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 0.000 121.443 partial forces TOTAL FORCE WITH 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 121.443000000 partial forces ------- Ba122.scf0 -------- --------- :ITE820:820. 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 = 0.17794E+00 :EFG001: EFG = -8.28109 *10**21 V / m**2 V20 TOT/SRF= -7.17164 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14055 0.00000 0.00000 4.14055 0.00000 0.00000 0.00000 4.14055 0.00000 0.00000 4.14055 0.00000 0.00000 0.00000 -8.28109 0.00000 0.00000 -8.28109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.98984 *10**21 V / m**2 V20 TOT/SRF= 0.85722 -0.03011 V22 TOT/SRF= 0.00000 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 0.98984 0.00000 0.00000 0.98984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33280 *10**21 V / m**2 V20 TOT/SRF= -0.28822 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16640 0.00000 0.00000 0.16640 0.00000 0.00000 0.00000 0.16640 0.00000 0.00000 0.16640 0.00000 0.00000 0.00000 -0.33280 0.00000 0.00000 -0.33280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.180 0.000 0.000 574.180 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115540E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115540E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034316E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034316E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855195E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855195E-03 :DEN : DENSITY INTEGRALS = -12241.301903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846059 -3.3846059 -3.3796027 -3.3796027 -3.3761762 :EIG00006: -3.3750940 -2.0034098 -2.0033907 -2.0033907 -2.0033807 :EIG00011: -2.0033807 -2.0033472 -2.0025168 -2.0024499 -2.0023898 :EIG00016: -2.0023025 -1.4609791 -0.4018964 -0.3579257 -0.3579257 :EIG00021: -0.3150748 -0.1766886 0.1965387 0.2982456 0.3117806 :EIG00026: 0.3117806 0.3519867 0.3781701 0.3781701 0.4544128 :EIG00031: 0.4584518 0.4972077 0.5176729 0.5176729 0.5411281 :EIG00036: 0.6198631 0.7191314 0.7258006 0.7258006 0.7897303 :EIG00041: 0.8521901 0.8796985 0.9022685 0.9595757 0.9595757 :EIG00046: 0.9782521 1.1288733 1.1330308 1.1330308 1.1675144 :EIG00051: 1.1895016 1.1950576 1.1958884 1.1958884 1.2329162 :EIG00056: 1.2329162 1.2870391 1.4078191 1.4078191 1.4771435 :EIG00061: 1.5350412 1.5642081 1.5783703 1.5903988 1.5903988 :EIG00066: 1.6492397 1.8969214 1.9007220 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303507 0.344914 2.00000000 :BAN00027: 27 0.318804 0.361859 2.00000000 :BAN00028: 28 0.335113 0.394424 2.00000000 :BAN00029: 29 0.367890 0.420322 2.00000000 :BAN00030: 30 0.402654 0.457682 2.00000000 :BAN00031: 31 0.412048 0.497303 2.00000000 :BAN00032: 32 0.426004 0.502799 2.00000000 :BAN00033: 33 0.449972 0.531632 1.94034652 :BAN00034: 34 0.462553 0.532380 1.86426393 :BAN00035: 35 0.479487 0.606043 0.12724012 :BAN00036: 36 0.486303 0.633007 0.06814942 :BAN00037: 37 0.561459 0.719131 0.00000000 :BAN00038: 38 0.568792 0.725801 0.00000000 :BAN00039: 39 0.688437 0.842997 0.00000000 :BAN00040: 40 0.754780 0.907263 0.00000000 :BAN00041: 41 0.839225 0.960707 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072742 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1992 0.3788 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.195260 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1751 0.0268 2.1248 4.3082 0.0000 1.2760 1.2658 1.1830 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3694 0.3154 6.0989 0.4395 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.318325 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3132 1.5728 0.3163 0.0572 0.4213 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.298143 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425457545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1618366886 = 26.1781932997 sum_i Sigma_oo(i)*n(i)/2= 81.9461686677 *n/2= 81.9427926582 :EORB -0.70278762656 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326116905 Ry :2S 001: 2S -431.308902436 Ry :2PP001: 2P* -406.201537115 Ry :2P 001: 2P -378.143616187 Ry :3S 001: 3S -90.233287108 Ry :3PP001: 3P* -79.700433540 Ry :3P 001: 3P -74.277005137 Ry :3DD001: 3D* -55.807610225 Ry :3D 001: 3D -54.651602949 Ry :4S 001: 4S -16.878561769 Ry :4PP001: 4P* -13.050470236 Ry :4P 001: 4P -11.920314793 Ry :4DD001: 4D* -5.670575762 Ry :4D 001: 4D -5.478509359 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280377339 Ry :2S 002: 2S -59.204979017 Ry :2PP002: 2P* -50.907150645 Ry :2P 002: 2P -49.989731314 Ry :3S 002: 3S -5.873692805 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.735 0.000 0.000 -452.735 :1S 003: 1S -860.107255068 Ry :2S 003: 2S -108.239907620 Ry :2PP003: 2P* -96.596437837 Ry :2P 003: 2P -93.909156111 Ry :3S 003: 3S -12.997101804 Ry :3PP003: 3P* -9.086073452 Ry :3P 003: 3P -8.717032363 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.919278 0.000000 485343.552184 485746.471462 :RTO002: 2 6.067286 0.000000 15302.947477 15309.014764 :RTO003: 3 40.995080 0.000000 36570.167488 36611.162568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703472 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335903 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551378 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697464 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024463 :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 = 0.0011201 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004817 :DIS : CHARGE DISTANCE ( 0.0011201 for atom 2 spin 1) 0.0007378 :BIG check (qbig,qrms,qtot) 0.373D-03 0.566D-03 0.738D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66603 DISTAN 0.0001966 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003870 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 0.9986 Expected 0.0017 Next 0.0027 All 0.9985 :INFO : Bounds 0.858D-01 0.200D+00 0.368D+02 0.858D-01 :DIRM : MEMORY 8/8 RESCALE 3.763 RED 0.999 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.858D-01 0.272D-02 :DIRP : |BROYD|= 0.328D-04 |PRATT|= 0.333D-03 ANGLE= 29.4 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.155D-02 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697481 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351085 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985189 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.445 0.000 0.000 121.445 partial forces TOTAL FORCE 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 0.000 121.445 partial forces TOTAL FORCE WITH 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 121.445000000 partial forces ------- Ba122.scf0 -------- --------- :ITE821:821. 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 = 0.17795E+00 :EFG001: EFG = -8.28063 *10**21 V / m**2 V20 TOT/SRF= -7.17124 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14032 0.00000 0.00000 4.14032 0.00000 0.00000 0.00000 4.14032 0.00000 0.00000 4.14032 0.00000 0.00000 0.00000 -8.28063 0.00000 0.00000 -8.28063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 0.99161 *10**21 V / m**2 V20 TOT/SRF= 0.85876 -0.03010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49581 0.00000 0.00000 -0.49581 0.00000 0.00000 0.00000 -0.49581 0.00000 0.00000 -0.49581 0.00000 0.00000 0.00000 0.99161 0.00000 0.00000 0.99161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.33258 *10**21 V / m**2 V20 TOT/SRF= -0.28802 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16629 0.00000 0.00000 0.16629 0.00000 0.00000 0.00000 0.16629 0.00000 0.00000 0.16629 0.00000 0.00000 0.00000 -0.33258 0.00000 0.00000 -0.33258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.230 0.000 0.000 574.230 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115448E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034378E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034378E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855273E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855273E-03 :DEN : DENSITY INTEGRALS = -12241.302068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77984 -0.77984 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77984 -0.74006 v5,v5c,v5x -1.51990 -0.77984 -0.74006 :VZERY:v0,v0c,v0x -1.84195 -1.07955 -0.76240 v5,v5c,v5x -1.84195 -1.07955 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846050 -3.3846050 -3.3796016 -3.3796016 -3.3761818 :EIG00006: -3.3750996 -2.0034095 -2.0033903 -2.0033903 -2.0033804 :EIG00011: -2.0033804 -2.0033469 -2.0025165 -2.0024496 -2.0023895 :EIG00016: -2.0023022 -1.4609760 -0.4018945 -0.3579223 -0.3579223 :EIG00021: -0.3150758 -0.1766890 0.1965384 0.2982457 0.3117784 :EIG00026: 0.3117784 0.3519870 0.3781684 0.3781684 0.4544102 :EIG00031: 0.4584479 0.4972088 0.5176708 0.5176708 0.5411293 :EIG00036: 0.6198653 0.7191318 0.7258000 0.7258000 0.7897300 :EIG00041: 0.8521912 0.8796969 0.9022680 0.9595768 0.9595768 :EIG00046: 0.9782552 1.1288720 1.1330337 1.1330337 1.1675172 :EIG00051: 1.1895032 1.1950601 1.1958906 1.1958906 1.2329162 :EIG00056: 1.2329162 1.2870401 1.4078198 1.4078198 1.4771429 :EIG00061: 1.5350417 1.5642079 1.5783698 1.5903999 1.5903999 :EIG00066: 1.6492407 1.8969203 1.9007213 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303505 0.344914 2.00000000 :BAN00027: 27 0.318802 0.361859 2.00000000 :BAN00028: 28 0.335112 0.394422 2.00000000 :BAN00029: 29 0.367889 0.420321 2.00000000 :BAN00030: 30 0.402652 0.457678 2.00000000 :BAN00031: 31 0.412045 0.497304 2.00000000 :BAN00032: 32 0.426003 0.502800 2.00000000 :BAN00033: 33 0.449970 0.531630 1.94034953 :BAN00034: 34 0.462550 0.532378 1.86427611 :BAN00035: 35 0.479484 0.606043 0.12723849 :BAN00036: 36 0.486302 0.633007 0.06814360 :BAN00037: 37 0.561458 0.719132 0.00000000 :BAN00038: 38 0.568791 0.725800 0.00000000 :BAN00039: 39 0.688439 0.842997 0.00000000 :BAN00040: 40 0.754782 0.907265 0.00000000 :BAN00041: 41 0.839227 0.960709 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00846 :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 = 0.60077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072734 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1992 0.3788 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.195207 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034492 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1751 0.0268 2.1248 4.3082 0.0000 1.2760 1.2658 1.1829 2.4504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0762 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3694 0.3154 6.0989 0.4395 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.316175 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803772 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3132 1.5728 0.3163 0.0572 0.4212 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.298180 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425476134 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1618366886 = 26.1781932997 sum_i Sigma_oo(i)*n(i)/2= 81.9461686677 *n/2= 81.9427926582 :EORB -0.70278762656 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326115115 Ry :2S 001: 2S -431.308900421 Ry :2PP001: 2P* -406.201535147 Ry :2P 001: 2P -378.143614202 Ry :3S 001: 3S -90.233284700 Ry :3PP001: 3P* -79.700431151 Ry :3P 001: 3P -74.277002729 Ry :3DD001: 3D* -55.807607869 Ry :3D 001: 3D -54.651600585 Ry :4S 001: 4S -16.878558918 Ry :4PP001: 4P* -13.050467370 Ry :4P 001: 4P -11.920311904 Ry :4DD001: 4D* -5.670572830 Ry :4D 001: 4D -5.478506420 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280374780 Ry :2S 002: 2S -59.204977112 Ry :2PP002: 2P* -50.907148607 Ry :2P 002: 2P -49.989729289 Ry :3S 002: 3S -5.873693849 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.758 0.000 0.000 -452.758 :1S 003: 1S -860.107253775 Ry :2S 003: 2S -108.239906655 Ry :2PP003: 2P* -96.596436815 Ry :2P 003: 2P -93.909155096 Ry :3S 003: 3S -12.997101434 Ry :3PP003: 3P* -9.086073085 Ry :3P 003: 3P -8.717032006 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.919116 0.000000 485343.552287 485746.471403 :RTO002: 2 6.067311 0.000000 15302.947420 15309.014731 :RTO003: 3 40.995085 0.000000 36570.167471 36611.162555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2506889 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336061 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697481 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351085 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004773 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011054 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004784 :DIS : CHARGE DISTANCE ( 0.0011054 for atom 2 spin 1) 0.0007290 :BIG check (qbig,qrms,qtot) 0.368D-03 0.559D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0001943 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003820 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 0.9878 Expected 0.0027 Next 0.1922 All 0.9873 :INFO : Bounds 0.869D-01 0.200D+00 0.520D+00 0.869D-01 :DIRM : MEMORY 8/8 RESCALE 4.137 RED 0.988 PRED 0.003 NEXT 0.192 :INFO : DMIXM and Projections 0.869D-01 0.192D+00 :DIRP : |BROYD|= 0.271D-02 |PRATT|= 0.367D-03 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.109D-01 |PRATT|= 0.156D-02 ANGLE= 36.0 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348644 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985193 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.472 0.000 0.000 121.472 partial forces TOTAL FORCE 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 0.000 121.472 partial forces TOTAL FORCE WITH 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 121.472000000 partial forces ------- Ba122.scf0 -------- --------- :ITE822:822. 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 = 0.17817E+00 :EFG001: EFG = -8.24873 *10**21 V / m**2 V20 TOT/SRF= -7.14361 -0.04154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12436 0.00000 0.00000 4.12436 0.00000 0.00000 0.00000 4.12436 0.00000 0.00000 4.12436 0.00000 0.00000 0.00000 -8.24873 0.00000 0.00000 -8.24873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51029E+00 :EFG002: EFG = 1.11880 *10**21 V / m**2 V20 TOT/SRF= 0.96891 -0.02993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55940 0.00000 0.00000 -0.55940 0.00000 0.00000 0.00000 -0.55940 0.00000 0.00000 -0.55940 0.00000 0.00000 0.00000 1.11880 0.00000 0.00000 1.11880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29688E+00 :EFG003: EFG = -0.31771 *10**21 V / m**2 V20 TOT/SRF= -0.27515 -0.00705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15886 0.00000 0.00000 0.15886 0.00000 0.00000 0.00000 0.15886 0.00000 0.00000 0.15886 0.00000 0.00000 0.00000 -0.31771 0.00000 0.00000 -0.31771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.444 0.000 0.000 577.444 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109301E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040569E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861211E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861211E-03 :DEN : DENSITY INTEGRALS = -12241.314355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77955 -0.77955 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51968 -0.77955 -0.74012 v5,v5c,v5x -1.51968 -0.77955 -0.74012 :VZERY:v0,v0c,v0x -1.84202 -1.07961 -0.76242 v5,v5c,v5x -1.84202 -1.07961 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845356 -3.3845356 -3.3795314 -3.3795314 -3.3766000 :EIG00006: -3.3755180 -2.0033735 -2.0033535 -2.0033535 -2.0033435 :EIG00011: -2.0033435 -2.0033109 -2.0024802 -2.0024130 -2.0023533 :EIG00016: -2.0022657 -1.4607527 -0.4017581 -0.3576828 -0.3576828 :EIG00021: -0.3151427 -0.1767042 0.1965213 0.2982574 0.3116156 :EIG00026: 0.3116156 0.3520142 0.3780526 0.3780526 0.4542136 :EIG00031: 0.4581513 0.4972931 0.5175147 0.5175147 0.5412194 :EIG00036: 0.6200205 0.7191599 0.7257582 0.7257582 0.7897092 :EIG00041: 0.8522697 0.8795795 0.9022371 0.9596575 0.9596575 :EIG00046: 0.9784789 1.1287788 1.1332411 1.1332411 1.1677192 :EIG00051: 1.1896208 1.1952402 1.1960438 1.1960438 1.2329205 :EIG00056: 1.2329205 1.2871082 1.4078750 1.4078750 1.4771058 :EIG00061: 1.5350739 1.5641983 1.5783380 1.5904785 1.5904785 :EIG00066: 1.6493129 1.8968515 1.9006743 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303348 0.344858 2.00000000 :BAN00027: 27 0.318688 0.361840 2.00000000 :BAN00028: 28 0.335011 0.394247 2.00000000 :BAN00029: 29 0.367800 0.420272 2.00000000 :BAN00030: 30 0.402547 0.457398 2.00000000 :BAN00031: 31 0.411877 0.497388 2.00000000 :BAN00032: 32 0.425925 0.502839 2.00000000 :BAN00033: 33 0.449857 0.531475 1.94046376 :BAN00034: 34 0.462337 0.532223 1.86494184 :BAN00035: 35 0.479272 0.606053 0.12698682 :BAN00036: 36 0.486221 0.633032 0.06760758 :BAN00037: 37 0.561383 0.719160 0.00000000 :BAN00038: 38 0.568732 0.725758 0.00000000 :BAN00039: 39 0.688569 0.842985 0.00000000 :BAN00040: 40 0.754906 0.907409 0.00000000 :BAN00041: 41 0.839359 0.960805 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00836 :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 = 0.60069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1989 0.3786 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.191867 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1761 0.0268 2.1248 4.3082 0.0000 1.2773 1.2644 1.1820 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: 0.0892 -0.2719 6.0636 -3.3408 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3153 6.0998 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.157370 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803553 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0168 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0029 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3130 1.5725 0.3162 0.0572 0.4211 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.300997 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426633744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1618366886 = 26.1781932997 sum_i Sigma_oo(i)*n(i)/2= 81.9461686677 *n/2= 81.9427926582 :EORB -0.70278762656 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325978151 Ry :2S 001: 2S -431.308748562 Ry :2PP001: 2P* -406.201386315 Ry :2P 001: 2P -378.143464328 Ry :3S 001: 3S -90.233107603 Ry :3PP001: 3P* -79.700255291 Ry :3P 001: 3P -74.276825599 Ry :3DD001: 3D* -55.807434064 Ry :3D 001: 3D -54.651426337 Ry :4S 001: 4S -16.878353541 Ry :4PP001: 4P* -13.050260971 Ry :4P 001: 4P -11.920104142 Ry :4DD001: 4D* -5.670362253 Ry :4D 001: 4D -5.478295407 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280207085 Ry :2S 002: 2S -59.204852609 Ry :2PP002: 2P* -50.907015126 Ry :2P 002: 2P -49.989596671 Ry :3S 002: 3S -5.873775888 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.296 0.000 0.000 -454.296 :1S 003: 1S -860.107153892 Ry :2S 003: 2S -108.239829191 Ry :2PP003: 2P* -96.596355546 Ry :2P 003: 2P -93.909074331 Ry :3S 003: 3S -12.997061467 Ry :3PP003: 3P* -9.086033391 Ry :3P 003: 3P -8.716992928 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.907450 0.000000 485343.558904 485746.466354 :RTO002: 2 6.069154 0.000000 15302.943374 15309.012527 :RTO003: 3 40.995123 0.000000 36570.166304 36611.161427 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2492865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348050 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348644 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001907 :DIS : CHARGE DISTANCE ( 0.0001907 for atom 3 spin 1) 0.0001502 :BIG check (qbig,qrms,qtot) 0.636D-04 0.109D-03 0.150D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66753 DISTAN 0.0000657 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000549 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 0.2598 Expected 0.1922 Next 0.9978 All 0.1587 :INFO : Bounds 0.174D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.858 RED 0.260 PRED 0.192 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.133D-03 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.287D-03 |PRATT|= 0.284D-03 ANGLE= 15.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348573 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985497 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.148 0.000 0.000 123.148 partial forces TOTAL FORCE 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 0.000 123.148 partial forces TOTAL FORCE WITH 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 123.148000000 partial forces ------- Ba122.scf0 -------- --------- :ITE823:823. 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 = 0.17816E+00 :EFG001: EFG = -8.24755 *10**21 V / m**2 V20 TOT/SRF= -7.14259 -0.04155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12378 0.00000 0.00000 4.12378 0.00000 0.00000 0.00000 4.12378 0.00000 0.00000 4.12378 0.00000 0.00000 0.00000 -8.24755 0.00000 0.00000 -8.24755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51030E+00 :EFG002: EFG = 1.11758 *10**21 V / m**2 V20 TOT/SRF= 0.96785 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55879 0.00000 0.00000 -0.55879 0.00000 0.00000 0.00000 -0.55879 0.00000 0.00000 -0.55879 0.00000 0.00000 0.00000 1.11758 0.00000 0.00000 1.11758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29689E+00 :EFG003: EFG = -0.31737 *10**21 V / m**2 V20 TOT/SRF= -0.27485 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15868 0.00000 0.00000 0.15868 0.00000 0.00000 0.00000 0.15868 0.00000 0.00000 0.15868 0.00000 0.00000 0.00000 -0.31737 0.00000 0.00000 -0.31737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.930 0.000 0.000 576.930 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109664E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109664E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041145E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861406E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861406E-03 :DEN : DENSITY INTEGRALS = -12241.314298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51969 -0.77957 -0.74012 v5,v5c,v5x -1.51969 -0.77957 -0.74012 :VZERY:v0,v0c,v0x -1.84202 -1.07961 -0.76241 v5,v5c,v5x -1.84202 -1.07961 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845347 -3.3845347 -3.3795305 -3.3795305 -3.3766075 :EIG00006: -3.3755256 -2.0033622 -2.0033430 -2.0033430 -2.0033330 :EIG00011: -2.0033330 -2.0032995 -2.0024689 -2.0024029 -2.0023420 :EIG00016: -2.0022555 -1.4607639 -0.4017639 -0.3576952 -0.3576952 :EIG00021: -0.3151338 -0.1766971 0.1965212 0.2982622 0.3116186 :EIG00026: 0.3116186 0.3520198 0.3780582 0.3780582 0.4542092 :EIG00031: 0.4581486 0.4972968 0.5175152 0.5175152 0.5412227 :EIG00036: 0.6200110 0.7191617 0.7257585 0.7257585 0.7897125 :EIG00041: 0.8522648 0.8795797 0.9022420 0.9596547 0.9596547 :EIG00046: 0.9784670 1.1287793 1.1332305 1.1332305 1.1677100 :EIG00051: 1.1896144 1.1952321 1.1960374 1.1960374 1.2329230 :EIG00056: 1.2329230 1.2871034 1.4078737 1.4078737 1.4771094 :EIG00061: 1.5350734 1.5642015 1.5783435 1.5904736 1.5904736 :EIG00066: 1.6493088 1.8968551 1.9006761 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303352 0.344862 2.00000000 :BAN00027: 27 0.318691 0.361846 2.00000000 :BAN00028: 28 0.335017 0.394249 2.00000000 :BAN00029: 29 0.367805 0.420275 2.00000000 :BAN00030: 30 0.402550 0.457396 2.00000000 :BAN00031: 31 0.411879 0.497392 2.00000000 :BAN00032: 32 0.425925 0.502836 2.00000000 :BAN00033: 33 0.449858 0.531476 1.94045962 :BAN00034: 34 0.462336 0.532224 1.86495510 :BAN00035: 35 0.479270 0.606049 0.12698657 :BAN00036: 36 0.486222 0.633029 0.06759871 :BAN00037: 37 0.561383 0.719162 0.00000000 :BAN00038: 38 0.568733 0.725759 0.00000000 :BAN00039: 39 0.688561 0.842984 0.00000000 :BAN00040: 40 0.754900 0.907401 0.00000000 :BAN00041: 41 0.839352 0.960802 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00836 :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 = 0.60067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071919 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1987 0.3783 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.236765 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035821 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1764 0.0268 2.1247 4.3083 0.0000 1.2798 1.2607 1.1827 2.4531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2719 6.0636 -3.3408 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3694 0.3151 6.1001 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.011857 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803414 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5724 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.339448 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429108105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2105704471 = 26.1843179359 sum_i Sigma_oo(i)*n(i)/2= 81.9845474933 *n/2= 81.8498861782 :EORB -0.681966893708 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325974271 Ry :2S 001: 2S -431.308746884 Ry :2PP001: 2P* -406.201384160 Ry :2P 001: 2P -378.143462336 Ry :3S 001: 3S -90.233110199 Ry :3PP001: 3P* -79.700257680 Ry :3P 001: 3P -74.276828204 Ry :3DD001: 3D* -55.807436086 Ry :3D 001: 3D -54.651428435 Ry :4S 001: 4S -16.878361025 Ry :4PP001: 4P* -13.050268632 Ry :4P 001: 4P -11.920112040 Ry :4DD001: 4D* -5.670370624 Ry :4D 001: 4D -5.478303852 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280229336 Ry :2S 002: 2S -59.204868631 Ry :2PP002: 2P* -50.907032148 Ry :2P 002: 2P -49.989613601 Ry :3S 002: 3S -5.873778401 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.017 0.000 0.000 -454.017 :1S 003: 1S -860.107150026 Ry :2S 003: 2S -108.239823603 Ry :2PP003: 2P* -96.596350333 Ry :2P 003: 2P -93.909069068 Ry :3S 003: 3S -12.997050705 Ry :3PP003: 3P* -9.086022630 Ry :3P 003: 3P -8.716982092 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898128 0.000000 485343.557797 485746.455925 :RTO002: 2 6.068419 0.000000 15302.943660 15309.012078 :RTO003: 3 40.991972 0.000000 36570.166437 36611.158409 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495629 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695250 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349347 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348573 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003006 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001047 :DIS : CHARGE DISTANCE ( 0.0009999 for atom 2 spin 1) 0.0005019 :BIG check (qbig,qrms,qtot) 0.333D-03 0.460D-03 0.502D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66745 DISTAN 0.0001472 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003212 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 4.4311 Expected 0.9978 Next 0.1780 All 5.2694 :INFO : Bounds 0.501D-01 0.200D+00 0.562D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.875 RED 4.431 PRED 0.998 NEXT 0.178 :INFO : DMIXM and Projections 0.501D-01 0.178D+00 :DIRP : |BROYD|= 0.146D-03 |PRATT|= 0.150D-03 ANGLE= 140.5 DEGREES :DIRB : |BROYD|= 0.575D-03 |PRATT|= 0.750D-03 ANGLE= 144.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348517 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025803 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.967351 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.913 0.000 0.000 122.913 partial forces TOTAL FORCE 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 0.000 122.913 partial forces TOTAL FORCE WITH 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 122.913000000 partial forces ------- Ba122.scf0 -------- --------- :ITE824:824. 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 = 0.17818E+00 :EFG001: EFG = -8.24640 *10**21 V / m**2 V20 TOT/SRF= -7.14159 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12320 0.00000 0.00000 4.12320 0.00000 0.00000 0.00000 4.12320 0.00000 0.00000 4.12320 0.00000 0.00000 0.00000 -8.24640 0.00000 0.00000 -8.24640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51029E+00 :EFG002: EFG = 1.12483 *10**21 V / m**2 V20 TOT/SRF= 0.97413 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56242 0.00000 0.00000 -0.56242 0.00000 0.00000 0.00000 -0.56242 0.00000 0.00000 -0.56242 0.00000 0.00000 0.00000 1.12483 0.00000 0.00000 1.12483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29688E+00 :EFG003: EFG = -0.31664 *10**21 V / m**2 V20 TOT/SRF= -0.27422 -0.00705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15832 0.00000 0.00000 0.15832 0.00000 0.00000 0.00000 0.15832 0.00000 0.00000 0.15832 0.00000 0.00000 0.00000 -0.31664 0.00000 0.00000 -0.31664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.368 0.000 0.000 577.368 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109149E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109149E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041102E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041102E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861633E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861633E-03 :DEN : DENSITY INTEGRALS = -12241.315218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77954 -0.77954 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51967 -0.77954 -0.74013 v5,v5c,v5x -1.51967 -0.77954 -0.74013 :VZERY:v0,v0c,v0x -1.84203 -1.07961 -0.76242 v5,v5c,v5x -1.84203 -1.07961 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845261 -3.3845261 -3.3795219 -3.3795219 -3.3766196 :EIG00006: -3.3755377 -2.0033670 -2.0033473 -2.0033473 -2.0033374 :EIG00011: -2.0033374 -2.0033044 -2.0024737 -2.0024071 -2.0023468 :EIG00016: -2.0022597 -1.4607468 -0.4017543 -0.3576766 -0.3576766 :EIG00021: -0.3151420 -0.1767018 0.1965209 0.2982625 0.3116111 :EIG00026: 0.3116111 0.3520220 0.3780507 0.3780507 0.4542045 :EIG00031: 0.4581387 0.4973039 0.5175100 0.5175100 0.5412305 :EIG00036: 0.6200238 0.7191629 0.7257578 0.7257578 0.7897096 :EIG00041: 0.8522716 0.8795747 0.9022395 0.9596603 0.9596603 :EIG00046: 0.9784845 1.1287745 1.1332466 1.1332466 1.1677248 :EIG00051: 1.1896238 1.1952452 1.1960483 1.1960483 1.2329221 :EIG00056: 1.2329221 1.2871096 1.4078773 1.4078773 1.4771057 :EIG00061: 1.5350754 1.5641991 1.5783400 1.5904805 1.5904805 :EIG00066: 1.6493149 1.8968496 1.9006730 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303344 0.344857 2.00000000 :BAN00027: 27 0.318686 0.361843 2.00000000 :BAN00028: 28 0.335011 0.394242 2.00000000 :BAN00029: 29 0.367799 0.420275 2.00000000 :BAN00030: 30 0.402546 0.457386 2.00000000 :BAN00031: 31 0.411872 0.497399 2.00000000 :BAN00032: 32 0.425924 0.502840 2.00000000 :BAN00033: 33 0.449856 0.531471 1.94046510 :BAN00034: 34 0.462330 0.532218 1.86498380 :BAN00035: 35 0.479265 0.606053 0.12697536 :BAN00036: 36 0.486221 0.633034 0.06757937 :BAN00037: 37 0.561383 0.719163 0.00000000 :BAN00038: 38 0.568733 0.725758 0.00000000 :BAN00039: 39 0.688572 0.842984 0.00000000 :BAN00040: 40 0.754909 0.907413 0.00000000 :BAN00041: 41 0.839363 0.960808 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1986 0.3783 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.236346 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1764 0.0268 2.1247 4.3083 0.0000 1.2799 1.2606 1.1827 2.4532 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2719 6.0636 -3.3408 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3694 0.3151 6.1001 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.005197 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803426 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0029 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5724 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.339564 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429163103 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2105704471 = 26.1843179359 sum_i Sigma_oo(i)*n(i)/2= 81.9845474933 *n/2= 81.8498861782 :EORB -0.681966893708 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325970148 Ry :2S 001: 2S -431.308740771 Ry :2PP001: 2P* -406.201378468 Ry :2P 001: 2P -378.143456500 Ry :3S 001: 3S -90.233100407 Ry :3PP001: 3P* -79.700248067 Ry :3P 001: 3P -74.276818405 Ry :3DD001: 3D* -55.807426783 Ry :3D 001: 3D -54.651419067 Ry :4S 001: 4S -16.878347041 Ry :4PP001: 4P* -13.050254496 Ry :4P 001: 4P -11.920097700 Ry :4DD001: 4D* -5.670355871 Ry :4D 001: 4D -5.478289035 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280199188 Ry :2S 002: 2S -59.204844611 Ry :2PP002: 2P* -50.907007006 Ry :2P 002: 2P -49.989588564 Ry :3S 002: 3S -5.873775561 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.243 0.000 0.000 -454.243 :1S 003: 1S -860.107147530 Ry :2S 003: 2S -108.239823208 Ry :2PP003: 2P* -96.596349536 Ry :2P 003: 2P -93.909068325 Ry :3S 003: 3S -12.997055044 Ry :3PP003: 3P* -9.086026982 Ry :3P 003: 3P -8.716986517 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897381 0.000000 485343.558757 485746.456138 :RTO002: 2 6.068526 0.000000 15302.943224 15309.011750 :RTO003: 3 40.992142 0.000000 36570.166307 36611.158449 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349582 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348517 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025803 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010709 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001182 :DIS : CHARGE DISTANCE ( 0.0010709 for atom 2 spin 1) 0.0005433 :BIG check (qbig,qrms,qtot) 0.357D-03 0.494D-03 0.543D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66758 DISTAN 0.0001553 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003398 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 1.0566 Expected 0.1780 Next 0.1103 All 1.0577 :INFO : Bounds 0.474D-01 0.200D+00 0.907D+00 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 3.894 RED 1.057 PRED 0.178 NEXT 0.110 :INFO : DMIXM and Projections 0.474D-01 0.110D+00 :DIRP : |BROYD|= 0.449D-03 |PRATT|= 0.151D-03 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.750D-03 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348547 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.967358 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.125 0.000 0.000 123.125 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 0.000 123.125 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 123.125000000 partial forces ------- Ba122.scf0 -------- --------- :ITE825:825. 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 = 0.17813E+00 :EFG001: EFG = -8.24874 *10**21 V / m**2 V20 TOT/SRF= -7.14362 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12437 0.00000 0.00000 4.12437 0.00000 0.00000 0.00000 4.12437 0.00000 0.00000 4.12437 0.00000 0.00000 0.00000 -8.24874 0.00000 0.00000 -8.24874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 1.10532 *10**21 V / m**2 V20 TOT/SRF= 0.95724 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55266 0.00000 0.00000 -0.55266 0.00000 0.00000 0.00000 -0.55266 0.00000 0.00000 -0.55266 0.00000 0.00000 0.00000 1.10532 0.00000 0.00000 1.10532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.31862 *10**21 V / m**2 V20 TOT/SRF= -0.27593 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15931 0.00000 0.00000 0.15931 0.00000 0.00000 0.00000 0.15931 0.00000 0.00000 0.15931 0.00000 0.00000 0.00000 -0.31862 0.00000 0.00000 -0.31862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.913 0.000 0.000 575.913 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110763E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110763E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041831E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861155E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861155E-03 :DEN : DENSITY INTEGRALS = -12241.312458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77962 -0.77962 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51972 -0.77962 -0.74011 v5,v5c,v5x -1.51972 -0.77962 -0.74011 :VZERY:v0,v0c,v0x -1.84202 -1.07961 -0.76241 v5,v5c,v5x -1.84202 -1.07961 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845562 -3.3845562 -3.3795523 -3.3795523 -3.3766045 :EIG00006: -3.3755226 -2.0033467 -2.0033289 -2.0033289 -2.0033190 :EIG00011: -2.0033190 -2.0032841 -2.0024534 -2.0023893 -2.0023265 :EIG00016: -2.0022419 -1.4607959 -0.4017812 -0.3577309 -0.3577309 :EIG00021: -0.3151153 -0.1766848 0.1965204 0.2982612 0.3116276 :EIG00026: 0.3116276 0.3520137 0.3780708 0.3780708 0.4542078 :EIG00031: 0.4581545 0.4972804 0.5175181 0.5175181 0.5412050 :EIG00036: 0.6199858 0.7191597 0.7257570 0.7257570 0.7897195 :EIG00041: 0.8522509 0.8795854 0.9022460 0.9596445 0.9596445 :EIG00046: 0.9784331 1.1287862 1.1331999 1.1331999 1.1676828 :EIG00051: 1.1895962 1.1952084 1.1960177 1.1960177 1.2329260 :EIG00056: 1.2329260 1.2870905 1.4078677 1.4078677 1.4771172 :EIG00061: 1.5350702 1.5642082 1.5783507 1.5904596 1.5904596 :EIG00066: 1.6492971 1.8968658 1.9006814 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303361 0.344873 2.00000000 :BAN00027: 27 0.318699 0.361851 2.00000000 :BAN00028: 28 0.335024 0.394256 2.00000000 :BAN00029: 29 0.367814 0.420271 2.00000000 :BAN00030: 30 0.402554 0.457400 2.00000000 :BAN00031: 31 0.411886 0.497376 2.00000000 :BAN00032: 32 0.425921 0.502828 2.00000000 :BAN00033: 33 0.449855 0.531481 1.94045541 :BAN00034: 34 0.462336 0.532229 1.86492440 :BAN00035: 35 0.479270 0.606037 0.12700295 :BAN00036: 36 0.486217 0.633019 0.06761723 :BAN00037: 37 0.561375 0.719160 0.00000000 :BAN00038: 38 0.568725 0.725757 0.00000000 :BAN00039: 39 0.688538 0.842982 0.00000000 :BAN00040: 40 0.754880 0.907378 0.00000000 :BAN00041: 41 0.839332 0.960789 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1987 0.3783 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.237719 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3083 0.0000 1.2798 1.2608 1.1828 2.4531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1001 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.020110 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5304 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5724 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.339482 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429097201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2105704471 = 26.1843179359 sum_i Sigma_oo(i)*n(i)/2= 81.9845474933 *n/2= 81.8498861782 :EORB -0.681966893708 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325973286 Ry :2S 001: 2S -431.308750789 Ry :2PP001: 2P* -406.201387024 Ry :2P 001: 2P -378.143465557 Ry :3S 001: 3S -90.233123322 Ry :3PP001: 3P* -79.700270353 Ry :3P 001: 3P -74.276841343 Ry :3DD001: 3D* -55.807447977 Ry :3D 001: 3D -54.651440489 Ry :4S 001: 4S -16.878384778 Ry :4PP001: 4P* -13.050292778 Ry :4P 001: 4P -11.920136710 Ry :4DD001: 4D* -5.670396358 Ry :4D 001: 4D -5.478329752 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280306498 Ry :2S 002: 2S -59.204931369 Ry :2PP002: 2P* -50.907097474 Ry :2P 002: 2P -49.989678684 Ry :3S 002: 3S -5.873794392 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.492 0.000 0.000 -453.492 :1S 003: 1S -860.107152354 Ry :2S 003: 2S -108.239821114 Ry :2PP003: 2P* -96.596348792 Ry :2P 003: 2P -93.909067402 Ry :3S 003: 3S -12.997036439 Ry :3PP003: 3P* -9.086008336 Ry :3P 003: 3P -8.716967618 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899260 0.000000 485343.555379 485746.454639 :RTO002: 2 6.068237 0.000000 15302.944630 15309.012867 :RTO003: 3 40.991481 0.000000 36570.166755 36611.158236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495607 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349634 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348547 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008270 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000851 :DIS : CHARGE DISTANCE ( 0.0008270 for atom 2 spin 1) 0.0004115 :BIG check (qbig,qrms,qtot) 0.276D-03 0.379D-03 0.411D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66719 DISTAN 0.0001354 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002827 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 0.8520 Expected 0.1103 Next 0.1287 All 0.8335 :INFO : Bounds 0.568D-01 0.200D+00 0.777D+00 0.568D-01 :DIRM : MEMORY 8/8 RESCALE 3.905 RED 0.852 PRED 0.110 NEXT 0.129 :INFO : DMIXM and Projections 0.568D-01 0.129D+00 :DIRP : |BROYD|= 0.653D-04 |PRATT|= 0.158D-03 ANGLE= 42.5 DEGREES :DIRB : |BROYD|= 0.200D-03 |PRATT|= 0.750D-03 ANGLE= 35.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.967357 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.421 0.000 0.000 122.421 partial forces TOTAL FORCE 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 0.000 122.421 partial forces TOTAL FORCE WITH 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 122.421000000 partial forces ------- Ba122.scf0 -------- --------- :ITE826:826. 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 = 0.17812E+00 :EFG001: EFG = -8.24930 *10**21 V / m**2 V20 TOT/SRF= -7.14410 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12465 0.00000 0.00000 4.12465 0.00000 0.00000 0.00000 4.12465 0.00000 0.00000 4.12465 0.00000 0.00000 0.00000 -8.24930 0.00000 0.00000 -8.24930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51034E+00 :EFG002: EFG = 1.10342 *10**21 V / m**2 V20 TOT/SRF= 0.95559 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55171 0.00000 0.00000 -0.55171 0.00000 0.00000 0.00000 -0.55171 0.00000 0.00000 -0.55171 0.00000 0.00000 0.00000 1.10342 0.00000 0.00000 1.10342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.31917 *10**21 V / m**2 V20 TOT/SRF= -0.27641 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15959 0.00000 0.00000 0.15959 0.00000 0.00000 0.00000 0.15959 0.00000 0.00000 0.15959 0.00000 0.00000 0.00000 -0.31917 0.00000 0.00000 -0.31917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.901 0.000 0.000 575.901 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110914E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042013E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861068E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861068E-03 :DEN : DENSITY INTEGRALS = -12241.312316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77962 -0.77962 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51972 -0.77962 -0.74011 v5,v5c,v5x -1.51972 -0.77962 -0.74011 :VZERY:v0,v0c,v0x -1.84202 -1.07961 -0.76241 v5,v5c,v5x -1.84202 -1.07961 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845582 -3.3845582 -3.3795542 -3.3795542 -3.3766024 :EIG00006: -3.3755205 -2.0033489 -2.0033312 -2.0033312 -2.0033212 :EIG00011: -2.0033212 -2.0032863 -2.0024556 -2.0023916 -2.0023287 :EIG00016: -2.0022442 -1.4607965 -0.4017812 -0.3577321 -0.3577321 :EIG00021: -0.3151152 -0.1766849 0.1965200 0.2982601 0.3116282 :EIG00026: 0.3116282 0.3520125 0.3780712 0.3780712 0.4542086 :EIG00031: 0.4581560 0.4972782 0.5175185 0.5175185 0.5412031 :EIG00036: 0.6199849 0.7191587 0.7257568 0.7257568 0.7897196 :EIG00041: 0.8522506 0.8795861 0.9022455 0.9596441 0.9596441 :EIG00046: 0.9784316 1.1287870 1.1331993 1.1331993 1.1676827 :EIG00051: 1.1895963 1.1952086 1.1960177 1.1960177 1.2329258 :EIG00056: 1.2329258 1.2870898 1.4078676 1.4078676 1.4771172 :EIG00061: 1.5350702 1.5642088 1.5783507 1.5904595 1.5904595 :EIG00066: 1.6492972 1.8968664 1.9006813 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303361 0.344873 2.00000000 :BAN00027: 27 0.318699 0.361850 2.00000000 :BAN00028: 28 0.335024 0.394257 2.00000000 :BAN00029: 29 0.367814 0.420270 2.00000000 :BAN00030: 30 0.402554 0.457402 2.00000000 :BAN00031: 31 0.411886 0.497373 2.00000000 :BAN00032: 32 0.425921 0.502827 2.00000000 :BAN00033: 33 0.449855 0.531482 1.94045811 :BAN00034: 34 0.462337 0.532230 1.86492569 :BAN00035: 35 0.479270 0.606037 0.12700851 :BAN00036: 36 0.486216 0.633018 0.06762431 :BAN00037: 37 0.561375 0.719159 0.00000000 :BAN00038: 38 0.568725 0.725757 0.00000000 :BAN00039: 39 0.688537 0.842982 0.00000000 :BAN00040: 40 0.754879 0.907377 0.00000000 :BAN00041: 41 0.839331 0.960788 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60066 :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: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1987 0.3783 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.237767 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3083 0.0000 1.2798 1.2608 1.1828 2.4530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1001 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.021411 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803362 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5304 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5724 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.339511 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429157014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2105704471 = 26.1843179359 sum_i Sigma_oo(i)*n(i)/2= 81.9845474933 *n/2= 81.8498861782 :EORB -0.681966893708 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325969095 Ry :2S 001: 2S -431.308747169 Ry :2PP001: 2P* -406.201383286 Ry :2P 001: 2P -378.143461860 Ry :3S 001: 3S -90.233120745 Ry :3PP001: 3P* -79.700267724 Ry :3P 001: 3P -74.276838770 Ry :3DD001: 3D* -55.807445260 Ry :3D 001: 3D -54.651437791 Ry :4S 001: 4S -16.878383572 Ry :4PP001: 4P* -13.050291634 Ry :4P 001: 4P -11.920135643 Ry :4DD001: 4D* -5.670395468 Ry :4D 001: 4D -5.478328889 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280309023 Ry :2S 002: 2S -59.204933923 Ry :2PP002: 2P* -50.907100070 Ry :2P 002: 2P -49.989681276 Ry :3S 002: 3S -5.873795090 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.495 0.000 0.000 -453.495 :1S 003: 1S -860.107157625 Ry :2S 003: 2S -108.239825458 Ry :2PP003: 2P* -96.596353299 Ry :2P 003: 2P -93.909071887 Ry :3S 003: 3S -12.997038862 Ry :3PP003: 3P* -9.086010738 Ry :3P 003: 3P -8.716969986 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899205 0.000000 485343.555072 485746.454278 :RTO002: 2 6.068225 0.000000 15302.944656 15309.012880 :RTO003: 3 40.991491 0.000000 36570.166813 36611.158304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008193 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000815 :DIS : CHARGE DISTANCE ( 0.0008193 for atom 2 spin 1) 0.0004063 :BIG check (qbig,qrms,qtot) 0.273D-03 0.375D-03 0.406D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66714 DISTAN 0.0001327 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002780 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 0.9816 Expected 0.1287 Next 0.0461 All 0.9832 :INFO : Bounds 0.578D-01 0.200D+00 0.217D+01 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 3.917 RED 0.982 PRED 0.129 NEXT 0.046 :INFO : DMIXM and Projections 0.578D-01 0.461D-01 :DIRP : |BROYD|= 0.866D-03 |PRATT|= 0.158D-03 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.264D-02 |PRATT|= 0.750D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698297 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.967356 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.406 0.000 0.000 122.406 partial forces TOTAL FORCE 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 0.000 122.406 partial forces TOTAL FORCE WITH 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 122.406000000 partial forces ------- Ba122.scf0 -------- --------- :ITE827:827. 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 = 0.17810E+00 :EFG001: EFG = -8.25637 *10**21 V / m**2 V20 TOT/SRF= -7.15022 -0.04165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12818 0.00000 0.00000 4.12818 0.00000 0.00000 0.00000 4.12818 0.00000 0.00000 4.12818 0.00000 0.00000 0.00000 -8.25637 0.00000 0.00000 -8.25637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51036E+00 :EFG002: EFG = 1.07823 *10**21 V / m**2 V20 TOT/SRF= 0.93378 -0.02997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 1.07823 0.00000 0.00000 1.07823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32648 *10**21 V / m**2 V20 TOT/SRF= -0.28274 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16324 0.00000 0.00000 0.16324 0.00000 0.00000 0.00000 0.16324 0.00000 0.00000 0.16324 0.00000 0.00000 0.00000 -0.32648 0.00000 0.00000 -0.32648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.523 0.000 0.000 575.523 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112967E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112967E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044508E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859910E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859910E-03 :DEN : DENSITY INTEGRALS = -12241.310153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51974 -0.77965 -0.74009 v5,v5c,v5x -1.51974 -0.77965 -0.74009 :VZERY:v0,v0c,v0x -1.84201 -1.07961 -0.76239 v5,v5c,v5x -1.84201 -1.07961 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845865 -3.3845865 -3.3795828 -3.3795828 -3.3765797 :EIG00006: -3.3754978 -2.0033698 -2.0033534 -2.0033534 -2.0033434 :EIG00011: -2.0033434 -2.0033072 -2.0024765 -2.0024143 -2.0023496 :EIG00016: -2.0022669 -1.4608118 -0.4017855 -0.3577546 -0.3577546 :EIG00021: -0.3151102 -0.1766834 0.1965144 0.2982466 0.3116359 :EIG00026: 0.3116359 0.3519967 0.3780779 0.3780779 0.4542164 :EIG00031: 0.4581727 0.4972479 0.5175236 0.5175236 0.5411768 :EIG00036: 0.6199674 0.7191475 0.7257539 0.7257539 0.7897222 :EIG00041: 0.8522431 0.8795953 0.9022403 0.9596368 0.9596368 :EIG00046: 0.9784055 1.1287978 1.1331839 1.1331839 1.1676734 :EIG00051: 1.1895923 1.1952047 1.1960132 1.1960132 1.2329245 :EIG00056: 1.2329245 1.2870785 1.4078647 1.4078647 1.4771200 :EIG00061: 1.5350690 1.5642168 1.5783529 1.5904543 1.5904543 :EIG00066: 1.6492954 1.8968762 1.9006810 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303369 0.344878 2.00000000 :BAN00027: 27 0.318702 0.361846 2.00000000 :BAN00028: 28 0.335026 0.394264 2.00000000 :BAN00029: 29 0.367816 0.420261 2.00000000 :BAN00030: 30 0.402552 0.457416 2.00000000 :BAN00031: 31 0.411892 0.497343 2.00000000 :BAN00032: 32 0.425915 0.502818 2.00000000 :BAN00033: 33 0.449849 0.531488 1.94044874 :BAN00034: 34 0.462343 0.532236 1.86484902 :BAN00035: 35 0.479276 0.606027 0.12702926 :BAN00036: 36 0.486210 0.633008 0.06767298 :BAN00037: 37 0.561366 0.719148 0.00000000 :BAN00038: 38 0.568715 0.725754 0.00000000 :BAN00039: 39 0.688521 0.842983 0.00000000 :BAN00040: 40 0.754863 0.907360 0.00000000 :BAN00041: 41 0.839315 0.960778 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.238611 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035842 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1764 0.0268 2.1247 4.3083 0.0000 1.2796 1.2610 1.1829 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1002 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.038088 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5304 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0029 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5724 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.339874 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429865114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2105704471 = 26.1843179359 sum_i Sigma_oo(i)*n(i)/2= 81.9845474933 *n/2= 81.8498861782 :EORB -0.681966893708 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325922696 Ry :2S 001: 2S -431.308708328 Ry :2PP001: 2P* -406.201342885 Ry :2P 001: 2P -378.143421996 Ry :3S 001: 3S -90.233095694 Ry :3PP001: 3P* -79.700241992 Ry :3P 001: 3P -74.276813762 Ry :3DD001: 3D* -55.807418366 Ry :3D 001: 3D -54.651411145 Ry :4S 001: 4S -16.878376422 Ry :4PP001: 4P* -13.050285276 Ry :4P 001: 4P -11.920130286 Ry :4DD001: 4D* -5.670392380 Ry :4D 001: 4D -5.478326140 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280357957 Ry :2S 002: 2S -59.204980458 Ry :2PP002: 2P* -50.907147644 Ry :2P 002: 2P -49.989728744 Ry :3S 002: 3S -5.873808519 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.414 0.000 0.000 -453.414 :1S 003: 1S -860.107217199 Ry :2S 003: 2S -108.239873357 Ry :2PP003: 2P* -96.596403267 Ry :2P 003: 2P -93.909121578 Ry :3S 003: 3S -12.997062622 Ry :3PP003: 3P* -9.086034265 Ry :3P 003: 3P -8.716993085 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898868 0.000000 485343.551065 485746.449933 :RTO002: 2 6.068039 0.000000 15302.945190 15309.013229 :RTO003: 3 40.991465 0.000000 36570.167537 36611.159002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495580 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349560 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698297 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006820 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000554 :DIS : CHARGE DISTANCE ( 0.0006820 for atom 2 spin 1) 0.0003311 :BIG check (qbig,qrms,qtot) 0.227D-03 0.311D-03 0.331D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66648 DISTAN 0.0001012 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002126 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 0.7641 Expected 0.0461 Next 0.0537 All 0.7649 :INFO : Bounds 0.756D-01 0.200D+00 0.186D+01 0.756D-01 :DIRM : MEMORY 8/8 RESCALE 3.930 RED 0.764 PRED 0.046 NEXT 0.054 :INFO : DMIXM and Projections 0.756D-01 0.537D-01 :DIRP : |BROYD|= 0.424D-04 |PRATT|= 0.158D-03 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.165D-03 |PRATT|= 0.750D-03 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552654 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348648 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.967351 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.109 0.000 0.000 122.109 partial forces TOTAL FORCE 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 0.000 122.109 partial forces TOTAL FORCE WITH 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 122.109000000 partial forces ------- Ba122.scf0 -------- --------- :ITE828:828. 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 = 0.17810E+00 :EFG001: EFG = -8.25689 *10**21 V / m**2 V20 TOT/SRF= -7.15067 -0.04166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12844 0.00000 0.00000 4.12844 0.00000 0.00000 0.00000 4.12844 0.00000 0.00000 4.12844 0.00000 0.00000 0.00000 -8.25689 0.00000 0.00000 -8.25689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 1.07705 *10**21 V / m**2 V20 TOT/SRF= 0.93275 -0.02996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53853 0.00000 0.00000 -0.53853 0.00000 0.00000 0.00000 -0.53853 0.00000 0.00000 -0.53853 0.00000 0.00000 0.00000 1.07705 0.00000 0.00000 1.07705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.32708 *10**21 V / m**2 V20 TOT/SRF= -0.28326 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16354 0.00000 0.00000 0.16354 0.00000 0.00000 0.00000 0.16354 0.00000 0.00000 0.16354 0.00000 0.00000 0.00000 -0.32708 0.00000 0.00000 -0.32708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.455 0.000 0.000 575.455 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113030E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044591E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859777E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859777E-03 :DEN : DENSITY INTEGRALS = -12241.309989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77966 -0.77966 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51974 -0.77966 -0.74008 v5,v5c,v5x -1.51974 -0.77966 -0.74008 :VZERY:v0,v0c,v0x -1.84201 -1.07962 -0.76239 v5,v5c,v5x -1.84201 -1.07962 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845868 -3.3845868 -3.3795831 -3.3795831 -3.3765769 :EIG00006: -3.3754950 -2.0033677 -2.0033512 -2.0033512 -2.0033413 :EIG00011: -2.0033413 -2.0033051 -2.0024744 -2.0024121 -2.0023475 :EIG00016: -2.0022647 -1.4608163 -0.4017882 -0.3577592 -0.3577592 :EIG00021: -0.3151084 -0.1766825 0.1965147 0.2982473 0.3116378 :EIG00026: 0.3116378 0.3519976 0.3780797 0.3780797 0.4542176 :EIG00031: 0.4581751 0.4972477 0.5175252 0.5175252 0.5411769 :EIG00036: 0.6199644 0.7191476 0.7257543 0.7257543 0.7897227 :EIG00041: 0.8522414 0.8795962 0.9022411 0.9596354 0.9596354 :EIG00046: 0.9784015 1.1287985 1.1331796 1.1331796 1.1676690 :EIG00051: 1.1895892 1.1952006 1.1960097 1.1960097 1.2329247 :EIG00056: 1.2329247 1.2870774 1.4078634 1.4078634 1.4771206 :EIG00061: 1.5350682 1.5642169 1.5783541 1.5904524 1.5904524 :EIG00066: 1.6492934 1.8968770 1.9006816 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303371 0.344879 2.00000000 :BAN00027: 27 0.318703 0.361846 2.00000000 :BAN00028: 28 0.335028 0.394266 2.00000000 :BAN00029: 29 0.367817 0.420262 2.00000000 :BAN00030: 30 0.402554 0.457419 2.00000000 :BAN00031: 31 0.411894 0.497343 2.00000000 :BAN00032: 32 0.425916 0.502817 2.00000000 :BAN00033: 33 0.449851 0.531489 1.94044654 :BAN00034: 34 0.462345 0.532237 1.86484464 :BAN00035: 35 0.479277 0.606026 0.12703194 :BAN00036: 36 0.486211 0.633007 0.06767688 :BAN00037: 37 0.561367 0.719148 0.00000000 :BAN00038: 38 0.568716 0.725754 0.00000000 :BAN00039: 39 0.688518 0.842983 0.00000000 :BAN00040: 40 0.754861 0.907357 0.00000000 :BAN00041: 41 0.839313 0.960776 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.238697 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1764 0.0268 2.1247 4.3083 0.0000 1.2796 1.2610 1.1829 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1002 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.039151 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803356 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5304 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0029 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5724 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.339844 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429809482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2105704471 = 26.1843179359 sum_i Sigma_oo(i)*n(i)/2= 81.9845474933 *n/2= 81.8498861782 :EORB -0.681966893708 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325930018 Ry :2S 001: 2S -431.308715359 Ry :2PP001: 2P* -406.201349981 Ry :2P 001: 2P -378.143429069 Ry :3S 001: 3S -90.233102107 Ry :3PP001: 3P* -79.700248434 Ry :3P 001: 3P -74.276820172 Ry :3DD001: 3D* -55.807424863 Ry :3D 001: 3D -54.651417631 Ry :4S 001: 4S -16.878382054 Ry :4PP001: 4P* -13.050290878 Ry :4P 001: 4P -11.920135849 Ry :4DD001: 4D* -5.670397857 Ry :4D 001: 4D -5.478331604 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280360039 Ry :2S 002: 2S -59.204982565 Ry :2PP002: 2P* -50.907149801 Ry :2P 002: 2P -49.989730895 Ry :3S 002: 3S -5.873807968 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.383 0.000 0.000 -453.383 :1S 003: 1S -860.107213223 Ry :2S 003: 2S -108.239869741 Ry :2PP003: 2P* -96.596399571 Ry :2P 003: 2P -93.909117893 Ry :3S 003: 3S -12.997060374 Ry :3PP003: 3P* -9.086032031 Ry :3P 003: 3P -8.716990878 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899140 0.000000 485343.551231 485746.450371 :RTO002: 2 6.068014 0.000000 15302.945240 15309.013254 :RTO003: 3 40.991431 0.000000 36570.167492 36611.158923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552654 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348648 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006705 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000534 :DIS : CHARGE DISTANCE ( 0.0006705 for atom 2 spin 1) 0.0003238 :BIG check (qbig,qrms,qtot) 0.224D-03 0.306D-03 0.324D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66645 DISTAN 0.0000991 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002087 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.9802 Expected 0.0537 Next 0.0119 All 0.9814 :INFO : Bounds 0.770D-01 0.200D+00 0.841D+01 0.770D-01 :DIRM : MEMORY 8/8 RESCALE 3.943 RED 0.980 PRED 0.054 NEXT 0.012 :INFO : DMIXM and Projections 0.770D-01 0.119D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.158D-03 ANGLE= 35.2 DEGREES :DIRB : |BROYD|= 0.556D-03 |PRATT|= 0.750D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552686 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698137 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.967348 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.072 0.000 0.000 122.072 partial forces TOTAL FORCE 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 0.000 122.072 partial forces TOTAL FORCE WITH 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 122.072000000 partial forces ------- Ba122.scf0 -------- --------- :ITE829:829. 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 = 0.17808E+00 :EFG001: EFG = -8.25849 *10**21 V / m**2 V20 TOT/SRF= -7.15206 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12924 0.00000 0.00000 4.12924 0.00000 0.00000 0.00000 4.12924 0.00000 0.00000 4.12924 0.00000 0.00000 0.00000 -8.25849 0.00000 0.00000 -8.25849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 1.07408 *10**21 V / m**2 V20 TOT/SRF= 0.93018 -0.02996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53704 0.00000 0.00000 -0.53704 0.00000 0.00000 0.00000 -0.53704 0.00000 0.00000 -0.53704 0.00000 0.00000 0.00000 1.07408 0.00000 0.00000 1.07408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.32918 *10**21 V / m**2 V20 TOT/SRF= -0.28508 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16459 0.00000 0.00000 0.16459 0.00000 0.00000 0.00000 0.16459 0.00000 0.00000 0.16459 0.00000 0.00000 0.00000 -0.32918 0.00000 0.00000 -0.32918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.174 0.000 0.000 575.174 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113134E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113134E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044836E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044836E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859281E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859281E-03 :DEN : DENSITY INTEGRALS = -12241.309163 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51975 -0.77967 -0.74008 v5,v5c,v5x -1.51975 -0.77967 -0.74008 :VZERY:v0,v0c,v0x -1.84201 -1.07962 -0.76239 v5,v5c,v5x -1.84201 -1.07962 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845927 -3.3845927 -3.3795890 -3.3795890 -3.3765753 :EIG00006: -3.3754934 -2.0033552 -2.0033383 -2.0033383 -2.0033283 :EIG00011: -2.0033283 -2.0032926 -2.0024619 -2.0023990 -2.0023350 :EIG00016: -2.0022516 -1.4608341 -0.4017992 -0.3577769 -0.3577769 :EIG00021: -0.3151008 -0.1766783 0.1965159 0.2982485 0.3116420 :EIG00026: 0.3116420 0.3519981 0.3780851 0.3780851 0.4542176 :EIG00031: 0.4581776 0.4972436 0.5175273 0.5175273 0.5411732 :EIG00036: 0.6199531 0.7191483 0.7257540 0.7257540 0.7897249 :EIG00041: 0.8522347 0.8795978 0.9022429 0.9596301 0.9596301 :EIG00046: 0.9783867 1.1288001 1.1331627 1.1331627 1.1676516 :EIG00051: 1.1895765 1.1951843 1.1959957 1.1959957 1.2329258 :EIG00056: 1.2329258 1.2870734 1.4078583 1.4078583 1.4771231 :EIG00061: 1.5350646 1.5642172 1.5783578 1.5904442 1.5904442 :EIG00066: 1.6492849 1.8968795 1.9006836 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303375 0.344883 2.00000000 :BAN00027: 27 0.318707 0.361849 2.00000000 :BAN00028: 28 0.335032 0.394270 2.00000000 :BAN00029: 29 0.367822 0.420263 2.00000000 :BAN00030: 30 0.402557 0.457421 2.00000000 :BAN00031: 31 0.411898 0.497339 2.00000000 :BAN00032: 32 0.425916 0.502814 2.00000000 :BAN00033: 33 0.449851 0.531492 1.94044227 :BAN00034: 34 0.462347 0.532240 1.86483384 :BAN00035: 35 0.479279 0.606022 0.12703988 :BAN00036: 36 0.486210 0.633003 0.06768400 :BAN00037: 37 0.561366 0.719148 0.00000000 :BAN00038: 38 0.568715 0.725754 0.00000000 :BAN00039: 39 0.688508 0.842981 0.00000000 :BAN00040: 40 0.754853 0.907347 0.00000000 :BAN00041: 41 0.839304 0.960770 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072034 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239062 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1764 0.0268 2.1247 4.3083 0.0000 1.2796 1.2610 1.1829 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1002 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.041807 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5304 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5724 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.339616 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429646895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2105704471 = 26.1843179359 sum_i Sigma_oo(i)*n(i)/2= 81.9845474933 *n/2= 81.8498861782 :EORB -0.681966893708 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325963319 Ry :2S 001: 2S -431.308746993 Ry :2PP001: 2P* -406.201381980 Ry :2P 001: 2P -378.143460944 Ry :3S 001: 3S -90.233130360 Ry :3PP001: 3P* -79.700276854 Ry :3P 001: 3P -74.276848414 Ry :3DD001: 3D* -55.807453577 Ry :3D 001: 3D -54.651446285 Ry :4S 001: 4S -16.878405941 Ry :4PP001: 4P* -13.050314591 Ry :4P 001: 4P -11.920159332 Ry :4DD001: 4D* -5.670420832 Ry :4D 001: 4D -5.478354501 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280378327 Ry :2S 002: 2S -59.205000125 Ry :2PP002: 2P* -50.907167690 Ry :2P 002: 2P -49.989748750 Ry :3S 002: 3S -5.873812357 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.246 0.000 0.000 -453.246 :1S 003: 1S -860.107190086 Ry :2S 003: 2S -108.239849008 Ry :2PP003: 2P* -96.596378350 Ry :2P 003: 2P -93.909096737 Ry :3S 003: 3S -12.997047045 Ry :3PP003: 3P* -9.086018782 Ry :3P 003: 3P -8.716977776 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900199 0.000000 485343.552168 485746.452366 :RTO002: 2 6.067931 0.000000 15302.945512 15309.013443 :RTO003: 3 40.991238 0.000000 36570.167250 36611.158488 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349422 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552686 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698137 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006017 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000611 :DIS : CHARGE DISTANCE ( 0.0006017 for atom 2 spin 1) 0.0002934 :BIG check (qbig,qrms,qtot) 0.201D-03 0.274D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66637 DISTAN 0.0000929 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001917 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 0.9282 Expected 0.0119 Next 0.0166 All 0.9195 :INFO : Bounds 0.838D-01 0.200D+00 0.602D+01 0.838D-01 :DIRM : MEMORY 8/8 RESCALE 3.952 RED 0.928 PRED 0.012 NEXT 0.017 :INFO : DMIXM and Projections 0.838D-01 0.166D-01 :DIRP : |BROYD|= 0.701D-04 |PRATT|= 0.162D-03 ANGLE= 22.5 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.750D-03 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552731 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698119 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348692 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.967347 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.928 0.000 0.000 121.928 partial forces TOTAL FORCE 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 0.000 121.928 partial forces TOTAL FORCE WITH 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 121.928000000 partial forces ------- Ba122.scf0 -------- --------- :ITE830:830. 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 = 0.17808E+00 :EFG001: EFG = -8.25960 *10**21 V / m**2 V20 TOT/SRF= -7.15302 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12980 0.00000 0.00000 4.12980 0.00000 0.00000 0.00000 4.12980 0.00000 0.00000 4.12980 0.00000 0.00000 0.00000 -8.25960 0.00000 0.00000 -8.25960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.07177 *10**21 V / m**2 V20 TOT/SRF= 0.92818 -0.02996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53588 0.00000 0.00000 -0.53588 0.00000 0.00000 0.00000 -0.53588 0.00000 0.00000 -0.53588 0.00000 0.00000 0.00000 1.07177 0.00000 0.00000 1.07177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.33014 *10**21 V / m**2 V20 TOT/SRF= -0.28591 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16507 0.00000 0.00000 0.16507 0.00000 0.00000 0.00000 0.16507 0.00000 0.00000 0.16507 0.00000 0.00000 0.00000 -0.33014 0.00000 0.00000 -0.33014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.182 0.000 0.000 575.182 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113190E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044816E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044816E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859024E-03 :DEN : DENSITY INTEGRALS = -12241.308747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74008 v5,v5c,v5x -1.51976 -0.77968 -0.74008 :VZERY:v0,v0c,v0x -1.84201 -1.07962 -0.76239 v5,v5c,v5x -1.84201 -1.07962 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845973 -3.3845973 -3.3795937 -3.3795937 -3.3765709 :EIG00006: -3.3754890 -2.0033562 -2.0033391 -2.0033391 -2.0033291 :EIG00011: -2.0033291 -2.0032936 -2.0024629 -2.0023997 -2.0023360 :EIG00016: -2.0022523 -1.4608375 -0.4018013 -0.3577804 -0.3577804 :EIG00021: -0.3151004 -0.1766787 0.1965159 0.2982465 0.3116430 :EIG00026: 0.3116430 0.3519951 0.3780857 0.3780857 0.4542194 :EIG00031: 0.4581804 0.4972387 0.5175281 0.5175281 0.5411686 :EIG00036: 0.6199509 0.7191472 0.7257536 0.7257536 0.7897249 :EIG00041: 0.8522333 0.8795989 0.9022418 0.9596288 0.9596288 :EIG00046: 0.9783836 1.1288013 1.1331594 1.1331594 1.1676483 :EIG00051: 1.1895743 1.1951814 1.1959930 1.1959930 1.2329254 :EIG00056: 1.2329254 1.2870726 1.4078571 1.4078571 1.4771232 :EIG00061: 1.5350636 1.5642171 1.5783575 1.5904427 1.5904427 :EIG00066: 1.6492834 1.8968801 1.9006839 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303376 0.344883 2.00000000 :BAN00027: 27 0.318707 0.361847 2.00000000 :BAN00028: 28 0.335032 0.394271 2.00000000 :BAN00029: 29 0.367822 0.420261 2.00000000 :BAN00030: 30 0.402557 0.457423 2.00000000 :BAN00031: 31 0.411899 0.497334 2.00000000 :BAN00032: 32 0.425915 0.502813 2.00000000 :BAN00033: 33 0.449851 0.531493 1.94044211 :BAN00034: 34 0.462348 0.532241 1.86482109 :BAN00035: 35 0.479280 0.606021 0.12704422 :BAN00036: 36 0.486209 0.633002 0.06769258 :BAN00037: 37 0.561365 0.719147 0.00000000 :BAN00038: 38 0.568713 0.725754 0.00000000 :BAN00039: 39 0.688506 0.842980 0.00000000 :BAN00040: 40 0.754851 0.907345 0.00000000 :BAN00041: 41 0.839302 0.960769 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072039 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239133 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1765 0.0268 2.1247 4.3083 0.0000 1.2796 1.2611 1.1830 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1002 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.044722 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5304 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5724 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.339483 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429713101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2105704471 = 26.1843179359 sum_i Sigma_oo(i)*n(i)/2= 81.9845474933 *n/2= 81.8498861782 :EORB -0.681966893708 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325969059 Ry :2S 001: 2S -431.308752468 Ry :2PP001: 2P* -406.201387518 Ry :2P 001: 2P -378.143466461 Ry :3S 001: 3S -90.233135226 Ry :3PP001: 3P* -79.700281750 Ry :3P 001: 3P -74.276853279 Ry :3DD001: 3D* -55.807458528 Ry :3D 001: 3D -54.651451224 Ry :4S 001: 4S -16.878410083 Ry :4PP001: 4P* -13.050318707 Ry :4P 001: 4P -11.920163415 Ry :4DD001: 4D* -5.670424849 Ry :4D 001: 4D -5.478358507 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280383291 Ry :2S 002: 2S -59.205005700 Ry :2PP002: 2P* -50.907173260 Ry :2P 002: 2P -49.989754319 Ry :3S 002: 3S -5.873814335 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.259 0.000 0.000 -453.259 :1S 003: 1S -860.107190090 Ry :2S 003: 2S -108.239849074 Ry :2PP003: 2P* -96.596378382 Ry :2P 003: 2P -93.909096773 Ry :3S 003: 3S -12.997047950 Ry :3PP003: 3P* -9.086019688 Ry :3P 003: 3P -8.716978697 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900363 0.000000 485343.552322 485746.452685 :RTO002: 2 6.067902 0.000000 15302.945580 15309.013482 :RTO003: 3 40.991249 0.000000 36570.167229 36611.158478 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025284 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552731 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698119 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348692 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001359 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005788 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000566 :DIS : CHARGE DISTANCE ( 0.0005788 for atom 2 spin 1) 0.0002814 :BIG check (qbig,qrms,qtot) 0.193D-03 0.264D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66634 DISTAN 0.0000889 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001833 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 0.9563 Expected 0.0166 Next 0.0134 All 0.9559 :INFO : Bounds 0.876D-01 0.200D+00 0.748D+01 0.876D-01 :DIRM : MEMORY 8/8 RESCALE 3.961 RED 0.956 PRED 0.017 NEXT 0.013 :INFO : DMIXM and Projections 0.876D-01 0.134D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.162D-03 ANGLE= 160.1 DEGREES :DIRB : |BROYD|= 0.503D-03 |PRATT|= 0.750D-03 ANGLE= 155.2 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348638 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.967347 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.923 0.000 0.000 121.923 partial forces TOTAL FORCE 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 0.000 121.923 partial forces TOTAL FORCE WITH 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 121.923000000 partial forces ------- Ba122.scf0 -------- --------- :ITE831:831. 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 = 0.17808E+00 :EFG001: EFG = -8.25748 *10**21 V / m**2 V20 TOT/SRF= -7.15118 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12874 0.00000 0.00000 4.12874 0.00000 0.00000 0.00000 4.12874 0.00000 0.00000 4.12874 0.00000 0.00000 0.00000 -8.25748 0.00000 0.00000 -8.25748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 1.07569 *10**21 V / m**2 V20 TOT/SRF= 0.93157 -0.02995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53784 0.00000 0.00000 -0.53784 0.00000 0.00000 0.00000 -0.53784 0.00000 0.00000 -0.53784 0.00000 0.00000 0.00000 1.07569 0.00000 0.00000 1.07569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.32834 *10**21 V / m**2 V20 TOT/SRF= -0.28436 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16417 0.00000 0.00000 0.16417 0.00000 0.00000 0.00000 0.16417 0.00000 0.00000 0.16417 0.00000 0.00000 0.00000 -0.32834 0.00000 0.00000 -0.32834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.173 0.000 0.000 575.173 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113122E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044880E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044880E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859518E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859518E-03 :DEN : DENSITY INTEGRALS = -12241.309550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51975 -0.77967 -0.74008 v5,v5c,v5x -1.51975 -0.77967 -0.74008 :VZERY:v0,v0c,v0x -1.84201 -1.07962 -0.76239 v5,v5c,v5x -1.84201 -1.07962 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845888 -3.3845888 -3.3795851 -3.3795851 -3.3765786 :EIG00006: -3.3754967 -2.0033536 -2.0033370 -2.0033370 -2.0033270 :EIG00011: -2.0033270 -2.0032910 -2.0024603 -2.0023978 -2.0023334 :EIG00016: -2.0022503 -1.4608312 -0.4017974 -0.3577738 -0.3577738 :EIG00021: -0.3151012 -0.1766780 0.1965159 0.2982501 0.3116411 :EIG00026: 0.3116411 0.3520005 0.3780845 0.3780845 0.4542163 :EIG00031: 0.4581754 0.4972476 0.5175267 0.5175267 0.5411769 :EIG00036: 0.6199551 0.7191492 0.7257544 0.7257544 0.7897249 :EIG00041: 0.8522359 0.8795968 0.9022438 0.9596313 0.9596313 :EIG00046: 0.9783895 1.1287991 1.1331655 1.1331655 1.1676544 :EIG00051: 1.1895784 1.1951868 1.1959979 1.1959979 1.2329262 :EIG00056: 1.2329262 1.2870743 1.4078593 1.4078593 1.4771230 :EIG00061: 1.5350653 1.5642172 1.5783581 1.5904454 1.5904454 :EIG00066: 1.6492862 1.8968789 1.9006833 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303374 0.344882 2.00000000 :BAN00027: 27 0.318707 0.361850 2.00000000 :BAN00028: 28 0.335032 0.394269 2.00000000 :BAN00029: 29 0.367822 0.420264 2.00000000 :BAN00030: 30 0.402557 0.457419 2.00000000 :BAN00031: 31 0.411897 0.497343 2.00000000 :BAN00032: 32 0.425916 0.502815 2.00000000 :BAN00033: 33 0.449852 0.531492 1.94044262 :BAN00034: 34 0.462346 0.532240 1.86484399 :BAN00035: 35 0.479278 0.606023 0.12703627 :BAN00036: 36 0.486211 0.633005 0.06767713 :BAN00037: 37 0.561367 0.719149 0.00000000 :BAN00038: 38 0.568716 0.725754 0.00000000 :BAN00039: 39 0.688510 0.842981 0.00000000 :BAN00040: 40 0.754855 0.907349 0.00000000 :BAN00041: 41 0.839306 0.960772 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.238990 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1764 0.0268 2.1247 4.3083 0.0000 1.2796 1.2610 1.1829 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1002 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.039471 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5304 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5724 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.339729 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429576622 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2105704471 = 26.1843179359 sum_i Sigma_oo(i)*n(i)/2= 81.9845474933 *n/2= 81.8498861782 :EORB -0.681966893708 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325959324 Ry :2S 001: 2S -431.308743104 Ry :2PP001: 2P* -406.201378066 Ry :2P 001: 2P -378.143457038 Ry :3S 001: 3S -90.233126732 Ry :3PP001: 3P* -79.700273214 Ry :3P 001: 3P -74.276844787 Ry :3DD001: 3D* -55.807449912 Ry :3D 001: 3D -54.651442624 Ry :4S 001: 4S -16.878402643 Ry :4PP001: 4P* -13.050311304 Ry :4P 001: 4P -11.920156062 Ry :4DD001: 4D* -5.670417595 Ry :4D 001: 4D -5.478351269 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280374157 Ry :2S 002: 2S -59.204995294 Ry :2PP002: 2P* -50.907162882 Ry :2P 002: 2P -49.989743942 Ry :3S 002: 3S -5.873810576 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.239 0.000 0.000 -453.239 :1S 003: 1S -860.107188509 Ry :2S 003: 2S -108.239847593 Ry :2PP003: 2P* -96.596376921 Ry :2P 003: 2P -93.909095310 Ry :3S 003: 3S -12.997045587 Ry :3PP003: 3P* -9.086017329 Ry :3P 003: 3P -8.716976324 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900070 0.000000 485343.552099 485746.452169 :RTO002: 2 6.067957 0.000000 15302.945452 15309.013409 :RTO003: 3 40.991223 0.000000 36570.167241 36611.158464 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349432 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348638 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006227 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000650 :DIS : CHARGE DISTANCE ( 0.0006227 for atom 2 spin 1) 0.0003043 :BIG check (qbig,qrms,qtot) 0.208D-03 0.284D-03 0.304D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66639 DISTAN 0.0000964 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001989 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 1.0851 Expected 0.0134 Next 0.0424 All 1.0854 :INFO : Bounds 0.807D-01 0.200D+00 0.236D+01 0.807D-01 :DIRM : MEMORY 8/8 RESCALE 4.276 RED 1.085 PRED 0.013 NEXT 0.042 :INFO : DMIXM and Projections 0.807D-01 0.424D-01 :DIRP : |BROYD|= 0.171D-02 |PRATT|= 0.175D-03 ANGLE= 15.0 DEGREES :DIRB : |BROYD|= 0.622D-02 |PRATT|= 0.753D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553673 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349263 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.967347 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.934 0.000 0.000 121.934 partial forces TOTAL FORCE 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 0.000 121.934 partial forces TOTAL FORCE WITH 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 121.934000000 partial forces ------- Ba122.scf0 -------- --------- :ITE832:832. 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 = 0.17800E+00 :EFG001: EFG = -8.28491 *10**21 V / m**2 V20 TOT/SRF= -7.17494 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14246 0.00000 0.00000 4.14246 0.00000 0.00000 0.00000 4.14246 0.00000 0.00000 4.14246 0.00000 0.00000 0.00000 -8.28491 0.00000 0.00000 -8.28491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.03496 *10**21 V / m**2 V20 TOT/SRF= 0.89630 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51748 0.00000 0.00000 -0.51748 0.00000 0.00000 0.00000 -0.51748 0.00000 0.00000 -0.51748 0.00000 0.00000 0.00000 1.03496 0.00000 0.00000 1.03496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.35069 *10**21 V / m**2 V20 TOT/SRF= -0.30370 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17534 0.00000 0.00000 0.17534 0.00000 0.00000 0.00000 0.17534 0.00000 0.00000 0.17534 0.00000 0.00000 0.00000 -0.35069 0.00000 0.00000 -0.35069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.865 0.000 0.000 574.865 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113267E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043529E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043529E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853030E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853030E-03 :DEN : DENSITY INTEGRALS = -12241.298763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77977 -0.77977 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51984 -0.77977 -0.74007 v5,v5c,v5x -1.51984 -0.77977 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07961 -0.76238 v5,v5c,v5x -1.84200 -1.07961 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846953 -3.3846953 -3.3796923 -3.3796923 -3.3764940 :EIG00006: -3.3754121 -2.0033876 -2.0033652 -2.0033652 -2.0033553 :EIG00011: -2.0033553 -2.0033250 -2.0024945 -2.0024237 -2.0023675 :EIG00016: -2.0022763 -1.4609198 -0.4018517 -0.3578673 -0.3578673 :EIG00021: -0.3150839 -0.1766830 0.1965155 0.2982116 0.3116662 :EIG00026: 0.3116662 0.3519403 0.3781038 0.3781038 0.4542484 :EIG00031: 0.4582322 0.4971419 0.5175442 0.5175442 0.5410770 :EIG00036: 0.6198938 0.7191254 0.7257412 0.7257412 0.7897269 :EIG00041: 0.8521985 0.8796224 0.9022237 0.9595982 0.9595982 :EIG00046: 0.9783057 1.1288254 1.1330806 1.1330806 1.1675705 :EIG00051: 1.1895226 1.1951112 1.1959318 1.1959318 1.2329171 :EIG00056: 1.2329171 1.2870478 1.4078320 1.4078320 1.4771289 :EIG00061: 1.5350438 1.5642180 1.5783556 1.5904085 1.5904085 :EIG00066: 1.6492479 1.8968958 1.9006934 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303399 0.344894 2.00000000 :BAN00027: 27 0.318716 0.361826 2.00000000 :BAN00028: 28 0.335035 0.394299 2.00000000 :BAN00029: 29 0.367826 0.420230 2.00000000 :BAN00030: 30 0.402559 0.457469 2.00000000 :BAN00031: 31 0.411922 0.497237 2.00000000 :BAN00032: 32 0.425902 0.502790 2.00000000 :BAN00033: 33 0.449835 0.531511 1.94043060 :BAN00034: 34 0.462371 0.532260 1.86457733 :BAN00035: 35 0.479297 0.605995 0.12713505 :BAN00036: 36 0.486188 0.632970 0.06785702 :BAN00037: 37 0.561337 0.719125 0.00000000 :BAN00038: 38 0.568680 0.725741 0.00000000 :BAN00039: 39 0.688455 0.842970 0.00000000 :BAN00040: 40 0.754802 0.907289 0.00000000 :BAN00041: 41 0.839251 0.960732 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3111 0.1988 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.241252 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035806 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1765 0.0268 2.1246 4.3082 0.0000 1.2792 1.2617 1.1834 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3151 6.1003 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.101243 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803327 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5304 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3128 1.5724 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.336649 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431366681 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2105704471 = 26.1843179359 sum_i Sigma_oo(i)*n(i)/2= 81.9845474933 *n/2= 81.8498861782 :EORB -0.681966893708 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326071570 Ry :2S 001: 2S -431.308853612 Ry :2PP001: 2P* -406.201489011 Ry :2P 001: 2P -378.143567836 Ry :3S 001: 3S -90.233232396 Ry :3PP001: 3P* -79.700379114 Ry :3P 001: 3P -74.276950427 Ry :3DD001: 3D* -55.807556276 Ry :3D 001: 3D -54.651548898 Ry :4S 001: 4S -16.878501615 Ry :4PP001: 4P* -13.050410005 Ry :4P 001: 4P -11.920254405 Ry :4DD001: 4D* -5.670515185 Ry :4D 001: 4D -5.478448742 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280502400 Ry :2S 002: 2S -59.205138800 Ry :2PP002: 2P* -50.907306218 Ry :2P 002: 2P -49.989887255 Ry :3S 002: 3S -5.873861935 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.239 0.000 0.000 -453.239 :1S 003: 1S -860.107226061 Ry :2S 003: 2S -108.239880341 Ry :2PP003: 2P* -96.596410181 Ry :2P 003: 2P -93.909128499 Ry :3S 003: 3S -12.997077351 Ry :3PP003: 3P* -9.086048956 Ry :3P 003: 3P -8.717007903 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904026 0.000000 485343.553451 485746.457478 :RTO002: 2 6.067192 0.000000 15302.947311 15309.014503 :RTO003: 3 40.991460 0.000000 36570.167551 36611.159011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349202 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553673 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349263 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025033 :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 = 0.0000150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000163 :DIS : CHARGE DISTANCE ( 0.0000163 for atom 3 spin 1) 0.0000151 :BIG check (qbig,qrms,qtot) 0.542D-05 0.107D-04 0.151D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66595 DISTAN 0.0000111 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000059 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.0841 Expected 0.0424 Next 0.9731 All 0.0371 :INFO : Bounds 0.161D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.709 RED 0.084 PRED 0.042 NEXT 0.973 :INFO : DMIXM and Projections 0.103D+00 0.973D+00 :DIRP : |BROYD|= 0.300D-04 |PRATT|= 0.222D-04 ANGLE= 10.0 DEGREES :DIRB : |BROYD|= 0.489D-04 |PRATT|= 0.354D-04 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697737 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349260 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.967332 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.626 0.000 0.000 121.626 partial forces TOTAL FORCE 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 0.000 121.626 partial forces TOTAL FORCE WITH 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 121.626000000 partial forces ------- Ba122.scf0 -------- --------- :ITE833:833. 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 = 0.17800E+00 :EFG001: EFG = -8.28531 *10**21 V / m**2 V20 TOT/SRF= -7.17529 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14266 0.00000 0.00000 4.14266 0.00000 0.00000 0.00000 4.14266 0.00000 0.00000 4.14266 0.00000 0.00000 0.00000 -8.28531 0.00000 0.00000 -8.28531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 1.03572 *10**21 V / m**2 V20 TOT/SRF= 0.89696 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51786 0.00000 0.00000 -0.51786 0.00000 0.00000 0.00000 -0.51786 0.00000 0.00000 -0.51786 0.00000 0.00000 0.00000 1.03572 0.00000 0.00000 1.03572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.35068 *10**21 V / m**2 V20 TOT/SRF= -0.30370 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17534 0.00000 0.00000 0.17534 0.00000 0.00000 0.00000 0.17534 0.00000 0.00000 0.17534 0.00000 0.00000 0.00000 -0.35068 0.00000 0.00000 -0.35068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.849 0.000 0.000 574.849 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113198E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043434E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852975E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852975E-03 :DEN : DENSITY INTEGRALS = -12241.298859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77977 -0.77977 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51984 -0.77977 -0.74007 v5,v5c,v5x -1.51984 -0.77977 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07961 -0.76238 v5,v5c,v5x -1.84200 -1.07961 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846955 -3.3846955 -3.3796926 -3.3796926 -3.3764940 :EIG00006: -3.3754121 -2.0033865 -2.0033642 -2.0033642 -2.0033542 :EIG00011: -2.0033542 -2.0033239 -2.0024934 -2.0024226 -2.0023665 :EIG00016: -2.0022752 -1.4609207 -0.4018521 -0.3578683 -0.3578683 :EIG00021: -0.3150830 -0.1766823 0.1965156 0.2982119 0.3116667 :EIG00026: 0.3116667 0.3519405 0.3781045 0.3781045 0.4542484 :EIG00031: 0.4582324 0.4971418 0.5175445 0.5175445 0.5410769 :EIG00036: 0.6198929 0.7191257 0.7257413 0.7257413 0.7897272 :EIG00041: 0.8521980 0.8796227 0.9022240 0.9595980 0.9595980 :EIG00046: 0.9783047 1.1288257 1.1330799 1.1330799 1.1675700 :EIG00051: 1.1895224 1.1951108 1.1959315 1.1959315 1.2329174 :EIG00056: 1.2329174 1.2870474 1.4078321 1.4078321 1.4771292 :EIG00061: 1.5350440 1.5642186 1.5783561 1.5904084 1.5904084 :EIG00066: 1.6492478 1.8968961 1.9006937 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303399 0.344894 2.00000000 :BAN00027: 27 0.318716 0.361827 2.00000000 :BAN00028: 28 0.335035 0.394299 2.00000000 :BAN00029: 29 0.367827 0.420230 2.00000000 :BAN00030: 30 0.402559 0.457469 2.00000000 :BAN00031: 31 0.411923 0.497237 2.00000000 :BAN00032: 32 0.425902 0.502790 2.00000000 :BAN00033: 33 0.449835 0.531512 1.94043034 :BAN00034: 34 0.462371 0.532260 1.86457688 :BAN00035: 35 0.479297 0.605994 0.12713555 :BAN00036: 36 0.486189 0.632970 0.06785724 :BAN00037: 37 0.561337 0.719126 0.00000000 :BAN00038: 38 0.568680 0.725741 0.00000000 :BAN00039: 39 0.688454 0.842970 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839251 0.960732 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239670 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1769 0.0268 2.1246 4.3083 0.0000 1.2795 1.2600 1.1818 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1006 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.933903 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803316 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5723 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.327407 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431119941 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2143745097 = 26.1851191925 sum_i Sigma_oo(i)*n(i)/2= 81.9896314245 *n/2= 81.9677627518 :EORB -0.698735245002 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326068750 Ry :2S 001: 2S -431.308851265 Ry :2PP001: 2P* -406.201486560 Ry :2P 001: 2P -378.143565420 Ry :3S 001: 3S -90.233231016 Ry :3PP001: 3P* -79.700377687 Ry :3P 001: 3P -74.276949050 Ry :3DD001: 3D* -55.807554765 Ry :3D 001: 3D -54.651547404 Ry :4S 001: 4S -16.878501405 Ry :4PP001: 4P* -13.050409835 Ry :4P 001: 4P -11.920254292 Ry :4DD001: 4D* -5.670515184 Ry :4D 001: 4D -5.478448758 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280502950 Ry :2S 002: 2S -59.205139538 Ry :2PP002: 2P* -50.907306938 Ry :2P 002: 2P -49.989887977 Ry :3S 002: 3S -5.873862176 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.229 0.000 0.000 -453.229 :1S 003: 1S -860.107225271 Ry :2S 003: 2S -108.239879475 Ry :2PP003: 2P* -96.596409334 Ry :2P 003: 2P -93.909127649 Ry :3S 003: 3S -12.997076245 Ry :3PP003: 3P* -9.086047854 Ry :3P 003: 3P -8.717006798 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902702 0.000000 485343.553199 485746.455901 :RTO002: 2 6.067782 0.000000 15302.947329 15309.015112 :RTO003: 3 40.993850 0.000000 36570.167546 36611.161396 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2487667 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025076 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697737 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349260 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000441 :DIS : CHARGE DISTANCE ( 0.0004129 for atom 2 spin 1) 0.0002004 :BIG check (qbig,qrms,qtot) 0.138D-03 0.188D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66597 DISTAN 0.0000591 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002211 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 26.9045 Expected 0.9731 Next 0.0312 All 29.3009 :INFO : Bounds 0.514D-01 0.200D+00 0.321D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.773 RED 26.905 PRED 0.973 NEXT 0.031 :INFO : DMIXM and Projections 0.514D-01 0.312D-01 :DIRP : |BROYD|= 0.104D-04 |PRATT|= 0.601D-04 ANGLE= 93.5 DEGREES :DIRB : |BROYD|= 0.283D-04 |PRATT|= 0.522D-03 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697738 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349270 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025027 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983878 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.620 0.000 0.000 121.620 partial forces TOTAL FORCE 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 0.000 121.620 partial forces TOTAL FORCE WITH 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 121.620000000 partial forces ------- Ba122.scf0 -------- --------- :ITE834:834. 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 = 0.17800E+00 :EFG001: EFG = -8.28529 *10**21 V / m**2 V20 TOT/SRF= -7.17527 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14265 0.00000 0.00000 4.14265 0.00000 0.00000 0.00000 4.14265 0.00000 0.00000 4.14265 0.00000 0.00000 0.00000 -8.28529 0.00000 0.00000 -8.28529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 1.03515 *10**21 V / m**2 V20 TOT/SRF= 0.89647 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51758 0.00000 0.00000 -0.51758 0.00000 0.00000 0.00000 -0.51758 0.00000 0.00000 -0.51758 0.00000 0.00000 0.00000 1.03515 0.00000 0.00000 1.03515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.35077 *10**21 V / m**2 V20 TOT/SRF= -0.30378 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17539 0.00000 0.00000 0.17539 0.00000 0.00000 0.00000 0.17539 0.00000 0.00000 0.17539 0.00000 0.00000 0.00000 -0.35077 0.00000 0.00000 -0.35077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.874 0.000 0.000 574.874 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113213E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113213E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043433E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852962E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852962E-03 :DEN : DENSITY INTEGRALS = -12241.298777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77977 -0.77977 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51984 -0.77977 -0.74007 v5,v5c,v5x -1.51984 -0.77977 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07961 -0.76238 v5,v5c,v5x -1.84200 -1.07961 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846957 -3.3846957 -3.3796928 -3.3796928 -3.3764926 :EIG00006: -3.3754107 -2.0033879 -2.0033655 -2.0033655 -2.0033555 :EIG00011: -2.0033555 -2.0033253 -2.0024948 -2.0024240 -2.0023679 :EIG00016: -2.0022765 -1.4609203 -0.4018520 -0.3578678 -0.3578678 :EIG00021: -0.3150837 -0.1766829 0.1965156 0.2982114 0.3116667 :EIG00026: 0.3116667 0.3519401 0.3781042 0.3781042 0.4542491 :EIG00031: 0.4582332 0.4971414 0.5175447 0.5175447 0.5410765 :EIG00036: 0.6198934 0.7191254 0.7257414 0.7257414 0.7897270 :EIG00041: 0.8521983 0.8796229 0.9022237 0.9595981 0.9595981 :EIG00046: 0.9783052 1.1288258 1.1330802 1.1330802 1.1675703 :EIG00051: 1.1895225 1.1951110 1.1959316 1.1959316 1.2329171 :EIG00056: 1.2329171 1.2870477 1.4078320 1.4078320 1.4771290 :EIG00061: 1.5350438 1.5642182 1.5783557 1.5904085 1.5904085 :EIG00066: 1.6492479 1.8968960 1.9006936 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303399 0.344894 2.00000000 :BAN00027: 27 0.318716 0.361826 2.00000000 :BAN00028: 28 0.335035 0.394299 2.00000000 :BAN00029: 29 0.367827 0.420230 2.00000000 :BAN00030: 30 0.402559 0.457470 2.00000000 :BAN00031: 31 0.411923 0.497237 2.00000000 :BAN00032: 32 0.425902 0.502790 2.00000000 :BAN00033: 33 0.449835 0.531512 1.94043032 :BAN00034: 34 0.462371 0.532260 1.86457469 :BAN00035: 35 0.479297 0.605995 0.12713600 :BAN00036: 36 0.486189 0.632970 0.06785899 :BAN00037: 37 0.561337 0.719125 0.00000000 :BAN00038: 38 0.568680 0.725741 0.00000000 :BAN00039: 39 0.688455 0.842970 0.00000000 :BAN00040: 40 0.754802 0.907288 0.00000000 :BAN00041: 41 0.839251 0.960732 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239646 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1769 0.0268 2.1246 4.3083 0.0000 1.2795 1.2600 1.1818 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1006 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.934396 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803319 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5723 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.327385 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431143584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2143745097 = 26.1851191925 sum_i Sigma_oo(i)*n(i)/2= 81.9896314245 *n/2= 81.9677627518 :EORB -0.698735245002 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326070257 Ry :2S 001: 2S -431.308852524 Ry :2PP001: 2P* -406.201487874 Ry :2P 001: 2P -378.143566715 Ry :3S 001: 3S -90.233231764 Ry :3PP001: 3P* -79.700378459 Ry :3P 001: 3P -74.276949796 Ry :3DD001: 3D* -55.807555582 Ry :3D 001: 3D -54.651548212 Ry :4S 001: 4S -16.878501531 Ry :4PP001: 4P* -13.050409939 Ry :4P 001: 4P -11.920254366 Ry :4DD001: 4D* -5.670515197 Ry :4D 001: 4D -5.478448762 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280501781 Ry :2S 002: 2S -59.205138604 Ry :2PP002: 2P* -50.907305968 Ry :2P 002: 2P -49.989887010 Ry :3S 002: 3S -5.873861769 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.244 0.000 0.000 -453.244 :1S 003: 1S -860.107226716 Ry :2S 003: 2S -108.239880897 Ry :2PP003: 2P* -96.596410756 Ry :2P 003: 2P -93.909129071 Ry :3S 003: 3S -12.997077657 Ry :3PP003: 3P* -9.086049261 Ry :3P 003: 3P -8.717008203 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902705 0.000000 485343.553333 485746.456038 :RTO002: 2 6.067782 0.000000 15302.947314 15309.015097 :RTO003: 3 40.993874 0.000000 36570.167556 36611.161430 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2487683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353555 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697738 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349270 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025027 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000891 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000443 :DIS : CHARGE DISTANCE ( 0.0004085 for atom 2 spin 1) 0.0001989 :BIG check (qbig,qrms,qtot) 0.136D-03 0.186D-03 0.199D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66596 DISTAN 0.0000591 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002199 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 0.9977 Expected 0.0312 Next 0.0276 All 0.9949 :INFO : Bounds 0.516D-01 0.200D+00 0.362D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.847 RED 0.998 PRED 0.031 NEXT 0.028 :INFO : DMIXM and Projections 0.516D-01 0.276D-01 :DIRP : |BROYD|= 0.278D-04 |PRATT|= 0.617D-04 ANGLE= 89.3 DEGREES :DIRB : |BROYD|= 0.776D-04 |PRATT|= 0.522D-03 ANGLE= 129.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349247 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983877 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.630 0.000 0.000 121.630 partial forces TOTAL FORCE 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 0.000 121.630 partial forces TOTAL FORCE WITH 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 121.630000000 partial forces ------- Ba122.scf0 -------- --------- :ITE835:835. 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 = 0.17800E+00 :EFG001: EFG = -8.28544 *10**21 V / m**2 V20 TOT/SRF= -7.17540 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14272 0.00000 0.00000 4.14272 0.00000 0.00000 0.00000 4.14272 0.00000 0.00000 4.14272 0.00000 0.00000 0.00000 -8.28544 0.00000 0.00000 -8.28544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 1.03669 *10**21 V / m**2 V20 TOT/SRF= 0.89780 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51835 0.00000 0.00000 -0.51835 0.00000 0.00000 0.00000 -0.51835 0.00000 0.00000 -0.51835 0.00000 0.00000 0.00000 1.03669 0.00000 0.00000 1.03669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.35050 *10**21 V / m**2 V20 TOT/SRF= -0.30354 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17525 0.00000 0.00000 0.17525 0.00000 0.00000 0.00000 0.17525 0.00000 0.00000 0.17525 0.00000 0.00000 0.00000 -0.35050 0.00000 0.00000 -0.35050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.831 0.000 0.000 574.831 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113175E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113175E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043419E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043419E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853001E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853001E-03 :DEN : DENSITY INTEGRALS = -12241.299015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77977 -0.77977 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51984 -0.77977 -0.74006 v5,v5c,v5x -1.51984 -0.77977 -0.74006 :VZERY:v0,v0c,v0x -1.84200 -1.07961 -0.76238 v5,v5c,v5x -1.84200 -1.07961 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846952 -3.3846952 -3.3796923 -3.3796923 -3.3764959 :EIG00006: -3.3754140 -2.0033860 -2.0033638 -2.0033638 -2.0033538 :EIG00011: -2.0033538 -2.0033233 -2.0024928 -2.0024223 -2.0023659 :EIG00016: -2.0022749 -1.4609201 -0.4018515 -0.3578681 -0.3578681 :EIG00021: -0.3150826 -0.1766817 0.1965154 0.2982123 0.3116665 :EIG00026: 0.3116665 0.3519411 0.3781046 0.3781046 0.4542475 :EIG00031: 0.4582314 0.4971424 0.5175441 0.5175441 0.5410775 :EIG00036: 0.6198927 0.7191259 0.7257413 0.7257413 0.7897275 :EIG00041: 0.8521981 0.8796226 0.9022244 0.9595983 0.9595983 :EIG00046: 0.9783046 1.1288257 1.1330804 1.1330804 1.1675710 :EIG00051: 1.1895232 1.1951119 1.1959325 1.1959325 1.2329177 :EIG00056: 1.2329177 1.2870472 1.4078328 1.4078328 1.4771295 :EIG00061: 1.5350444 1.5642193 1.5783565 1.5904088 1.5904088 :EIG00066: 1.6492484 1.8968963 1.9006937 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303399 0.344894 2.00000000 :BAN00027: 27 0.318716 0.361827 2.00000000 :BAN00028: 28 0.335035 0.394299 2.00000000 :BAN00029: 29 0.367827 0.420230 2.00000000 :BAN00030: 30 0.402559 0.457468 2.00000000 :BAN00031: 31 0.411922 0.497238 2.00000000 :BAN00032: 32 0.425902 0.502790 2.00000000 :BAN00033: 33 0.449835 0.531511 1.94043051 :BAN00034: 34 0.462370 0.532260 1.86458006 :BAN00035: 35 0.479296 0.605994 0.12713463 :BAN00036: 36 0.486188 0.632970 0.06785480 :BAN00037: 37 0.561336 0.719126 0.00000000 :BAN00038: 38 0.568680 0.725741 0.00000000 :BAN00039: 39 0.688454 0.842970 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839251 0.960732 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239695 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1769 0.0268 2.1246 4.3083 0.0000 1.2795 1.2600 1.1818 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1006 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.933175 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5723 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.327463 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431112627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2143745097 = 26.1851191925 sum_i Sigma_oo(i)*n(i)/2= 81.9896314245 *n/2= 81.9677627518 :EORB -0.698735245002 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326062516 Ry :2S 001: 2S -431.308845724 Ry :2PP001: 2P* -406.201480867 Ry :2P 001: 2P -378.143559778 Ry :3S 001: 3S -90.233226872 Ry :3PP001: 3P* -79.700373474 Ry :3P 001: 3P -74.276944909 Ry :3DD001: 3D* -55.807550430 Ry :3D 001: 3D -54.651543095 Ry :4S 001: 4S -16.878499004 Ry :4PP001: 4P* -13.050407501 Ry :4P 001: 4P -11.920252046 Ry :4DD001: 4D* -5.670513122 Ry :4D 001: 4D -5.478446725 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280503817 Ry :2S 002: 2S -59.205140189 Ry :2PP002: 2P* -50.907307618 Ry :2P 002: 2P -49.989888655 Ry :3S 002: 3S -5.873862620 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.218 0.000 0.000 -453.218 :1S 003: 1S -860.107226356 Ry :2S 003: 2S -108.239880163 Ry :2PP003: 2P* -96.596410103 Ry :2P 003: 2P -93.909128407 Ry :3S 003: 3S -12.997075825 Ry :3PP003: 3P* -9.086047430 Ry :3P 003: 3P -8.717006356 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902600 0.000000 485343.552821 485746.455421 :RTO002: 2 6.067785 0.000000 15302.947339 15309.015123 :RTO003: 3 40.993834 0.000000 36570.167565 36611.161399 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2487636 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353635 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025054 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349247 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025065 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004172 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000434 :DIS : CHARGE DISTANCE ( 0.0004172 for atom 2 spin 1) 0.0002019 :BIG check (qbig,qrms,qtot) 0.139D-03 0.190D-03 0.202D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0000592 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002227 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 1.0069 Expected 0.0276 Next 0.0250 All 1.0126 :INFO : Bounds 0.510D-01 0.200D+00 0.400D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.927 RED 1.007 PRED 0.028 NEXT 0.025 :INFO : DMIXM and Projections 0.510D-01 0.250D-01 :DIRP : |BROYD|= 0.233D-04 |PRATT|= 0.622D-04 ANGLE= 113.2 DEGREES :DIRB : |BROYD|= 0.901D-04 |PRATT|= 0.522D-03 ANGLE= 129.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983879 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.613 0.000 0.000 121.613 partial forces TOTAL FORCE 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 0.000 121.613 partial forces TOTAL FORCE WITH 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 121.613000000 partial forces ------- Ba122.scf0 -------- --------- :ITE836:836. 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 = 0.17800E+00 :EFG001: EFG = -8.28581 *10**21 V / m**2 V20 TOT/SRF= -7.17572 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14290 0.00000 0.00000 4.14290 0.00000 0.00000 0.00000 4.14290 0.00000 0.00000 4.14290 0.00000 0.00000 0.00000 -8.28581 0.00000 0.00000 -8.28581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 1.03766 *10**21 V / m**2 V20 TOT/SRF= 0.89864 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51883 0.00000 0.00000 -0.51883 0.00000 0.00000 0.00000 -0.51883 0.00000 0.00000 -0.51883 0.00000 0.00000 0.00000 1.03766 0.00000 0.00000 1.03766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.35043 *10**21 V / m**2 V20 TOT/SRF= -0.30348 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17521 0.00000 0.00000 0.17521 0.00000 0.00000 0.00000 0.17521 0.00000 0.00000 0.17521 0.00000 0.00000 0.00000 -0.35043 0.00000 0.00000 -0.35043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.807 0.000 0.000 574.807 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113188E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113188E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043460E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853017E-03 :DEN : DENSITY INTEGRALS = -12241.299193 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77978 -0.77978 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51984 -0.77978 -0.74006 v5,v5c,v5x -1.51984 -0.77978 -0.74006 :VZERY:v0,v0c,v0x -1.84200 -1.07961 -0.76238 v5,v5c,v5x -1.84200 -1.07961 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846946 -3.3846946 -3.3796917 -3.3796917 -3.3764981 :EIG00006: -3.3754162 -2.0033864 -2.0033644 -2.0033644 -2.0033545 :EIG00011: -2.0033545 -2.0033238 -2.0024932 -2.0024230 -2.0023663 :EIG00016: -2.0022756 -1.4609193 -0.4018504 -0.3578679 -0.3578679 :EIG00021: -0.3150821 -0.1766811 0.1965149 0.2982128 0.3116664 :EIG00026: 0.3116664 0.3519419 0.3781048 0.3781048 0.4542465 :EIG00031: 0.4582305 0.4971433 0.5175438 0.5175438 0.5410785 :EIG00036: 0.6198924 0.7191258 0.7257411 0.7257411 0.7897278 :EIG00041: 0.8521981 0.8796226 0.9022249 0.9595987 0.9595987 :EIG00046: 0.9783043 1.1288258 1.1330812 1.1330812 1.1675725 :EIG00051: 1.1895245 1.1951137 1.1959341 1.1959341 1.2329180 :EIG00056: 1.2329180 1.2870467 1.4078336 1.4078336 1.4771297 :EIG00061: 1.5350452 1.5642204 1.5783572 1.5904095 1.5904095 :EIG00066: 1.6492494 1.8968966 1.9006936 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303399 0.344895 2.00000000 :BAN00027: 27 0.318716 0.361828 2.00000000 :BAN00028: 28 0.335036 0.394299 2.00000000 :BAN00029: 29 0.367827 0.420230 2.00000000 :BAN00030: 30 0.402559 0.457467 2.00000000 :BAN00031: 31 0.411922 0.497238 2.00000000 :BAN00032: 32 0.425901 0.502790 2.00000000 :BAN00033: 33 0.449835 0.531511 1.94042878 :BAN00034: 34 0.462369 0.532259 1.86458050 :BAN00035: 35 0.479295 0.605994 0.12713173 :BAN00036: 36 0.486188 0.632970 0.06785075 :BAN00037: 37 0.561336 0.719126 0.00000000 :BAN00038: 38 0.568680 0.725741 0.00000000 :BAN00039: 39 0.688454 0.842970 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839251 0.960732 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239742 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1769 0.0268 2.1246 4.3083 0.0000 1.2795 1.2600 1.1818 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1006 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.932296 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5723 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.327573 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431121661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2143745097 = 26.1851191925 sum_i Sigma_oo(i)*n(i)/2= 81.9896314245 *n/2= 81.9677627518 :EORB -0.698735245002 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326052605 Ry :2S 001: 2S -431.308836890 Ry :2PP001: 2P* -406.201471799 Ry :2P 001: 2P -378.143550791 Ry :3S 001: 3S -90.233220178 Ry :3PP001: 3P* -79.700366675 Ry :3P 001: 3P -74.276938222 Ry :3DD001: 3D* -55.807543446 Ry :3D 001: 3D -54.651536150 Ry :4S 001: 4S -16.878495044 Ry :4PP001: 4P* -13.050403650 Ry :4P 001: 4P -11.920248338 Ry :4DD001: 4D* -5.670509720 Ry :4D 001: 4D -5.478443370 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280504875 Ry :2S 002: 2S -59.205141017 Ry :2PP002: 2P* -50.907308486 Ry :2P 002: 2P -49.989889518 Ry :3S 002: 3S -5.873862984 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.206 0.000 0.000 -453.206 :1S 003: 1S -860.107230108 Ry :2S 003: 2S -108.239883029 Ry :2PP003: 2P* -96.596413139 Ry :2P 003: 2P -93.909131421 Ry :3S 003: 3S -12.997076503 Ry :3PP003: 3P* -9.086048094 Ry :3P 003: 3P -8.717006982 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902430 0.000000 485343.552228 485746.454659 :RTO002: 2 6.067785 0.000000 15302.947350 15309.015135 :RTO003: 3 40.993823 0.000000 36570.167612 36611.161435 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2487616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353667 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000880 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004209 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000435 :DIS : CHARGE DISTANCE ( 0.0004209 for atom 2 spin 1) 0.0002034 :BIG check (qbig,qrms,qtot) 0.140D-03 0.191D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0000597 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002250 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 1.0098 Expected 0.0250 Next 0.0252 All 1.0101 :INFO : Bounds 0.505D-01 0.200D+00 0.397D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.012 RED 1.010 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.505D-01 0.252D-01 :DIRP : |BROYD|= 0.133D-05 |PRATT|= 0.635D-04 ANGLE= 74.3 DEGREES :DIRB : |BROYD|= 0.502D-05 |PRATT|= 0.522D-03 ANGLE= 68.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983879 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.601 0.000 0.000 121.601 partial forces TOTAL FORCE 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 0.000 121.601 partial forces TOTAL FORCE WITH 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 121.601000000 partial forces ------- Ba122.scf0 -------- --------- :ITE837:837. 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 = 0.17800E+00 :EFG001: EFG = -8.28578 *10**21 V / m**2 V20 TOT/SRF= -7.17570 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14289 0.00000 0.00000 4.14289 0.00000 0.00000 0.00000 4.14289 0.00000 0.00000 4.14289 0.00000 0.00000 0.00000 -8.28578 0.00000 0.00000 -8.28578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 1.03763 *10**21 V / m**2 V20 TOT/SRF= 0.89861 -0.03001 V22 TOT/SRF= 0.00000 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 1.03763 0.00000 0.00000 1.03763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.35042 *10**21 V / m**2 V20 TOT/SRF= -0.30348 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17521 0.00000 0.00000 0.17521 0.00000 0.00000 0.00000 0.17521 0.00000 0.00000 0.17521 0.00000 0.00000 0.00000 -0.35042 0.00000 0.00000 -0.35042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.810 0.000 0.000 574.810 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113187E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043458E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043458E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853019E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853019E-03 :DEN : DENSITY INTEGRALS = -12241.299184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77978 -0.77978 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51984 -0.77978 -0.74006 v5,v5c,v5x -1.51984 -0.77978 -0.74006 :VZERY:v0,v0c,v0x -1.84200 -1.07961 -0.76238 v5,v5c,v5x -1.84200 -1.07961 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846947 -3.3846947 -3.3796917 -3.3796917 -3.3764981 :EIG00006: -3.3754162 -2.0033865 -2.0033645 -2.0033645 -2.0033545 :EIG00011: -2.0033545 -2.0033238 -2.0024933 -2.0024231 -2.0023664 :EIG00016: -2.0022757 -1.4609192 -0.4018504 -0.3578678 -0.3578678 :EIG00021: -0.3150822 -0.1766812 0.1965149 0.2982127 0.3116663 :EIG00026: 0.3116663 0.3519418 0.3781047 0.3781047 0.4542465 :EIG00031: 0.4582305 0.4971432 0.5175437 0.5175437 0.5410784 :EIG00036: 0.6198925 0.7191258 0.7257411 0.7257411 0.7897278 :EIG00041: 0.8521982 0.8796226 0.9022248 0.9595987 0.9595987 :EIG00046: 0.9783044 1.1288258 1.1330813 1.1330813 1.1675726 :EIG00051: 1.1895245 1.1951137 1.1959341 1.1959341 1.2329180 :EIG00056: 1.2329180 1.2870467 1.4078336 1.4078336 1.4771297 :EIG00061: 1.5350452 1.5642204 1.5783571 1.5904095 1.5904095 :EIG00066: 1.6492494 1.8968966 1.9006936 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303399 0.344895 2.00000000 :BAN00027: 27 0.318716 0.361828 2.00000000 :BAN00028: 28 0.335036 0.394298 2.00000000 :BAN00029: 29 0.367827 0.420230 2.00000000 :BAN00030: 30 0.402559 0.457467 2.00000000 :BAN00031: 31 0.411922 0.497238 2.00000000 :BAN00032: 32 0.425901 0.502790 2.00000000 :BAN00033: 33 0.449835 0.531511 1.94042895 :BAN00034: 34 0.462369 0.532259 1.86458065 :BAN00035: 35 0.479295 0.605994 0.12713183 :BAN00036: 36 0.486188 0.632970 0.06785087 :BAN00037: 37 0.561336 0.719126 0.00000000 :BAN00038: 38 0.568680 0.725741 0.00000000 :BAN00039: 39 0.688454 0.842970 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839251 0.960732 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239736 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1769 0.0268 2.1246 4.3083 0.0000 1.2795 1.2600 1.1818 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1006 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.932309 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5723 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.327569 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431124161 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2143745097 = 26.1851191925 sum_i Sigma_oo(i)*n(i)/2= 81.9896314245 *n/2= 81.9677627518 :EORB -0.698735245002 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326052934 Ry :2S 001: 2S -431.308837168 Ry :2PP001: 2P* -406.201472088 Ry :2P 001: 2P -378.143551076 Ry :3S 001: 3S -90.233220354 Ry :3PP001: 3P* -79.700366856 Ry :3P 001: 3P -74.276938399 Ry :3DD001: 3D* -55.807543636 Ry :3D 001: 3D -54.651536338 Ry :4S 001: 4S -16.878495094 Ry :4PP001: 4P* -13.050403695 Ry :4P 001: 4P -11.920248377 Ry :4DD001: 4D* -5.670509745 Ry :4D 001: 4D -5.478443393 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280504816 Ry :2S 002: 2S -59.205140969 Ry :2PP002: 2P* -50.907308435 Ry :2P 002: 2P -49.989889469 Ry :3S 002: 3S -5.873863007 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.208 0.000 0.000 -453.208 :1S 003: 1S -860.107230080 Ry :2S 003: 2S -108.239883029 Ry :2PP003: 2P* -96.596413134 Ry :2P 003: 2P -93.909131417 Ry :3S 003: 3S -12.997076569 Ry :3PP003: 3P* -9.086048161 Ry :3P 003: 3P -8.717007049 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902431 0.000000 485343.552255 485746.454686 :RTO002: 2 6.067786 0.000000 15302.947349 15309.015134 :RTO003: 3 40.993825 0.000000 36570.167610 36611.161435 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2487611 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696645 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353670 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000883 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004209 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000435 :DIS : CHARGE DISTANCE ( 0.0004209 for atom 2 spin 1) 0.0002034 :BIG check (qbig,qrms,qtot) 0.140D-03 0.191D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0000597 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002249 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 0.9998 Expected 0.0252 Next 0.0213 All 0.9998 :INFO : Bounds 0.505D-01 0.200D+00 0.469D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.101 RED 1.000 PRED 0.025 NEXT 0.021 :INFO : DMIXM and Projections 0.505D-01 0.213D-01 :DIRP : |BROYD|= 0.434D-04 |PRATT|= 0.650D-04 ANGLE= 64.4 DEGREES :DIRB : |BROYD|= 0.102D-03 |PRATT|= 0.522D-03 ANGLE= 50.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553553 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349240 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983879 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.602 0.000 0.000 121.602 partial forces TOTAL FORCE 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 0.000 121.602 partial forces TOTAL FORCE WITH 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 121.602000000 partial forces ------- Ba122.scf0 -------- --------- :ITE838:838. 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 = 0.17800E+00 :EFG001: EFG = -8.28599 *10**21 V / m**2 V20 TOT/SRF= -7.17588 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14299 0.00000 0.00000 4.14299 0.00000 0.00000 0.00000 4.14299 0.00000 0.00000 4.14299 0.00000 0.00000 0.00000 -8.28599 0.00000 0.00000 -8.28599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 1.03742 *10**21 V / m**2 V20 TOT/SRF= 0.89844 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51871 0.00000 0.00000 -0.51871 0.00000 0.00000 0.00000 -0.51871 0.00000 0.00000 -0.51871 0.00000 0.00000 0.00000 1.03742 0.00000 0.00000 1.03742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.35036 *10**21 V / m**2 V20 TOT/SRF= -0.30342 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17518 0.00000 0.00000 0.17518 0.00000 0.00000 0.00000 0.17518 0.00000 0.00000 0.17518 0.00000 0.00000 0.00000 -0.35036 0.00000 0.00000 -0.35036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.753 0.000 0.000 574.753 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113132E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113132E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043341E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043341E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852944E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852944E-03 :DEN : DENSITY INTEGRALS = -12241.299362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77978 -0.77978 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51984 -0.77978 -0.74006 v5,v5c,v5x -1.51984 -0.77978 -0.74006 :VZERY:v0,v0c,v0x -1.84200 -1.07961 -0.76238 v5,v5c,v5x -1.84200 -1.07961 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846945 -3.3846945 -3.3796916 -3.3796916 -3.3764939 :EIG00006: -3.3754120 -2.0033828 -2.0033608 -2.0033608 -2.0033508 :EIG00011: -2.0033508 -2.0033202 -2.0024897 -2.0024194 -2.0023628 :EIG00016: -2.0022720 -1.4609226 -0.4018525 -0.3578712 -0.3578712 :EIG00021: -0.3150801 -0.1766797 0.1965158 0.2982137 0.3116687 :EIG00026: 0.3116687 0.3519426 0.3781069 0.3781069 0.4542484 :EIG00031: 0.4582333 0.4971434 0.5175459 0.5175459 0.5410785 :EIG00036: 0.6198900 0.7191266 0.7257423 0.7257423 0.7897285 :EIG00041: 0.8521970 0.8796238 0.9022260 0.9595977 0.9595977 :EIG00046: 0.9783014 1.1288266 1.1330784 1.1330784 1.1675696 :EIG00051: 1.1895226 1.1951109 1.1959319 1.1959319 1.2329186 :EIG00056: 1.2329186 1.2870460 1.4078332 1.4078332 1.4771308 :EIG00061: 1.5350448 1.5642210 1.5783584 1.5904085 1.5904085 :EIG00066: 1.6492482 1.8968976 1.9006946 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303401 0.344896 2.00000000 :BAN00027: 27 0.318718 0.361829 2.00000000 :BAN00028: 28 0.335038 0.394301 2.00000000 :BAN00029: 29 0.367829 0.420232 2.00000000 :BAN00030: 30 0.402561 0.457470 2.00000000 :BAN00031: 31 0.411924 0.497239 2.00000000 :BAN00032: 32 0.425903 0.502789 2.00000000 :BAN00033: 33 0.449837 0.531513 1.94042868 :BAN00034: 34 0.462372 0.532262 1.86457838 :BAN00035: 35 0.479298 0.605994 0.12713624 :BAN00036: 36 0.486190 0.632970 0.06785671 :BAN00037: 37 0.561338 0.719127 0.00000000 :BAN00038: 38 0.568682 0.725742 0.00000000 :BAN00039: 39 0.688452 0.842970 0.00000000 :BAN00040: 40 0.754800 0.907286 0.00000000 :BAN00041: 41 0.839249 0.960731 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072067 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239778 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1769 0.0268 2.1246 4.3083 0.0000 1.2795 1.2600 1.1818 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1006 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.933678 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803310 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5723 0.3162 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.327505 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431009418 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2143745097 = 26.1851191925 sum_i Sigma_oo(i)*n(i)/2= 81.9896314245 *n/2= 81.9677627518 :EORB -0.698735245002 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326053824 Ry :2S 001: 2S -431.308838487 Ry :2PP001: 2P* -406.201473310 Ry :2P 001: 2P -378.143552331 Ry :3S 001: 3S -90.233222557 Ry :3PP001: 3P* -79.700369016 Ry :3P 001: 3P -74.276940601 Ry :3DD001: 3D* -55.807545719 Ry :3D 001: 3D -54.651538436 Ry :4S 001: 4S -16.878498196 Ry :4PP001: 4P* -13.050406819 Ry :4P 001: 4P -11.920251535 Ry :4DD001: 4D* -5.670512957 Ry :4D 001: 4D -5.478446615 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280504106 Ry :2S 002: 2S -59.205140384 Ry :2PP002: 2P* -50.907307842 Ry :2P 002: 2P -49.989888876 Ry :3S 002: 3S -5.873861602 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.176 0.000 0.000 -453.176 :1S 003: 1S -860.107225016 Ry :2S 003: 2S -108.239878392 Ry :2PP003: 2P* -96.596408428 Ry :2P 003: 2P -93.909126720 Ry :3S 003: 3S -12.997072754 Ry :3PP003: 3P* -9.086044364 Ry :3P 003: 3P -8.717003271 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902625 0.000000 485343.552054 485746.454679 :RTO002: 2 6.067768 0.000000 15302.947368 15309.015136 :RTO003: 3 40.993770 0.000000 36570.167634 36611.161404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2487820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696730 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353546 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553553 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349240 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025111 :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 = 0.0004174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000426 :DIS : CHARGE DISTANCE ( 0.0004174 for atom 2 spin 1) 0.0002000 :BIG check (qbig,qrms,qtot) 0.139D-03 0.189D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66601 DISTAN 0.0000585 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002219 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 0.9836 Expected 0.0213 Next 0.0201 All 0.9867 :INFO : Bounds 0.512D-01 0.200D+00 0.497D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.203 RED 0.984 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.512D-01 0.201D-01 :DIRP : |BROYD|= 0.489D-04 |PRATT|= 0.661D-04 ANGLE= 58.3 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.523D-03 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697748 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349253 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983876 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.577 0.000 0.000 121.577 partial forces TOTAL FORCE 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 0.000 121.577 partial forces TOTAL FORCE WITH 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 121.577000000 partial forces ------- Ba122.scf0 -------- --------- :ITE839:839. 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 = 0.17800E+00 :EFG001: EFG = -8.28605 *10**21 V / m**2 V20 TOT/SRF= -7.17593 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14303 0.00000 0.00000 4.14303 0.00000 0.00000 0.00000 4.14303 0.00000 0.00000 4.14303 0.00000 0.00000 0.00000 -8.28605 0.00000 0.00000 -8.28605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 1.03637 *10**21 V / m**2 V20 TOT/SRF= 0.89753 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51819 0.00000 0.00000 -0.51819 0.00000 0.00000 0.00000 -0.51819 0.00000 0.00000 -0.51819 0.00000 0.00000 0.00000 1.03637 0.00000 0.00000 1.03637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.35017 *10**21 V / m**2 V20 TOT/SRF= -0.30326 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17509 0.00000 0.00000 0.17509 0.00000 0.00000 0.00000 0.17509 0.00000 0.00000 0.17509 0.00000 0.00000 0.00000 -0.35017 0.00000 0.00000 -0.35017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.773 0.000 0.000 574.773 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113083E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043178E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852883E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852883E-03 :DEN : DENSITY INTEGRALS = -12241.299512 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77978 -0.77978 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51985 -0.77978 -0.74006 v5,v5c,v5x -1.51985 -0.77978 -0.74006 :VZERY:v0,v0c,v0x -1.84200 -1.07961 -0.76238 v5,v5c,v5x -1.84200 -1.07961 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846955 -3.3846955 -3.3796926 -3.3796926 -3.3764874 :EIG00006: -3.3754055 -2.0033822 -2.0033600 -2.0033600 -2.0033501 :EIG00011: -2.0033501 -2.0033196 -2.0024890 -2.0024186 -2.0023621 :EIG00016: -2.0022711 -1.4609232 -0.4018531 -0.3578719 -0.3578719 :EIG00021: -0.3150796 -0.1766795 0.1965165 0.2982131 0.3116706 :EIG00026: 0.3116706 0.3519413 0.3781080 0.3781080 0.4542513 :EIG00031: 0.4582370 0.4971418 0.5175478 0.5175478 0.5410767 :EIG00036: 0.6198895 0.7191267 0.7257434 0.7257434 0.7897287 :EIG00041: 0.8521969 0.8796251 0.9022259 0.9595974 0.9595974 :EIG00046: 0.9783009 1.1288275 1.1330780 1.1330780 1.1675690 :EIG00051: 1.1895225 1.1951103 1.1959314 1.1959314 1.2329186 :EIG00056: 1.2329186 1.2870461 1.4078332 1.4078332 1.4771312 :EIG00061: 1.5350446 1.5642211 1.5783583 1.5904087 1.5904087 :EIG00066: 1.6492479 1.8968982 1.9006953 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303403 0.344897 2.00000000 :BAN00027: 27 0.318719 0.361829 2.00000000 :BAN00028: 28 0.335038 0.394303 2.00000000 :BAN00029: 29 0.367830 0.420232 2.00000000 :BAN00030: 30 0.402562 0.457473 2.00000000 :BAN00031: 31 0.411926 0.497237 2.00000000 :BAN00032: 32 0.425904 0.502790 2.00000000 :BAN00033: 33 0.449838 0.531515 1.94042821 :BAN00034: 34 0.462375 0.532264 1.86456826 :BAN00035: 35 0.479301 0.605995 0.12713923 :BAN00036: 36 0.486191 0.632970 0.06786429 :BAN00037: 37 0.561339 0.719127 0.00000000 :BAN00038: 38 0.568682 0.725743 0.00000000 :BAN00039: 39 0.688452 0.842971 0.00000000 :BAN00040: 40 0.754799 0.907285 0.00000000 :BAN00041: 41 0.839249 0.960731 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239736 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1769 0.0268 2.1246 4.3083 0.0000 1.2795 1.2600 1.1818 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1006 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.936099 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5723 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.327396 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430957471 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2143745097 = 26.1851191925 sum_i Sigma_oo(i)*n(i)/2= 81.9896314245 *n/2= 81.9677627518 :EORB -0.698735245002 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326052410 Ry :2S 001: 2S -431.308837414 Ry :2PP001: 2P* -406.201472160 Ry :2P 001: 2P -378.143551207 Ry :3S 001: 3S -90.233222181 Ry :3PP001: 3P* -79.700368607 Ry :3P 001: 3P -74.276940226 Ry :3DD001: 3D* -55.807545250 Ry :3D 001: 3D -54.651537979 Ry :4S 001: 4S -16.878498516 Ry :4PP001: 4P* -13.050407155 Ry :4P 001: 4P -11.920251896 Ry :4DD001: 4D* -5.670513360 Ry :4D 001: 4D -5.478447025 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280501048 Ry :2S 002: 2S -59.205137866 Ry :2PP002: 2P* -50.907305232 Ry :2P 002: 2P -49.989886274 Ry :3S 002: 3S -5.873860107 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.186 0.000 0.000 -453.186 :1S 003: 1S -860.107224051 Ry :2S 003: 2S -108.239877601 Ry :2PP003: 2P* -96.596407616 Ry :2P 003: 2P -93.909125911 Ry :3S 003: 3S -12.997071994 Ry :3PP003: 3P* -9.086043608 Ry :3P 003: 3P -8.717002516 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902685 0.000000 485343.551897 485746.454582 :RTO002: 2 6.067760 0.000000 15302.947344 15309.015105 :RTO003: 3 40.993761 0.000000 36570.167715 36611.161476 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2487974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696769 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697748 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349253 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000771 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004091 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000399 :DIS : CHARGE DISTANCE ( 0.0004091 for atom 2 spin 1) 0.0001950 :BIG check (qbig,qrms,qtot) 0.136D-03 0.185D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66604 DISTAN 0.0000570 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002167 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 0.9749 Expected 0.0201 Next 0.0173 All 0.9762 :INFO : Bounds 0.524D-01 0.200D+00 0.577D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.312 RED 0.975 PRED 0.020 NEXT 0.017 :INFO : DMIXM and Projections 0.524D-01 0.173D-01 :DIRP : |BROYD|= 0.745D-04 |PRATT|= 0.677D-04 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.318D-03 |PRATT|= 0.523D-03 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697763 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983873 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.587 0.000 0.000 121.587 partial forces TOTAL FORCE 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 0.000 121.587 partial forces TOTAL FORCE WITH 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 121.587000000 partial forces ------- Ba122.scf0 -------- --------- :ITE840:840. 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 = 0.17800E+00 :EFG001: EFG = -8.28589 *10**21 V / m**2 V20 TOT/SRF= -7.17579 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14294 0.00000 0.00000 4.14294 0.00000 0.00000 0.00000 4.14294 0.00000 0.00000 4.14294 0.00000 0.00000 0.00000 -8.28589 0.00000 0.00000 -8.28589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 1.03303 *10**21 V / m**2 V20 TOT/SRF= 0.89463 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51652 0.00000 0.00000 -0.51652 0.00000 0.00000 0.00000 -0.51652 0.00000 0.00000 -0.51652 0.00000 0.00000 0.00000 1.03303 0.00000 0.00000 1.03303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.34974 *10**21 V / m**2 V20 TOT/SRF= -0.30288 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17487 0.00000 0.00000 0.17487 0.00000 0.00000 0.00000 0.17487 0.00000 0.00000 0.17487 0.00000 0.00000 0.00000 -0.34974 0.00000 0.00000 -0.34974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.861 0.000 0.000 574.861 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113083E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042978E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852822E-03 :DEN : DENSITY INTEGRALS = -12241.299818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77978 -0.77978 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51985 -0.77978 -0.74006 v5,v5c,v5x -1.51985 -0.77978 -0.74006 :VZERY:v0,v0c,v0x -1.84199 -1.07961 -0.76238 v5,v5c,v5x -1.84199 -1.07961 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846979 -3.3846979 -3.3796950 -3.3796950 -3.3764733 :EIG00006: -3.3753914 -2.0033822 -2.0033599 -2.0033599 -2.0033499 :EIG00011: -2.0033499 -2.0033196 -2.0024890 -2.0024183 -2.0023621 :EIG00016: -2.0022709 -1.4609225 -0.4018530 -0.3578709 -0.3578709 :EIG00021: -0.3150800 -0.1766798 0.1965179 0.2982108 0.3116737 :EIG00026: 0.3116737 0.3519373 0.3781094 0.3781094 0.4542576 :EIG00031: 0.4582446 0.4971375 0.5175516 0.5175516 0.5410723 :EIG00036: 0.6198902 0.7191267 0.7257459 0.7257459 0.7897288 :EIG00041: 0.8521978 0.8796276 0.9022249 0.9595971 0.9595971 :EIG00046: 0.9783018 1.1288293 1.1330791 1.1330791 1.1675697 :EIG00051: 1.1895234 1.1951109 1.1959319 1.1959319 1.2329184 :EIG00056: 1.2329184 1.2870470 1.4078332 1.4078332 1.4771317 :EIG00061: 1.5350445 1.5642210 1.5783572 1.5904098 1.5904098 :EIG00066: 1.6492483 1.8968992 1.9006962 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303406 0.344897 2.00000000 :BAN00027: 27 0.318721 0.361827 2.00000000 :BAN00028: 28 0.335039 0.394306 2.00000000 :BAN00029: 29 0.367831 0.420231 2.00000000 :BAN00030: 30 0.402563 0.457481 2.00000000 :BAN00031: 31 0.411929 0.497233 2.00000000 :BAN00032: 32 0.425906 0.502790 2.00000000 :BAN00033: 33 0.449840 0.531519 1.94042587 :BAN00034: 34 0.462380 0.532267 1.86454081 :BAN00035: 35 0.479307 0.605996 0.12714225 :BAN00036: 36 0.486192 0.632972 0.06787884 :BAN00037: 37 0.561340 0.719127 0.00000000 :BAN00038: 38 0.568683 0.725746 0.00000000 :BAN00039: 39 0.688453 0.842972 0.00000000 :BAN00040: 40 0.754800 0.907286 0.00000000 :BAN00041: 41 0.839249 0.960732 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072075 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239585 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036208 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1769 0.0268 2.1246 4.3083 0.0000 1.2794 1.2600 1.1819 2.4555 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1006 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.941434 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803317 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5723 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.327190 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430879620 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2143745097 = 26.1851191925 sum_i Sigma_oo(i)*n(i)/2= 81.9896314245 *n/2= 81.9677627518 :EORB -0.698735245002 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326049710 Ry :2S 001: 2S -431.308835043 Ry :2PP001: 2P* -406.201469714 Ry :2P 001: 2P -378.143548786 Ry :3S 001: 3S -90.233220475 Ry :3PP001: 3P* -79.700366869 Ry :3P 001: 3P -74.276938520 Ry :3DD001: 3D* -55.807543455 Ry :3D 001: 3D -54.651536195 Ry :4S 001: 4S -16.878497427 Ry :4PP001: 4P* -13.050406076 Ry :4P 001: 4P -11.920250837 Ry :4DD001: 4D* -5.670512333 Ry :4D 001: 4D -5.478446004 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280493493 Ry :2S 002: 2S -59.205131244 Ry :2PP002: 2P* -50.907298427 Ry :2P 002: 2P -49.989879486 Ry :3S 002: 3S -5.873856830 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.238 0.000 0.000 -453.238 :1S 003: 1S -860.107223572 Ry :2S 003: 2S -108.239877426 Ry :2PP003: 2P* -96.596407404 Ry :2P 003: 2P -93.909125705 Ry :3S 003: 3S -12.997071836 Ry :3PP003: 3P* -9.086043453 Ry :3P 003: 3P -8.717002360 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902720 0.000000 485343.551756 485746.454475 :RTO002: 2 6.067757 0.000000 15302.947259 15309.015016 :RTO003: 3 40.993765 0.000000 36570.167895 36611.161660 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2488251 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353224 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697763 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000749 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003863 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000352 :DIS : CHARGE DISTANCE ( 0.0003863 for atom 2 spin 1) 0.0001836 :BIG check (qbig,qrms,qtot) 0.129D-03 0.175D-03 0.184D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66607 DISTAN 0.0000538 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002044 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 0.9437 Expected 0.0173 Next 0.0160 All 0.9434 :INFO : Bounds 0.556D-01 0.200D+00 0.624D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.431 RED 0.944 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.556D-01 0.160D-01 :DIRP : |BROYD|= 0.679D-04 |PRATT|= 0.696D-04 ANGLE= 34.1 DEGREES :DIRB : |BROYD|= 0.343D-03 |PRATT|= 0.523D-03 ANGLE= 27.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697773 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349297 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983868 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.623 0.000 0.000 121.623 partial forces TOTAL FORCE 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 0.000 121.623 partial forces TOTAL FORCE WITH 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 121.623000000 partial forces ------- Ba122.scf0 -------- --------- :ITE841:841. 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 = 0.17800E+00 :EFG001: EFG = -8.28560 *10**21 V / m**2 V20 TOT/SRF= -7.17554 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14280 0.00000 0.00000 4.14280 0.00000 0.00000 0.00000 4.14280 0.00000 0.00000 4.14280 0.00000 0.00000 0.00000 -8.28560 0.00000 0.00000 -8.28560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 1.02908 *10**21 V / m**2 V20 TOT/SRF= 0.89121 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51454 0.00000 0.00000 -0.51454 0.00000 0.00000 0.00000 -0.51454 0.00000 0.00000 -0.51454 0.00000 0.00000 0.00000 1.02908 0.00000 0.00000 1.02908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.34923 *10**21 V / m**2 V20 TOT/SRF= -0.30244 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17461 0.00000 0.00000 0.17461 0.00000 0.00000 0.00000 0.17461 0.00000 0.00000 0.17461 0.00000 0.00000 0.00000 -0.34923 0.00000 0.00000 -0.34923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.934 0.000 0.000 574.934 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113162E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113162E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042896E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852804E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852804E-03 :DEN : DENSITY INTEGRALS = -12241.300190 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77978 -0.77978 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51984 -0.77978 -0.74006 v5,v5c,v5x -1.51984 -0.77978 -0.74006 :VZERY:v0,v0c,v0x -1.84199 -1.07961 -0.76238 v5,v5c,v5x -1.84199 -1.07961 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847002 -3.3847002 -3.3796973 -3.3796973 -3.3764587 :EIG00006: -3.3753768 -2.0033809 -2.0033584 -2.0033584 -2.0033484 :EIG00011: -2.0033484 -2.0033182 -2.0024877 -2.0024169 -2.0023607 :EIG00016: -2.0022694 -1.4609220 -0.4018529 -0.3578703 -0.3578703 :EIG00021: -0.3150800 -0.1766797 0.1965192 0.2982086 0.3116772 :EIG00026: 0.3116772 0.3519335 0.3781112 0.3781112 0.4542641 :EIG00031: 0.4582524 0.4971332 0.5175556 0.5175556 0.5410679 :EIG00036: 0.6198908 0.7191267 0.7257487 0.7257487 0.7897292 :EIG00041: 0.8521988 0.8796303 0.9022240 0.9595968 0.9595968 :EIG00046: 0.9783024 1.1288312 1.1330800 1.1330800 1.1675703 :EIG00051: 1.1895242 1.1951114 1.1959323 1.1959323 1.2329183 :EIG00056: 1.2329183 1.2870478 1.4078332 1.4078332 1.4771324 :EIG00061: 1.5350443 1.5642211 1.5783564 1.5904108 1.5904108 :EIG00066: 1.6492485 1.8969004 1.9006971 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303409 0.344897 2.00000000 :BAN00027: 27 0.318723 0.361826 2.00000000 :BAN00028: 28 0.335040 0.394309 2.00000000 :BAN00029: 29 0.367832 0.420230 2.00000000 :BAN00030: 30 0.402564 0.457488 2.00000000 :BAN00031: 31 0.411932 0.497228 2.00000000 :BAN00032: 32 0.425909 0.502790 2.00000000 :BAN00033: 33 0.449841 0.531522 1.94042807 :BAN00034: 34 0.462387 0.532271 1.86452297 :BAN00035: 35 0.479313 0.605998 0.12715089 :BAN00036: 36 0.486194 0.632973 0.06789807 :BAN00037: 37 0.561341 0.719127 0.00000000 :BAN00038: 38 0.568684 0.725749 0.00000000 :BAN00039: 39 0.688453 0.842974 0.00000000 :BAN00040: 40 0.754800 0.907286 0.00000000 :BAN00041: 41 0.839250 0.960732 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00835 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.239428 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036187 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1768 0.0268 2.1246 4.3083 0.0000 1.2794 1.2601 1.1819 2.4555 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3693 0.3151 6.1006 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.946900 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803320 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5723 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.327017 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430767658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2143745097 = 26.1851191925 sum_i Sigma_oo(i)*n(i)/2= 81.9896314245 *n/2= 81.9677627518 :EORB -0.698735245002 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326047890 Ry :2S 001: 2S -431.308833422 Ry :2PP001: 2P* -406.201468046 Ry :2P 001: 2P -378.143547134 Ry :3S 001: 3S -90.233219259 Ry :3PP001: 3P* -79.700365633 Ry :3P 001: 3P -74.276937305 Ry :3DD001: 3D* -55.807542184 Ry :3D 001: 3D -54.651534932 Ry :4S 001: 4S -16.878496606 Ry :4PP001: 4P* -13.050405264 Ry :4P 001: 4P -11.920250038 Ry :4DD001: 4D* -5.670511558 Ry :4D 001: 4D -5.478445234 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280486485 Ry :2S 002: 2S -59.205124615 Ry :2PP002: 2P* -50.907291693 Ry :2P 002: 2P -49.989872761 Ry :3S 002: 3S -5.873853265 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.285 0.000 0.000 -453.285 :1S 003: 1S -860.107221323 Ry :2S 003: 2S -108.239875577 Ry :2PP003: 2P* -96.596405501 Ry :2P 003: 2P -93.909123809 Ry :3S 003: 3S -12.997070335 Ry :3PP003: 3P* -9.086041960 Ry :3P 003: 3P -8.717000874 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902775 0.000000 485343.551666 485746.454441 :RTO002: 2 6.067757 0.000000 15302.947175 15309.014932 :RTO003: 3 40.993746 0.000000 36570.168055 36611.161800 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2488559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696858 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697773 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349297 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000717 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003617 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0003617 for atom 2 spin 1) 0.0001719 :BIG check (qbig,qrms,qtot) 0.121D-03 0.164D-03 0.172D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66609 DISTAN 0.0000504 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001914 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.573D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 0.9369 Expected 0.0160 Next 0.0999 All 0.9365 :INFO : Bounds 0.593D-01 0.200D+00 0.100D+01 0.593D-01 :DIRM : MEMORY 8/8 RESCALE 5.725 RED 0.937 PRED 0.016 NEXT 0.100 :INFO : DMIXM and Projections 0.593D-01 0.999D-01 :DIRP : |BROYD|= 0.127D-02 |PRATT|= 0.900D-04 ANGLE= 34.1 DEGREES :DIRB : |BROYD|= 0.507D-02 |PRATT|= 0.526D-03 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349585 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983862 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.649 0.000 0.000 121.649 partial forces TOTAL FORCE 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 0.000 121.649 partial forces TOTAL FORCE WITH 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 121.649000000 partial forces ------- Ba122.scf0 -------- --------- :ITE842:842. 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 = 0.17799E+00 :EFG001: EFG = -8.28172 *10**21 V / m**2 V20 TOT/SRF= -7.17218 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14086 0.00000 0.00000 4.14086 0.00000 0.00000 0.00000 4.14086 0.00000 0.00000 4.14086 0.00000 0.00000 0.00000 -8.28172 0.00000 0.00000 -8.28172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 0.97114 *10**21 V / m**2 V20 TOT/SRF= 0.84103 -0.03003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48557 0.00000 0.00000 -0.48557 0.00000 0.00000 0.00000 -0.48557 0.00000 0.00000 -0.48557 0.00000 0.00000 0.00000 0.97114 0.00000 0.00000 0.97114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.34192 *10**21 V / m**2 V20 TOT/SRF= -0.29611 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17096 0.00000 0.00000 0.17096 0.00000 0.00000 0.00000 0.17096 0.00000 0.00000 0.17096 0.00000 0.00000 0.00000 -0.34192 0.00000 0.00000 -0.34192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.799 0.000 0.000 575.799 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114378E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114378E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041740E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852475E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852475E-03 :DEN : DENSITY INTEGRALS = -12241.305302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77978 -0.77978 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51985 -0.77978 -0.74006 v5,v5c,v5x -1.51985 -0.77978 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07959 -0.76237 v5,v5c,v5x -1.84196 -1.07959 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847309 -3.3847309 -3.3797279 -3.3797279 -3.3762424 :EIG00006: -3.3751602 -2.0033555 -2.0033318 -2.0033318 -2.0033218 :EIG00011: -2.0033218 -2.0032929 -2.0024619 -2.0023900 -2.0023350 :EIG00016: -2.0022426 -1.4609234 -0.4018563 -0.3578697 -0.3578697 :EIG00021: -0.3150754 -0.1766757 0.1965400 0.2981794 0.3117315 :EIG00026: 0.3117315 0.3518815 0.3781409 0.3781409 0.4543603 :EIG00031: 0.4583705 0.4970742 0.5176175 0.5176175 0.5410077 :EIG00036: 0.6198930 0.7191283 0.7257908 0.7257908 0.7897353 :EIG00041: 0.8522093 0.8796705 0.9022137 0.9595897 0.9595897 :EIG00046: 0.9783035 1.1288600 1.1330844 1.1330844 1.1675692 :EIG00051: 1.1895292 1.1951103 1.1959303 1.1959303 1.2329183 :EIG00056: 1.2329183 1.2870578 1.4078306 1.4078306 1.4771442 :EIG00061: 1.5350400 1.5642226 1.5783476 1.5904214 1.5904214 :EIG00066: 1.6492474 1.8969199 1.9007120 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303461 0.344909 2.00000000 :BAN00027: 27 0.318754 0.361814 2.00000000 :BAN00028: 28 0.335059 0.394359 2.00000000 :BAN00029: 29 0.367851 0.420226 2.00000000 :BAN00030: 30 0.402586 0.457601 2.00000000 :BAN00031: 31 0.411978 0.497169 2.00000000 :BAN00032: 32 0.425948 0.502796 2.00000000 :BAN00033: 33 0.449885 0.531579 1.94042182 :BAN00034: 34 0.462479 0.532327 1.86418856 :BAN00035: 35 0.479407 0.606024 0.12723951 :BAN00036: 36 0.486223 0.632997 0.06815011 :BAN00037: 37 0.561367 0.719128 0.00000000 :BAN00038: 38 0.568699 0.725791 0.00000000 :BAN00039: 39 0.688461 0.842996 0.00000000 :BAN00040: 40 0.754800 0.907286 0.00000000 :BAN00041: 41 0.839250 0.960735 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3112 0.1988 0.3785 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.237304 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035850 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1765 0.0268 2.1246 4.3083 0.0000 1.2788 1.2609 1.1823 2.4545 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3151 6.1002 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.027113 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5724 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.324493 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428964237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2143745097 = 26.1851191925 sum_i Sigma_oo(i)*n(i)/2= 81.9896314245 *n/2= 81.9677627518 :EORB -0.698735245002 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326039338 Ry :2S 001: 2S -431.308826754 Ry :2PP001: 2P* -406.201460943 Ry :2P 001: 2P -378.143540178 Ry :3S 001: 3S -90.233216491 Ry :3PP001: 3P* -79.700362679 Ry :3P 001: 3P -74.276934535 Ry :3DD001: 3D* -55.807538892 Ry :3D 001: 3D -54.651531706 Ry :4S 001: 4S -16.878497096 Ry :4PP001: 4P* -13.050405774 Ry :4P 001: 4P -11.920250620 Ry :4DD001: 4D* -5.670512211 Ry :4D 001: 4D -5.478445907 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280389767 Ry :2S 002: 2S -59.205031420 Ry :2PP002: 2P* -50.907197309 Ry :2P 002: 2P -49.989778489 Ry :3S 002: 3S -5.873798814 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.869 0.000 0.000 -453.869 :1S 003: 1S -860.107179828 Ry :2S 003: 2S -108.239840676 Ry :2PP003: 2P* -96.596369654 Ry :2P 003: 2P -93.909088092 Ry :3S 003: 3S -12.997042706 Ry :3PP003: 3P* -9.086014476 Ry :3P 003: 3P -8.716973533 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904189 0.000000 485343.550903 485746.455092 :RTO002: 2 6.067707 0.000000 15302.946114 15309.013821 :RTO003: 3 40.993373 0.000000 36570.170117 36611.163490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349645 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025594 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349585 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000137 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DIS : CHARGE DISTANCE ( 0.0000503 for atom 2 spin 1) 0.0000301 :BIG check (qbig,qrms,qtot) 0.168D-04 0.243D-04 0.301D-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 15.66628 DISTAN 0.0000150 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000150 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 0.2181 Expected 0.0999 Next 0.9964 All 0.0896 :INFO : Bounds 0.119D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.009 RED 0.218 PRED 0.100 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.481D-04 |PRATT|= 0.397D-04 ANGLE= 9.5 DEGREES :DIRB : |BROYD|= 0.841D-04 |PRATT|= 0.794D-04 ANGLE= 12.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349589 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983771 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.930 0.000 0.000 121.930 partial forces TOTAL FORCE 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 0.000 121.930 partial forces TOTAL FORCE WITH 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 121.930000000 partial forces ------- Ba122.scf0 -------- --------- :ITE843:843. 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 = 0.17799E+00 :EFG001: EFG = -8.28192 *10**21 V / m**2 V20 TOT/SRF= -7.17235 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14096 0.00000 0.00000 4.14096 0.00000 0.00000 0.00000 4.14096 0.00000 0.00000 4.14096 0.00000 0.00000 0.00000 -8.28192 0.00000 0.00000 -8.28192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 0.97089 *10**21 V / m**2 V20 TOT/SRF= 0.84082 -0.03003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48545 0.00000 0.00000 -0.48545 0.00000 0.00000 0.00000 -0.48545 0.00000 0.00000 -0.48545 0.00000 0.00000 0.00000 0.97089 0.00000 0.00000 0.97089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.34153 *10**21 V / m**2 V20 TOT/SRF= -0.29577 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17077 0.00000 0.00000 0.17077 0.00000 0.00000 0.00000 0.17077 0.00000 0.00000 0.17077 0.00000 0.00000 0.00000 -0.34153 0.00000 0.00000 -0.34153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.713 0.000 0.000 575.713 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114501E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114501E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041788E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041788E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852545E-03 :DEN : DENSITY INTEGRALS = -12241.304959 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51985 -0.77979 -0.74006 v5,v5c,v5x -1.51985 -0.77979 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07959 -0.76237 v5,v5c,v5x -1.84196 -1.07959 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847310 -3.3847310 -3.3797281 -3.3797281 -3.3762415 :EIG00006: -3.3751593 -2.0033558 -2.0033324 -2.0033324 -2.0033224 :EIG00011: -2.0033224 -2.0032932 -2.0024622 -2.0023908 -2.0023353 :EIG00016: -2.0022433 -1.4609255 -0.4018574 -0.3578721 -0.3578721 :EIG00021: -0.3150743 -0.1766751 0.1965399 0.2981799 0.3117325 :EIG00026: 0.3117325 0.3518821 0.3781419 0.3781419 0.4543605 :EIG00031: 0.4583715 0.4970744 0.5176182 0.5176182 0.5410077 :EIG00036: 0.6198914 0.7191280 0.7257908 0.7257908 0.7897357 :EIG00041: 0.8522085 0.8796711 0.9022145 0.9595892 0.9595892 :EIG00046: 0.9783012 1.1288606 1.1330821 1.1330821 1.1675670 :EIG00051: 1.1895279 1.1951085 1.1959288 1.1959288 1.2329185 :EIG00056: 1.2329185 1.2870567 1.4078300 1.4078300 1.4771448 :EIG00061: 1.5350398 1.5642229 1.5783483 1.5904203 1.5904203 :EIG00066: 1.6492465 1.8969206 1.9007125 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303462 0.344909 2.00000000 :BAN00027: 27 0.318755 0.361814 2.00000000 :BAN00028: 28 0.335060 0.394360 2.00000000 :BAN00029: 29 0.367852 0.420227 2.00000000 :BAN00030: 30 0.402587 0.457602 2.00000000 :BAN00031: 31 0.411979 0.497169 2.00000000 :BAN00032: 32 0.425948 0.502795 2.00000000 :BAN00033: 33 0.449885 0.531580 1.94042056 :BAN00034: 34 0.462480 0.532328 1.86418776 :BAN00035: 35 0.479408 0.606024 0.12724032 :BAN00036: 36 0.486224 0.632997 0.06815136 :BAN00037: 37 0.561368 0.719128 0.00000000 :BAN00038: 38 0.568700 0.725791 0.00000000 :BAN00039: 39 0.688459 0.842996 0.00000000 :BAN00040: 40 0.754798 0.907284 0.00000000 :BAN00041: 41 0.839249 0.960734 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1990 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.214327 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035158 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1757 0.0268 2.1248 4.3082 0.0000 1.2821 1.2702 1.1825 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0994 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.383853 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803653 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3163 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.276704 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426817567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1788550979 = 26.18040242 sum_i Sigma_oo(i)*n(i)/2= 81.959897719 *n/2= 81.9248178688 :EORB -0.697643720766 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326044823 Ry :2S 001: 2S -431.308831698 Ry :2PP001: 2P* -406.201466006 Ry :2P 001: 2P -378.143545201 Ry :3S 001: 3S -90.233220398 Ry :3PP001: 3P* -79.700366636 Ry :3P 001: 3P -74.276938442 Ry :3DD001: 3D* -55.807542936 Ry :3D 001: 3D -54.651535733 Ry :4S 001: 4S -16.878500002 Ry :4PP001: 4P* -13.050408655 Ry :4P 001: 4P -11.920253463 Ry :4DD001: 4D* -5.670514981 Ry :4D 001: 4D -5.478448665 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280397045 Ry :2S 002: 2S -59.205035956 Ry :2PP002: 2P* -50.907202264 Ry :2P 002: 2P -49.989783407 Ry :3S 002: 3S -5.873798745 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.827 0.000 0.000 -453.827 :1S 003: 1S -860.107182716 Ry :2S 003: 2S -108.239842886 Ry :2PP003: 2P* -96.596371991 Ry :2P 003: 2P -93.909090411 Ry :3S 003: 3S -12.997043340 Ry :3PP003: 3P* -9.086015093 Ry :3P 003: 3P -8.716974120 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.910250 0.000000 485343.551139 485746.461389 :RTO002: 2 6.068625 0.000000 15302.946248 15309.014874 :RTO003: 3 40.996340 0.000000 36570.169856 36611.166196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499669 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342717 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349589 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005786 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002670 :DIS : CHARGE DISTANCE ( 0.0005786 for atom 2 spin 1) 0.0003676 :BIG check (qbig,qrms,qtot) 0.193D-03 0.289D-03 0.368D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66625 DISTAN 0.0002816 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0007698 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 38.5803 Expected 0.9964 Next 0.0220 All 45.5013 :INFO : Bounds 0.502D-01 0.200D+00 0.454D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.933 RED 38.580 PRED 0.996 NEXT 0.022 :INFO : DMIXM and Projections 0.502D-01 0.220D-01 :DIRP : |BROYD|= 0.341D-04 |PRATT|= 0.366D-03 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.616D-04 |PRATT|= 0.180D-02 ANGLE= 62.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697855 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349588 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.980527 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.886 0.000 0.000 121.886 partial forces TOTAL FORCE 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 0.000 121.886 partial forces TOTAL FORCE WITH 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 121.886000000 partial forces ------- Ba122.scf0 -------- --------- :ITE844:844. 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 = 0.17799E+00 :EFG001: EFG = -8.28190 *10**21 V / m**2 V20 TOT/SRF= -7.17234 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14095 0.00000 0.00000 4.14095 0.00000 0.00000 0.00000 4.14095 0.00000 0.00000 4.14095 0.00000 0.00000 0.00000 -8.28190 0.00000 0.00000 -8.28190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 0.97161 *10**21 V / m**2 V20 TOT/SRF= 0.84144 -0.03003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48581 0.00000 0.00000 -0.48581 0.00000 0.00000 0.00000 -0.48581 0.00000 0.00000 -0.48581 0.00000 0.00000 0.00000 0.97161 0.00000 0.00000 0.97161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.34179 *10**21 V / m**2 V20 TOT/SRF= -0.29600 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17090 0.00000 0.00000 0.17090 0.00000 0.00000 0.00000 0.17090 0.00000 0.00000 0.17090 0.00000 0.00000 0.00000 -0.34179 0.00000 0.00000 -0.34179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.751 0.000 0.000 575.751 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114403E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114403E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041731E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041731E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852495E-03 :DEN : DENSITY INTEGRALS = -12241.305104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77978 -0.77978 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51985 -0.77978 -0.74006 v5,v5c,v5x -1.51985 -0.77978 -0.74006 :VZERY:v0,v0c,v0x -1.84196 -1.07959 -0.76237 v5,v5c,v5x -1.84196 -1.07959 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847306 -3.3847306 -3.3797277 -3.3797277 -3.3762433 :EIG00006: -3.3751611 -2.0033560 -2.0033323 -2.0033323 -2.0033224 :EIG00011: -2.0033224 -2.0032933 -2.0024624 -2.0023907 -2.0023355 :EIG00016: -2.0022432 -1.4609246 -0.4018570 -0.3578710 -0.3578710 :EIG00021: -0.3150748 -0.1766755 0.1965399 0.2981799 0.3117318 :EIG00026: 0.3117318 0.3518823 0.3781413 0.3781413 0.4543598 :EIG00031: 0.4583704 0.4970749 0.5176175 0.5176175 0.5410082 :EIG00036: 0.6198920 0.7191282 0.7257905 0.7257905 0.7897355 :EIG00041: 0.8522087 0.8796706 0.9022143 0.9595895 0.9595895 :EIG00046: 0.9783022 1.1288601 1.1330831 1.1330831 1.1675680 :EIG00051: 1.1895285 1.1951093 1.1959295 1.1959295 1.2329184 :EIG00056: 1.2329184 1.2870572 1.4078304 1.4078304 1.4771444 :EIG00061: 1.5350399 1.5642228 1.5783481 1.5904207 1.5904207 :EIG00066: 1.6492469 1.8969201 1.9007122 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303461 0.344909 2.00000000 :BAN00027: 27 0.318754 0.361814 2.00000000 :BAN00028: 28 0.335059 0.394360 2.00000000 :BAN00029: 29 0.367852 0.420227 2.00000000 :BAN00030: 30 0.402586 0.457601 2.00000000 :BAN00031: 31 0.411978 0.497170 2.00000000 :BAN00032: 32 0.425948 0.502795 2.00000000 :BAN00033: 33 0.449885 0.531579 1.94042109 :BAN00034: 34 0.462479 0.532327 1.86419036 :BAN00035: 35 0.479407 0.606024 0.12723943 :BAN00036: 36 0.486223 0.632997 0.06814912 :BAN00037: 37 0.561367 0.719128 0.00000000 :BAN00038: 38 0.568700 0.725791 0.00000000 :BAN00039: 39 0.688460 0.842996 0.00000000 :BAN00040: 40 0.754799 0.907285 0.00000000 :BAN00041: 41 0.839249 0.960734 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072360 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1990 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.214309 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035162 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1757 0.0268 2.1248 4.3082 0.0000 1.2821 1.2702 1.1825 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0994 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.383130 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803653 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3163 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.276678 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426826794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1788550979 = 26.18040242 sum_i Sigma_oo(i)*n(i)/2= 81.959897719 *n/2= 81.9248178688 :EORB -0.697643720766 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326041708 Ry :2S 001: 2S -431.308828935 Ry :2PP001: 2P* -406.201463165 Ry :2P 001: 2P -378.143542387 Ry :3S 001: 3S -90.233218314 Ry :3PP001: 3P* -79.700364519 Ry :3P 001: 3P -74.276936358 Ry :3DD001: 3D* -55.807540762 Ry :3D 001: 3D -54.651533570 Ry :4S 001: 4S -16.878498588 Ry :4PP001: 4P* -13.050407258 Ry :4P 001: 4P -11.920252092 Ry :4DD001: 4D* -5.670513659 Ry :4D 001: 4D -5.478447352 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280393631 Ry :2S 002: 2S -59.205034088 Ry :2PP002: 2P* -50.907200167 Ry :2P 002: 2P -49.989781330 Ry :3S 002: 3S -5.873799042 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.843 0.000 0.000 -453.843 :1S 003: 1S -860.107181708 Ry :2S 003: 2S -108.239842165 Ry :2PP003: 2P* -96.596371215 Ry :2P 003: 2P -93.909089643 Ry :3S 003: 3S -12.997043304 Ry :3PP003: 3P* -9.086015064 Ry :3P 003: 3P -8.716974104 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.910178 0.000000 485343.550983 485746.461161 :RTO002: 2 6.068631 0.000000 15302.946187 15309.014818 :RTO003: 3 40.996353 0.000000 36570.169983 36611.166336 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499611 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342757 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697855 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349588 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001450 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005759 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002684 :DIS : CHARGE DISTANCE ( 0.0005759 for atom 2 spin 1) 0.0003667 :BIG check (qbig,qrms,qtot) 0.192D-03 0.288D-03 0.367D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66627 DISTAN 0.0002815 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0007687 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 0.9992 Expected 0.0220 Next 0.0069 All 0.9986 :INFO : Bounds 0.503D-01 0.200D+00 0.144D+02 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.858 RED 0.999 PRED 0.022 NEXT 0.007 :INFO : DMIXM and Projections 0.503D-01 0.695D-02 :DIRP : |BROYD|= 0.368D-03 |PRATT|= 0.361D-03 ANGLE= 83.6 DEGREES :DIRB : |BROYD|= 0.554D-03 |PRATT|= 0.180D-02 ANGLE= 98.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.980528 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.908 0.000 0.000 121.908 partial forces TOTAL FORCE 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 0.000 121.908 partial forces TOTAL FORCE WITH 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 121.908000000 partial forces ------- Ba122.scf0 -------- --------- :ITE845:845. 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 = 0.17799E+00 :EFG001: EFG = -8.28229 *10**21 V / m**2 V20 TOT/SRF= -7.17267 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14114 0.00000 0.00000 4.14114 0.00000 0.00000 0.00000 4.14114 0.00000 0.00000 4.14114 0.00000 0.00000 0.00000 -8.28229 0.00000 0.00000 -8.28229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 0.96703 *10**21 V / m**2 V20 TOT/SRF= 0.83748 -0.03002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48352 0.00000 0.00000 -0.48352 0.00000 0.00000 0.00000 -0.48352 0.00000 0.00000 -0.48352 0.00000 0.00000 0.00000 0.96703 0.00000 0.00000 0.96703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33939 *10**21 V / m**2 V20 TOT/SRF= -0.29392 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16969 0.00000 0.00000 0.16969 0.00000 0.00000 0.00000 0.16969 0.00000 0.00000 0.16969 0.00000 0.00000 0.00000 -0.33939 0.00000 0.00000 -0.33939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.350 0.000 0.000 575.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115394E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115394E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042418E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042418E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853051E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853051E-03 :DEN : DENSITY INTEGRALS = -12241.303328 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51985 -0.77980 -0.74005 v5,v5c,v5x -1.51985 -0.77980 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07960 -0.76236 v5,v5c,v5x -1.84196 -1.07960 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847348 -3.3847348 -3.3797319 -3.3797319 -3.3762374 :EIG00006: -3.3751553 -2.0033562 -2.0033343 -2.0033343 -2.0033243 :EIG00011: -2.0033243 -2.0032935 -2.0024624 -2.0023934 -2.0023355 :EIG00016: -2.0022460 -1.4609327 -0.4018600 -0.3578805 -0.3578805 :EIG00021: -0.3150703 -0.1766724 0.1965388 0.2981797 0.3117360 :EIG00026: 0.3117360 0.3518817 0.3781457 0.3781457 0.4543614 :EIG00031: 0.4583750 0.4970717 0.5176204 0.5176204 0.5410044 :EIG00036: 0.6198861 0.7191261 0.7257909 0.7257909 0.7897379 :EIG00041: 0.8522062 0.8796736 0.9022163 0.9595872 0.9595872 :EIG00046: 0.9782926 1.1288635 1.1330736 1.1330736 1.1675596 :EIG00051: 1.1895229 1.1951022 1.1959232 1.1959232 1.2329193 :EIG00056: 1.2329193 1.2870523 1.4078274 1.4078274 1.4771470 :EIG00061: 1.5350389 1.5642240 1.5783502 1.5904158 1.5904158 :EIG00066: 1.6492430 1.8969240 1.9007143 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303465 0.344912 2.00000000 :BAN00027: 27 0.318757 0.361816 2.00000000 :BAN00028: 28 0.335062 0.394364 2.00000000 :BAN00029: 29 0.367855 0.420227 2.00000000 :BAN00030: 30 0.402588 0.457606 2.00000000 :BAN00031: 31 0.411982 0.497167 2.00000000 :BAN00032: 32 0.425948 0.502793 2.00000000 :BAN00033: 33 0.449887 0.531582 1.94041754 :BAN00034: 34 0.462482 0.532330 1.86418040 :BAN00035: 35 0.479410 0.606021 0.12724355 :BAN00036: 36 0.486224 0.632995 0.06815851 :BAN00037: 37 0.561367 0.719126 0.00000000 :BAN00038: 38 0.568699 0.725791 0.00000000 :BAN00039: 39 0.688454 0.842997 0.00000000 :BAN00040: 40 0.754794 0.907279 0.00000000 :BAN00041: 41 0.839244 0.960731 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1990 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.214569 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1757 0.0268 2.1248 4.3082 0.0000 1.2821 1.2702 1.1825 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0994 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.386522 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803648 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3163 0.0571 0.4211 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.277074 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426864248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1788550979 = 26.18040242 sum_i Sigma_oo(i)*n(i)/2= 81.959897719 *n/2= 81.9248178688 :EORB -0.697643720766 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326072871 Ry :2S 001: 2S -431.308856352 Ry :2PP001: 2P* -406.201491414 Ry :2P 001: 2P -378.143570353 Ry :3S 001: 3S -90.233238460 Ry :3PP001: 3P* -79.700385016 Ry :3P 001: 3P -74.276956501 Ry :3DD001: 3D* -55.807561875 Ry :3D 001: 3D -54.651554557 Ry :4S 001: 4S -16.878511623 Ry :4PP001: 4P* -13.050420119 Ry :4P 001: 4P -11.920264681 Ry :4DD001: 4D* -5.670525750 Ry :4D 001: 4D -5.478459357 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280436165 Ry :2S 002: 2S -59.205060219 Ry :2PP002: 2P* -50.907228770 Ry :2P 002: 2P -49.989809714 Ry :3S 002: 3S -5.873800407 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.668 0.000 0.000 -453.668 :1S 003: 1S -860.107194218 Ry :2S 003: 2S -108.239851394 Ry :2PP003: 2P* -96.596381052 Ry :2P 003: 2P -93.909099398 Ry :3S 003: 3S -12.997045282 Ry :3PP003: 3P* -9.086016954 Ry :3P 003: 3P -8.716975859 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.910750 0.000000 485343.552637 485746.463388 :RTO002: 2 6.068580 0.000000 15302.946890 15309.015470 :RTO003: 3 40.996242 0.000000 36570.168488 36611.164730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342631 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028398 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001593 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005976 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002509 :DIS : CHARGE DISTANCE ( 0.0005976 for atom 2 spin 1) 0.0003712 :BIG check (qbig,qrms,qtot) 0.199D-03 0.294D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66605 DISTAN 0.0002807 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0007732 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 1.0014 Expected 0.0069 Next 0.0062 All 1.0055 :INFO : Bounds 0.500D-01 0.200D+00 0.162D+02 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.788 RED 1.001 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.500D-01 0.618D-02 :DIRP : |BROYD|= 0.144D-04 |PRATT|= 0.353D-03 ANGLE= 103.9 DEGREES :DIRB : |BROYD|= 0.315D-04 |PRATT|= 0.180D-02 ANGLE= 123.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551836 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697804 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349575 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025605 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.980525 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.682 0.000 0.000 121.682 partial forces TOTAL FORCE 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 0.000 121.682 partial forces TOTAL FORCE WITH 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 121.682000000 partial forces ------- Ba122.scf0 -------- --------- :ITE846:846. 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 = 0.17799E+00 :EFG001: EFG = -8.28226 *10**21 V / m**2 V20 TOT/SRF= -7.17264 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14113 0.00000 0.00000 4.14113 0.00000 0.00000 0.00000 4.14113 0.00000 0.00000 4.14113 0.00000 0.00000 0.00000 -8.28226 0.00000 0.00000 -8.28226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 0.96698 *10**21 V / m**2 V20 TOT/SRF= 0.83743 -0.03002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48349 0.00000 0.00000 -0.48349 0.00000 0.00000 0.00000 -0.48349 0.00000 0.00000 -0.48349 0.00000 0.00000 0.00000 0.96698 0.00000 0.00000 0.96698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33946 *10**21 V / m**2 V20 TOT/SRF= -0.29398 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16973 0.00000 0.00000 0.16973 0.00000 0.00000 0.00000 0.16973 0.00000 0.00000 0.16973 0.00000 0.00000 0.00000 -0.33946 0.00000 0.00000 -0.33946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.389 0.000 0.000 575.389 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115364E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042394E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853031E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853031E-03 :DEN : DENSITY INTEGRALS = -12241.303456 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51985 -0.77980 -0.74005 v5,v5c,v5x -1.51985 -0.77980 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07960 -0.76236 v5,v5c,v5x -1.84196 -1.07960 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847351 -3.3847351 -3.3797322 -3.3797322 -3.3762372 :EIG00006: -3.3751550 -2.0033562 -2.0033343 -2.0033343 -2.0033243 :EIG00011: -2.0033243 -2.0032936 -2.0024625 -2.0023933 -2.0023356 :EIG00016: -2.0022459 -1.4609317 -0.4018594 -0.3578793 -0.3578793 :EIG00021: -0.3150708 -0.1766727 0.1965389 0.2981792 0.3117356 :EIG00026: 0.3117356 0.3518810 0.3781452 0.3781452 0.4543615 :EIG00031: 0.4583749 0.4970711 0.5176202 0.5176202 0.5410039 :EIG00036: 0.6198869 0.7191261 0.7257910 0.7257910 0.7897377 :EIG00041: 0.8522066 0.8796735 0.9022158 0.9595875 0.9595875 :EIG00046: 0.9782937 1.1288634 1.1330747 1.1330747 1.1675606 :EIG00051: 1.1895236 1.1951031 1.1959240 1.1959240 1.2329192 :EIG00056: 1.2329192 1.2870528 1.4078277 1.4078277 1.4771468 :EIG00061: 1.5350390 1.5642240 1.5783498 1.5904163 1.5904163 :EIG00066: 1.6492434 1.8969238 1.9007141 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303465 0.344912 2.00000000 :BAN00027: 27 0.318757 0.361816 2.00000000 :BAN00028: 28 0.335062 0.394363 2.00000000 :BAN00029: 29 0.367855 0.420227 2.00000000 :BAN00030: 30 0.402588 0.457605 2.00000000 :BAN00031: 31 0.411982 0.497166 2.00000000 :BAN00032: 32 0.425948 0.502793 2.00000000 :BAN00033: 33 0.449887 0.531582 1.94041819 :BAN00034: 34 0.462482 0.532330 1.86417941 :BAN00035: 35 0.479410 0.606022 0.12724349 :BAN00036: 36 0.486224 0.632995 0.06815890 :BAN00037: 37 0.561367 0.719126 0.00000000 :BAN00038: 38 0.568699 0.725791 0.00000000 :BAN00039: 39 0.688455 0.842997 0.00000000 :BAN00040: 40 0.754795 0.907279 0.00000000 :BAN00041: 41 0.839245 0.960731 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1990 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.214537 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035152 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1757 0.0268 2.1248 4.3082 0.0000 1.2821 1.2702 1.1825 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0994 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.386691 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803648 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3163 0.0571 0.4211 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.277040 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426867014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1788550979 = 26.18040242 sum_i Sigma_oo(i)*n(i)/2= 81.959897719 *n/2= 81.9248178688 :EORB -0.697643720766 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326070411 Ry :2S 001: 2S -431.308854103 Ry :2PP001: 2P* -406.201489119 Ry :2P 001: 2P -378.143568073 Ry :3S 001: 3S -90.233236618 Ry :3PP001: 3P* -79.700383154 Ry :3P 001: 3P -74.276954659 Ry :3DD001: 3D* -55.807559979 Ry :3D 001: 3D -54.651552668 Ry :4S 001: 4S -16.878510192 Ry :4PP001: 4P* -13.050418700 Ry :4P 001: 4P -11.920263279 Ry :4DD001: 4D* -5.670524382 Ry :4D 001: 4D -5.478457995 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280433782 Ry :2S 002: 2S -59.205058715 Ry :2PP002: 2P* -50.907227130 Ry :2P 002: 2P -49.989808086 Ry :3S 002: 3S -5.873800491 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.688 0.000 0.000 -453.688 :1S 003: 1S -860.107193410 Ry :2S 003: 2S -108.239850810 Ry :2PP003: 2P* -96.596380425 Ry :2P 003: 2P -93.909098777 Ry :3S 003: 3S -12.997045230 Ry :3PP003: 3P* -9.086016908 Ry :3P 003: 3P -8.716975822 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.910686 0.000000 485343.552543 485746.463229 :RTO002: 2 6.068586 0.000000 15302.946847 15309.015434 :RTO003: 3 40.996250 0.000000 36570.168542 36611.164792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499781 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699787 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342656 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551836 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697804 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349575 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025605 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005945 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002517 :DIS : CHARGE DISTANCE ( 0.0005945 for atom 2 spin 1) 0.0003699 :BIG check (qbig,qrms,qtot) 0.198D-03 0.293D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0002808 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0007736 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 1.0006 Expected 0.0062 Next 0.0059 All 1.0006 :INFO : Bounds 0.499D-01 0.200D+00 0.170D+02 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.721 RED 1.001 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.499D-01 0.588D-02 :DIRP : |BROYD|= 0.399D-04 |PRATT|= 0.348D-03 ANGLE= 104.5 DEGREES :DIRB : |BROYD|= 0.979D-04 |PRATT|= 0.180D-02 ANGLE= 138.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551845 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349570 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.980526 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.701 0.000 0.000 121.701 partial forces TOTAL FORCE 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 0.000 121.701 partial forces TOTAL FORCE WITH 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 121.701000000 partial forces ------- Ba122.scf0 -------- --------- :ITE847:847. 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 = 0.17799E+00 :EFG001: EFG = -8.28224 *10**21 V / m**2 V20 TOT/SRF= -7.17263 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14112 0.00000 0.00000 4.14112 0.00000 0.00000 0.00000 4.14112 0.00000 0.00000 4.14112 0.00000 0.00000 0.00000 -8.28224 0.00000 0.00000 -8.28224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 0.96614 *10**21 V / m**2 V20 TOT/SRF= 0.83670 -0.03003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48307 0.00000 0.00000 -0.48307 0.00000 0.00000 0.00000 -0.48307 0.00000 0.00000 -0.48307 0.00000 0.00000 0.00000 0.96614 0.00000 0.00000 0.96614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.33933 *10**21 V / m**2 V20 TOT/SRF= -0.29387 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16967 0.00000 0.00000 0.16967 0.00000 0.00000 0.00000 0.16967 0.00000 0.00000 0.16967 0.00000 0.00000 0.00000 -0.33933 0.00000 0.00000 -0.33933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.471 0.000 0.000 575.471 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115469E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115469E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042486E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853084E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853084E-03 :DEN : DENSITY INTEGRALS = -12241.303641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51985 -0.77979 -0.74005 v5,v5c,v5x -1.51985 -0.77979 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07960 -0.76236 v5,v5c,v5x -1.84196 -1.07960 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847363 -3.3847363 -3.3797334 -3.3797334 -3.3762356 :EIG00006: -3.3751535 -2.0033569 -2.0033350 -2.0033350 -2.0033250 :EIG00011: -2.0033250 -2.0032943 -2.0024632 -2.0023941 -2.0023363 :EIG00016: -2.0022467 -1.4609286 -0.4018575 -0.3578761 -0.3578761 :EIG00021: -0.3150723 -0.1766735 0.1965388 0.2981776 0.3117348 :EIG00026: 0.3117348 0.3518789 0.3781442 0.3781442 0.4543622 :EIG00031: 0.4583751 0.4970692 0.5176198 0.5176198 0.5410021 :EIG00036: 0.6198892 0.7191257 0.7257912 0.7257912 0.7897374 :EIG00041: 0.8522080 0.8796735 0.9022146 0.9595882 0.9595882 :EIG00046: 0.9782964 1.1288634 1.1330777 1.1330777 1.1675635 :EIG00051: 1.1895257 1.1951059 1.1959262 1.1959262 1.2329189 :EIG00056: 1.2329189 1.2870539 1.4078283 1.4078283 1.4771464 :EIG00061: 1.5350394 1.5642238 1.5783486 1.5904177 1.5904177 :EIG00066: 1.6492447 1.8969235 1.9007137 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303464 0.344911 2.00000000 :BAN00027: 27 0.318756 0.361814 2.00000000 :BAN00028: 28 0.335061 0.394362 2.00000000 :BAN00029: 29 0.367853 0.420225 2.00000000 :BAN00030: 30 0.402587 0.457606 2.00000000 :BAN00031: 31 0.411981 0.497164 2.00000000 :BAN00032: 32 0.425948 0.502793 2.00000000 :BAN00033: 33 0.449886 0.531582 1.94041978 :BAN00034: 34 0.462482 0.532330 1.86417573 :BAN00035: 35 0.479410 0.606022 0.12724342 :BAN00036: 36 0.486223 0.632995 0.06816106 :BAN00037: 37 0.561366 0.719126 0.00000000 :BAN00038: 38 0.568698 0.725791 0.00000000 :BAN00039: 39 0.688457 0.842997 0.00000000 :BAN00040: 40 0.754796 0.907281 0.00000000 :BAN00041: 41 0.839246 0.960733 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1990 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.214458 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035157 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1757 0.0268 2.1248 4.3082 0.0000 1.2821 1.2702 1.1825 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0994 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.387513 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803649 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3163 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.277017 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426886792 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1788550979 = 26.18040242 sum_i Sigma_oo(i)*n(i)/2= 81.959897719 *n/2= 81.9248178688 :EORB -0.697643720766 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326066365 Ry :2S 001: 2S -431.308850128 Ry :2PP001: 2P* -406.201485131 Ry :2P 001: 2P -378.143564090 Ry :3S 001: 3S -90.233232759 Ry :3PP001: 3P* -79.700379289 Ry :3P 001: 3P -74.276950801 Ry :3DD001: 3D* -55.807556105 Ry :3D 001: 3D -54.651548796 Ry :4S 001: 4S -16.878506507 Ry :4PP001: 4P* -13.050415027 Ry :4P 001: 4P -11.920259620 Ry :4DD001: 4D* -5.670520761 Ry :4D 001: 4D -5.478454379 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280431667 Ry :2S 002: 2S -59.205056947 Ry :2PP002: 2P* -50.907225295 Ry :2P 002: 2P -49.989806258 Ry :3S 002: 3S -5.873800599 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.739 0.000 0.000 -453.739 :1S 003: 1S -860.107193059 Ry :2S 003: 2S -108.239850686 Ry :2PP003: 2P* -96.596380251 Ry :2P 003: 2P -93.909098609 Ry :3S 003: 3S -12.997045956 Ry :3PP003: 3P* -9.086017636 Ry :3P 003: 3P -8.716976565 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.910516 0.000000 485343.552500 485746.463017 :RTO002: 2 6.068602 0.000000 15302.946810 15309.015412 :RTO003: 3 40.996271 0.000000 36570.168397 36611.164667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699731 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342711 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551845 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349570 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001518 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005856 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002536 :DIS : CHARGE DISTANCE ( 0.0005856 for atom 2 spin 1) 0.0003660 :BIG check (qbig,qrms,qtot) 0.195D-03 0.289D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66604 DISTAN 0.0002813 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0007757 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 1.0022 Expected 0.0059 Next 0.0055 All 1.0027 :INFO : Bounds 0.498D-01 0.200D+00 0.182D+02 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 4.655 RED 1.002 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.498D-01 0.551D-02 :DIRP : |BROYD|= 0.240D-04 |PRATT|= 0.343D-03 ANGLE= 86.7 DEGREES :DIRB : |BROYD|= 0.321D-04 |PRATT|= 0.180D-02 ANGLE= 85.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551836 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349570 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.980526 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.732 0.000 0.000 121.732 partial forces TOTAL FORCE 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 0.000 121.732 partial forces TOTAL FORCE WITH 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 121.732000000 partial forces ------- Ba122.scf0 -------- --------- :ITE848:848. 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 = 0.17799E+00 :EFG001: EFG = -8.28221 *10**21 V / m**2 V20 TOT/SRF= -7.17260 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14111 0.00000 0.00000 4.14111 0.00000 0.00000 0.00000 4.14111 0.00000 0.00000 4.14111 0.00000 0.00000 0.00000 -8.28221 0.00000 0.00000 -8.28221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 0.96616 *10**21 V / m**2 V20 TOT/SRF= 0.83672 -0.03003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48308 0.00000 0.00000 -0.48308 0.00000 0.00000 0.00000 -0.48308 0.00000 0.00000 -0.48308 0.00000 0.00000 0.00000 0.96616 0.00000 0.00000 0.96616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33938 *10**21 V / m**2 V20 TOT/SRF= -0.29391 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16969 0.00000 0.00000 0.16969 0.00000 0.00000 0.00000 0.16969 0.00000 0.00000 0.16969 0.00000 0.00000 0.00000 -0.33938 0.00000 0.00000 -0.33938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.460 0.000 0.000 575.460 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115411E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115411E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042426E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853048E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853048E-03 :DEN : DENSITY INTEGRALS = -12241.303631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51985 -0.77980 -0.74005 v5,v5c,v5x -1.51985 -0.77980 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07960 -0.76236 v5,v5c,v5x -1.84196 -1.07960 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847366 -3.3847366 -3.3797336 -3.3797336 -3.3762355 :EIG00006: -3.3751533 -2.0033565 -2.0033345 -2.0033345 -2.0033245 :EIG00011: -2.0033245 -2.0032938 -2.0024627 -2.0023935 -2.0023358 :EIG00016: -2.0022461 -1.4609293 -0.4018580 -0.3578769 -0.3578769 :EIG00021: -0.3150719 -0.1766733 0.1965389 0.2981778 0.3117351 :EIG00026: 0.3117351 0.3518789 0.3781445 0.3781445 0.4543622 :EIG00031: 0.4583753 0.4970691 0.5176199 0.5176199 0.5410019 :EIG00036: 0.6198887 0.7191258 0.7257912 0.7257912 0.7897375 :EIG00041: 0.8522077 0.8796736 0.9022147 0.9595880 0.9595880 :EIG00046: 0.9782958 1.1288635 1.1330771 1.1330771 1.1675629 :EIG00051: 1.1895252 1.1951053 1.1959257 1.1959257 1.2329190 :EIG00056: 1.2329190 1.2870537 1.4078281 1.4078281 1.4771465 :EIG00061: 1.5350393 1.5642239 1.5783488 1.5904174 1.5904174 :EIG00066: 1.6492444 1.8969236 1.9007138 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303464 0.344911 2.00000000 :BAN00027: 27 0.318756 0.361814 2.00000000 :BAN00028: 28 0.335061 0.394362 2.00000000 :BAN00029: 29 0.367854 0.420225 2.00000000 :BAN00030: 30 0.402587 0.457606 2.00000000 :BAN00031: 31 0.411981 0.497164 2.00000000 :BAN00032: 32 0.425948 0.502793 2.00000000 :BAN00033: 33 0.449886 0.531582 1.94041971 :BAN00034: 34 0.462482 0.532330 1.86417505 :BAN00035: 35 0.479410 0.606022 0.12724382 :BAN00036: 36 0.486223 0.632995 0.06816142 :BAN00037: 37 0.561366 0.719126 0.00000000 :BAN00038: 38 0.568698 0.725791 0.00000000 :BAN00039: 39 0.688456 0.842997 0.00000000 :BAN00040: 40 0.754796 0.907281 0.00000000 :BAN00041: 41 0.839246 0.960732 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1990 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.214466 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035156 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1757 0.0268 2.1248 4.3082 0.0000 1.2821 1.2702 1.1825 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0994 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.387662 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803648 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3163 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.276992 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999991 :SUM : SUM OF EIGENVALUES = -77.426879835 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1788550979 = 26.18040242 sum_i Sigma_oo(i)*n(i)/2= 81.959897719 *n/2= 81.9248178688 :EORB -0.697643720766 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326066824 Ry :2S 001: 2S -431.308850658 Ry :2PP001: 2P* -406.201485644 Ry :2P 001: 2P -378.143564609 Ry :3S 001: 3S -90.233233438 Ry :3PP001: 3P* -79.700379961 Ry :3P 001: 3P -74.276951480 Ry :3DD001: 3D* -55.807556764 Ry :3D 001: 3D -54.651549458 Ry :4S 001: 4S -16.878507317 Ry :4PP001: 4P* -13.050415838 Ry :4P 001: 4P -11.920260433 Ry :4DD001: 4D* -5.670521574 Ry :4D 001: 4D -5.478455193 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280431686 Ry :2S 002: 2S -59.205057177 Ry :2PP002: 2P* -50.907225495 Ry :2P 002: 2P -49.989806460 Ry :3S 002: 3S -5.873800762 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.731 0.000 0.000 -453.731 :1S 003: 1S -860.107192593 Ry :2S 003: 2S -108.239850256 Ry :2PP003: 2P* -96.596379820 Ry :2P 003: 2P -93.909098179 Ry :3S 003: 3S -12.997045408 Ry :3PP003: 3P* -9.086017090 Ry :3P 003: 3P -8.716976018 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.910555 0.000000 485343.552471 485746.463026 :RTO002: 2 6.068599 0.000000 15302.946805 15309.015403 :RTO003: 3 40.996261 0.000000 36570.168503 36611.164765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699745 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342701 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551836 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349570 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001531 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005878 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002522 :DIS : CHARGE DISTANCE ( 0.0005878 for atom 2 spin 1) 0.0003666 :BIG check (qbig,qrms,qtot) 0.196D-03 0.290D-03 0.367D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66605 DISTAN 0.0002813 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0007758 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 1.0000 Expected 0.0055 Next 0.0061 All 1.0000 :INFO : Bounds 0.498D-01 0.200D+00 0.165D+02 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 4.592 RED 1.000 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.498D-01 0.608D-02 :DIRP : |BROYD|= 0.395D-04 |PRATT|= 0.338D-03 ANGLE= 93.8 DEGREES :DIRB : |BROYD|= 0.566D-04 |PRATT|= 0.180D-02 ANGLE= 114.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349556 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025614 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.980528 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.729 0.000 0.000 121.729 partial forces TOTAL FORCE 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 0.000 121.729 partial forces TOTAL FORCE WITH 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 121.729000000 partial forces ------- Ba122.scf0 -------- --------- :ITE849:849. 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 = 0.17799E+00 :EFG001: EFG = -8.28205 *10**21 V / m**2 V20 TOT/SRF= -7.17247 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14103 0.00000 0.00000 4.14103 0.00000 0.00000 0.00000 4.14103 0.00000 0.00000 4.14103 0.00000 0.00000 0.00000 -8.28205 0.00000 0.00000 -8.28205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 0.96576 *10**21 V / m**2 V20 TOT/SRF= 0.83637 -0.03003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48288 0.00000 0.00000 -0.48288 0.00000 0.00000 0.00000 -0.48288 0.00000 0.00000 -0.48288 0.00000 0.00000 0.00000 0.96576 0.00000 0.00000 0.96576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33944 *10**21 V / m**2 V20 TOT/SRF= -0.29396 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16972 0.00000 0.00000 0.16972 0.00000 0.00000 0.00000 0.16972 0.00000 0.00000 0.16972 0.00000 0.00000 0.00000 -0.33944 0.00000 0.00000 -0.33944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.481 0.000 0.000 575.481 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115320E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042360E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852995E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852995E-03 :DEN : DENSITY INTEGRALS = -12241.303663 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51985 -0.77980 -0.74005 v5,v5c,v5x -1.51985 -0.77980 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07960 -0.76236 v5,v5c,v5x -1.84196 -1.07960 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847386 -3.3847386 -3.3797357 -3.3797357 -3.3762360 :EIG00006: -3.3751538 -2.0033556 -2.0033336 -2.0033336 -2.0033236 :EIG00011: -2.0033236 -2.0032930 -2.0024619 -2.0023926 -2.0023350 :EIG00016: -2.0022451 -1.4609289 -0.4018577 -0.3578764 -0.3578764 :EIG00021: -0.3150718 -0.1766731 0.1965390 0.2981768 0.3117345 :EIG00026: 0.3117345 0.3518770 0.3781441 0.3781441 0.4543618 :EIG00031: 0.4583746 0.4970670 0.5176192 0.5176192 0.5409998 :EIG00036: 0.6198890 0.7191258 0.7257911 0.7257911 0.7897376 :EIG00041: 0.8522078 0.8796734 0.9022140 0.9595881 0.9595881 :EIG00046: 0.9782963 1.1288635 1.1330775 1.1330775 1.1675634 :EIG00051: 1.1895254 1.1951057 1.1959261 1.1959261 1.2329190 :EIG00056: 1.2329190 1.2870539 1.4078282 1.4078282 1.4771465 :EIG00061: 1.5350393 1.5642241 1.5783483 1.5904176 1.5904176 :EIG00066: 1.6492445 1.8969237 1.9007138 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303464 0.344911 2.00000000 :BAN00027: 27 0.318756 0.361814 2.00000000 :BAN00028: 28 0.335060 0.394362 2.00000000 :BAN00029: 29 0.367853 0.420224 2.00000000 :BAN00030: 30 0.402586 0.457605 2.00000000 :BAN00031: 31 0.411980 0.497162 2.00000000 :BAN00032: 32 0.425947 0.502793 2.00000000 :BAN00033: 33 0.449885 0.531581 1.94042127 :BAN00034: 34 0.462481 0.532329 1.86417278 :BAN00035: 35 0.479409 0.606022 0.12724405 :BAN00036: 36 0.486222 0.632995 0.06816190 :BAN00037: 37 0.561365 0.719126 0.00000000 :BAN00038: 38 0.568697 0.725791 0.00000000 :BAN00039: 39 0.688457 0.842997 0.00000000 :BAN00040: 40 0.754796 0.907281 0.00000000 :BAN00041: 41 0.839246 0.960733 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1990 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.214438 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1757 0.0268 2.1248 4.3082 0.0000 1.2821 1.2702 1.1825 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0994 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.388132 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803644 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3163 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.276932 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426893979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1788550979 = 26.18040242 sum_i Sigma_oo(i)*n(i)/2= 81.959897719 *n/2= 81.9248178688 :EORB -0.697643720766 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326065766 Ry :2S 001: 2S -431.308849679 Ry :2PP001: 2P* -406.201484647 Ry :2P 001: 2P -378.143563618 Ry :3S 001: 3S -90.233232626 Ry :3PP001: 3P* -79.700379141 Ry :3P 001: 3P -74.276950669 Ry :3DD001: 3D* -55.807555929 Ry :3D 001: 3D -54.651548626 Ry :4S 001: 4S -16.878506700 Ry :4PP001: 4P* -13.050415223 Ry :4P 001: 4P -11.920259825 Ry :4DD001: 4D* -5.670520977 Ry :4D 001: 4D -5.478454598 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280432303 Ry :2S 002: 2S -59.205058227 Ry :2PP002: 2P* -50.907226473 Ry :2P 002: 2P -49.989807444 Ry :3S 002: 3S -5.873802364 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.739 0.000 0.000 -453.739 :1S 003: 1S -860.107191496 Ry :2S 003: 2S -108.239849325 Ry :2PP003: 2P* -96.596378868 Ry :2P 003: 2P -93.909097230 Ry :3S 003: 3S -12.997044483 Ry :3PP003: 3P* -9.086016171 Ry :3P 003: 3P -8.716975100 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.910512 0.000000 485343.552431 485746.462943 :RTO002: 2 6.068604 0.000000 15302.946770 15309.015374 :RTO003: 3 40.996248 0.000000 36570.168738 36611.164986 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499587 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342822 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349556 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025614 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005840 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002480 :DIS : CHARGE DISTANCE ( 0.0005840 for atom 2 spin 1) 0.0003630 :BIG check (qbig,qrms,qtot) 0.195D-03 0.288D-03 0.363D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66608 DISTAN 0.0002813 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0007765 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 1.0006 Expected 0.0061 Next 0.0067 All 1.0009 :INFO : Bounds 0.498D-01 0.200D+00 0.148D+02 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 4.532 RED 1.001 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.498D-01 0.675D-02 :DIRP : |BROYD|= 0.473D-04 |PRATT|= 0.333D-03 ANGLE= 66.3 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.179D-02 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349569 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.980529 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.742 0.000 0.000 121.742 partial forces TOTAL FORCE 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 0.000 121.742 partial forces TOTAL FORCE WITH 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 121.742000000 partial forces ------- Ba122.scf0 -------- --------- :ITE850:850. 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 = 0.17799E+00 :EFG001: EFG = -8.28273 *10**21 V / m**2 V20 TOT/SRF= -7.17305 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14136 0.00000 0.00000 4.14136 0.00000 0.00000 0.00000 4.14136 0.00000 0.00000 4.14136 0.00000 0.00000 0.00000 -8.28273 0.00000 0.00000 -8.28273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 0.96784 *10**21 V / m**2 V20 TOT/SRF= 0.83817 -0.03003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48392 0.00000 0.00000 -0.48392 0.00000 0.00000 0.00000 -0.48392 0.00000 0.00000 -0.48392 0.00000 0.00000 0.00000 0.96784 0.00000 0.00000 0.96784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.33957 *10**21 V / m**2 V20 TOT/SRF= -0.29408 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16979 0.00000 0.00000 0.16979 0.00000 0.00000 0.00000 0.16979 0.00000 0.00000 0.16979 0.00000 0.00000 0.00000 -0.33957 0.00000 0.00000 -0.33957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.536 0.000 0.000 575.536 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115324E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042201E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852979E-03 :DEN : DENSITY INTEGRALS = -12241.303672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51985 -0.77979 -0.74005 v5,v5c,v5x -1.51985 -0.77979 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07960 -0.76236 v5,v5c,v5x -1.84196 -1.07960 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847403 -3.3847403 -3.3797374 -3.3797374 -3.3762394 :EIG00006: -3.3751572 -2.0033567 -2.0033344 -2.0033344 -2.0033244 :EIG00011: -2.0033244 -2.0032940 -2.0024629 -2.0023933 -2.0023360 :EIG00016: -2.0022459 -1.4609282 -0.4018578 -0.3578755 -0.3578755 :EIG00021: -0.3150727 -0.1766740 0.1965388 0.2981761 0.3117328 :EIG00026: 0.3117328 0.3518759 0.3781427 0.3781427 0.4543602 :EIG00031: 0.4583722 0.4970659 0.5176174 0.5176174 0.5409985 :EIG00036: 0.6198897 0.7191255 0.7257898 0.7257898 0.7897370 :EIG00041: 0.8522077 0.8796724 0.9022130 0.9595880 0.9595880 :EIG00046: 0.9782972 1.1288628 1.1330785 1.1330785 1.1675640 :EIG00051: 1.1895258 1.1951062 1.1959265 1.1959265 1.2329184 :EIG00056: 1.2329184 1.2870543 1.4078284 1.4078284 1.4771459 :EIG00061: 1.5350393 1.5642235 1.5783472 1.5904179 1.5904179 :EIG00066: 1.6492448 1.8969227 1.9007135 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303462 0.344910 2.00000000 :BAN00027: 27 0.318754 0.361813 2.00000000 :BAN00028: 28 0.335059 0.394360 2.00000000 :BAN00029: 29 0.367852 0.420222 2.00000000 :BAN00030: 30 0.402585 0.457603 2.00000000 :BAN00031: 31 0.411978 0.497161 2.00000000 :BAN00032: 32 0.425945 0.502793 2.00000000 :BAN00033: 33 0.449883 0.531579 1.94041992 :BAN00034: 34 0.462479 0.532327 1.86416881 :BAN00035: 35 0.479407 0.606022 0.12723976 :BAN00036: 36 0.486220 0.632994 0.06815631 :BAN00037: 37 0.561363 0.719126 0.00000000 :BAN00038: 38 0.568695 0.725790 0.00000000 :BAN00039: 39 0.688457 0.842996 0.00000000 :BAN00040: 40 0.754796 0.907282 0.00000000 :BAN00041: 41 0.839247 0.960733 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1990 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.214486 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035181 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1757 0.0268 2.1248 4.3082 0.0000 1.2821 1.2702 1.1825 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0994 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.387498 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803643 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3163 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.276830 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426970426 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1788550979 = 26.18040242 sum_i Sigma_oo(i)*n(i)/2= 81.959897719 *n/2= 81.9248178688 :EORB -0.697643720766 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326059665 Ry :2S 001: 2S -431.308844497 Ry :2PP001: 2P* -406.201479261 Ry :2P 001: 2P -378.143558301 Ry :3S 001: 3S -90.233229239 Ry :3PP001: 3P* -79.700375668 Ry :3P 001: 3P -74.276947281 Ry :3DD001: 3D* -55.807552303 Ry :3D 001: 3D -54.651545031 Ry :4S 001: 4S -16.878505016 Ry :4PP001: 4P* -13.050413588 Ry :4P 001: 4P -11.920258259 Ry :4DD001: 4D* -5.670519535 Ry :4D 001: 4D -5.478453177 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280433575 Ry :2S 002: 2S -59.205061088 Ry :2PP002: 2P* -50.907229154 Ry :2P 002: 2P -49.989810142 Ry :3S 002: 3S -5.873804703 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.768 0.000 0.000 -453.768 :1S 003: 1S -860.107190892 Ry :2S 003: 2S -108.239848953 Ry :2PP003: 2P* -96.596378435 Ry :2P 003: 2P -93.909096804 Ry :3S 003: 3S -12.997045335 Ry :3PP003: 3P* -9.086017029 Ry :3P 003: 3P -8.716975980 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.910406 0.000000 485343.552027 485746.462433 :RTO002: 2 6.068604 0.000000 15302.946844 15309.015448 :RTO003: 3 40.996274 0.000000 36570.168292 36611.164566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699687 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342946 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349569 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005851 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002498 :DIS : CHARGE DISTANCE ( 0.0005851 for atom 2 spin 1) 0.0003636 :BIG check (qbig,qrms,qtot) 0.195D-03 0.288D-03 0.364D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0002805 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0007740 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9969 Expected 0.0067 Next 0.0034 All 0.9968 :INFO : Bounds 0.499D-01 0.200D+00 0.294D+02 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.474 RED 0.997 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.499D-01 0.340D-02 :DIRP : |BROYD|= 0.340D-04 |PRATT|= 0.329D-03 ANGLE= 92.7 DEGREES :DIRB : |BROYD|= 0.583D-04 |PRATT|= 0.179D-02 ANGLE= 121.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349595 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.980532 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.768 0.000 0.000 121.768 partial forces TOTAL FORCE 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 0.000 121.768 partial forces TOTAL FORCE WITH 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 121.768000000 partial forces ------- Ba122.scf0 -------- --------- :ITE851:851. 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 = 0.17799E+00 :EFG001: EFG = -8.28283 *10**21 V / m**2 V20 TOT/SRF= -7.17314 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14142 0.00000 0.00000 4.14142 0.00000 0.00000 0.00000 4.14142 0.00000 0.00000 4.14142 0.00000 0.00000 0.00000 -8.28283 0.00000 0.00000 -8.28283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51050E+00 :EFG002: EFG = 0.96750 *10**21 V / m**2 V20 TOT/SRF= 0.83788 -0.03002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48375 0.00000 0.00000 -0.48375 0.00000 0.00000 0.00000 -0.48375 0.00000 0.00000 -0.48375 0.00000 0.00000 0.00000 0.96750 0.00000 0.00000 0.96750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.33942 *10**21 V / m**2 V20 TOT/SRF= -0.29395 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16971 0.00000 0.00000 0.16971 0.00000 0.00000 0.00000 0.16971 0.00000 0.00000 0.16971 0.00000 0.00000 0.00000 -0.33942 0.00000 0.00000 -0.33942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.492 0.000 0.000 575.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115430E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115430E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042246E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853024E-03 :DEN : DENSITY INTEGRALS = -12241.303679 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51985 -0.77980 -0.74005 v5,v5c,v5x -1.51985 -0.77980 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07960 -0.76236 v5,v5c,v5x -1.84196 -1.07960 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847373 -3.3847373 -3.3797344 -3.3797344 -3.3762348 :EIG00006: -3.3751527 -2.0033569 -2.0033346 -2.0033346 -2.0033247 :EIG00011: -2.0033247 -2.0032942 -2.0024631 -2.0023936 -2.0023362 :EIG00016: -2.0022462 -1.4609301 -0.4018591 -0.3578774 -0.3578774 :EIG00021: -0.3150721 -0.1766738 0.1965393 0.2981776 0.3117350 :EIG00026: 0.3117350 0.3518783 0.3781442 0.3781442 0.4543625 :EIG00031: 0.4583755 0.4970685 0.5176199 0.5176199 0.5410011 :EIG00036: 0.6198884 0.7191258 0.7257908 0.7257908 0.7897371 :EIG00041: 0.8522073 0.8796735 0.9022143 0.9595874 0.9595874 :EIG00046: 0.9782955 1.1288633 1.1330767 1.1330767 1.1675622 :EIG00051: 1.1895248 1.1951044 1.1959251 1.1959251 1.2329186 :EIG00056: 1.2329186 1.2870539 1.4078280 1.4078280 1.4771463 :EIG00061: 1.5350391 1.5642233 1.5783482 1.5904173 1.5904173 :EIG00066: 1.6492441 1.8969231 1.9007141 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303464 0.344911 2.00000000 :BAN00027: 27 0.318756 0.361814 2.00000000 :BAN00028: 28 0.335061 0.394363 2.00000000 :BAN00029: 29 0.367853 0.420225 2.00000000 :BAN00030: 30 0.402587 0.457606 2.00000000 :BAN00031: 31 0.411981 0.497163 2.00000000 :BAN00032: 32 0.425948 0.502793 2.00000000 :BAN00033: 33 0.449886 0.531582 1.94041982 :BAN00034: 34 0.462482 0.532330 1.86417309 :BAN00035: 35 0.479410 0.606022 0.12724464 :BAN00036: 36 0.486223 0.632995 0.06816245 :BAN00037: 37 0.561366 0.719126 0.00000000 :BAN00038: 38 0.568698 0.725791 0.00000000 :BAN00039: 39 0.688456 0.842997 0.00000000 :BAN00040: 40 0.754795 0.907281 0.00000000 :BAN00041: 41 0.839246 0.960732 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1990 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.214506 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035155 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1757 0.0268 2.1248 4.3082 0.0000 1.2821 1.2702 1.1825 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0994 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.388090 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803650 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590310.0168 0.0102 0.5302 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5726 0.3163 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.276875 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426898225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1788550979 = 26.18040242 sum_i Sigma_oo(i)*n(i)/2= 81.959897719 *n/2= 81.9248178688 :EORB -0.697643720766 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326062760 Ry :2S 001: 2S -431.308847460 Ry :2PP001: 2P* -406.201482253 Ry :2P 001: 2P -378.143561283 Ry :3S 001: 3S -90.233231930 Ry :3PP001: 3P* -79.700378372 Ry :3P 001: 3P -74.276949971 Ry :3DD001: 3D* -55.807555031 Ry :3D 001: 3D -54.651547754 Ry :4S 001: 4S -16.878507357 Ry :4PP001: 4P* -13.050415917 Ry :4P 001: 4P -11.920260572 Ry :4DD001: 4D* -5.670521812 Ry :4D 001: 4D -5.478455448 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280430905 Ry :2S 002: 2S -59.205057889 Ry :2PP002: 2P* -50.907226033 Ry :2P 002: 2P -49.989807015 Ry :3S 002: 3S -5.873801158 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.748 0.000 0.000 -453.748 :1S 003: 1S -860.107191481 Ry :2S 003: 2S -108.239849389 Ry :2PP003: 2P* -96.596378894 Ry :2P 003: 2P -93.909097260 Ry :3S 003: 3S -12.997045629 Ry :3PP003: 3P* -9.086017317 Ry :3P 003: 3P -8.716976265 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.910565 0.000000 485343.552101 485746.462665 :RTO002: 2 6.068590 0.000000 15302.946872 15309.015463 :RTO003: 3 40.996276 0.000000 36570.168102 36611.164378 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2499711 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0342694 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349595 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005934 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002553 :DIS : CHARGE DISTANCE ( 0.0005934 for atom 2 spin 1) 0.0003704 :BIG check (qbig,qrms,qtot) 0.198D-03 0.293D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66603 DISTAN 0.0002808 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0007752 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 1.0013 Expected 0.0034 Next 0.5220 All 1.0015 :INFO : Bounds 0.499D-01 0.200D+00 0.192D+00 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.890 RED 1.001 PRED 0.003 NEXT 0.522 :INFO : DMIXM and Projections 0.499D-01 0.522D+00 :DIRP : |BROYD|= 0.546D-02 |PRATT|= 0.360D-03 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.211D-01 |PRATT|= 0.180D-02 ANGLE= 26.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.980526 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.744 0.000 0.000 121.744 partial forces TOTAL FORCE 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 0.000 121.744 partial forces TOTAL FORCE WITH 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 121.744000000 partial forces ------- Ba122.scf0 -------- --------- :ITE852:852. 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 = 0.17792E+00 :EFG001: EFG = -8.33708 *10**21 V / m**2 V20 TOT/SRF= -7.22012 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16854 0.00000 0.00000 4.16854 0.00000 0.00000 0.00000 4.16854 0.00000 0.00000 4.16854 0.00000 0.00000 0.00000 -8.33708 0.00000 0.00000 -8.33708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51060E+00 :EFG002: EFG = 1.27565 *10**21 V / m**2 V20 TOT/SRF= 1.10475 -0.02972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.63783 0.00000 0.00000 -0.63783 0.00000 0.00000 0.00000 -0.63783 0.00000 0.00000 -0.63783 0.00000 0.00000 0.00000 1.27565 0.00000 0.00000 1.27565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29687E+00 :EFG003: EFG = -0.37224 *10**21 V / m**2 V20 TOT/SRF= -0.32237 -0.00728 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18612 0.00000 0.00000 0.18612 0.00000 0.00000 0.00000 0.18612 0.00000 0.00000 0.18612 0.00000 0.00000 0.00000 -0.37224 0.00000 0.00000 -0.37224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.776 0.000 0.000 574.776 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110423E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110423E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031809E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031809E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851682E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851682E-03 :DEN : DENSITY INTEGRALS = -12241.297858 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51981 -0.77975 -0.74006 v5,v5c,v5x -1.51981 -0.77975 -0.74006 :VZERY:v0,v0c,v0x -1.84200 -1.07958 -0.76243 v5,v5c,v5x -1.84200 -1.07958 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845226 -3.3845226 -3.3795196 -3.3795196 -3.3768368 :EIG00006: -3.3757553 -2.0034824 -2.0034424 -2.0034424 -2.0034324 :EIG00011: -2.0034324 -2.0034198 -2.0025896 -2.0024947 -2.0024627 :EIG00016: -2.0023473 -1.4610065 -0.4019496 -0.3579409 -0.3579409 :EIG00021: -0.3151024 -0.1767278 0.1965066 0.2983413 0.3115994 :EIG00026: 0.3115994 0.3521466 0.3780583 0.3780583 0.4541136 :EIG00031: 0.4580678 0.4973792 0.5174748 0.5174748 0.5413074 :EIG00036: 0.6198479 0.7191425 0.7256546 0.7256546 0.7896862 :EIG00041: 0.8521373 0.8795534 0.9022792 0.9595706 0.9595706 :EIG00046: 0.9782505 1.1287530 1.1330204 1.1330204 1.1674914 :EIG00051: 1.1894686 1.1950221 1.1958680 1.1958680 1.2328991 :EIG00056: 1.2328991 1.2870351 1.4078294 1.4078294 1.4770973 :EIG00061: 1.5350401 1.5641729 1.5783745 1.5903761 1.5903761 :EIG00066: 1.6492232 1.8968121 1.9006881 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303332 0.344857 2.00000000 :BAN00027: 27 0.318696 0.361873 2.00000000 :BAN00028: 28 0.335044 0.394266 2.00000000 :BAN00029: 29 0.367813 0.420332 2.00000000 :BAN00030: 30 0.402587 0.457317 2.00000000 :BAN00031: 31 0.411907 0.497475 2.00000000 :BAN00032: 32 0.425889 0.502792 2.00000000 :BAN00033: 33 0.449870 0.531452 1.94035581 :BAN00034: 34 0.462266 0.532200 1.86526006 :BAN00035: 35 0.479194 0.605962 0.12700294 :BAN00036: 36 0.486204 0.632927 0.06738119 :BAN00037: 37 0.561373 0.719143 0.00000000 :BAN00038: 38 0.568737 0.725655 0.00000000 :BAN00039: 39 0.688417 0.842886 0.00000000 :BAN00040: 40 0.754782 0.907270 0.00000000 :BAN00041: 41 0.839223 0.960693 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072302 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0255 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1873 0.3112 0.1989 0.3784 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.224265 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1759 0.0268 2.1248 4.3081 0.0000 1.2838 1.2673 1.1809 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3154 6.0997 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.124043 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803819 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5303 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2323 0.0176 -0.3578 9.9596 -2.0030 0.0004 -1.5174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5728 0.3163 0.0571 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.278426 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431402617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1788550979 = 26.18040242 sum_i Sigma_oo(i)*n(i)/2= 81.959897719 *n/2= 81.9248178688 :EORB -0.697643720766 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325801303 Ry :2S 001: 2S -431.308646988 Ry :2PP001: 2P* -406.201268278 Ry :2P 001: 2P -378.143351892 Ry :3S 001: 3S -90.233149388 Ry :3PP001: 3P* -79.700290210 Ry :3P 001: 3P -74.276867386 Ry :3DD001: 3D* -55.807456904 Ry :3D 001: 3D -54.651451634 Ry :4S 001: 4S -16.878533183 Ry :4PP001: 4P* -13.050444624 Ry :4P 001: 4P -11.920293556 Ry :4DD001: 4D* -5.670561919 Ry :4D 001: 4D -5.478496793 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280400668 Ry :2S 002: 2S -59.205166008 Ry :2PP002: 2P* -50.907318513 Ry :2P 002: 2P -49.989900946 Ry :3S 002: 3S -5.873868194 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.869 0.000 0.000 -452.869 :1S 003: 1S -860.107244056 Ry :2S 003: 2S -108.239901857 Ry :2PP003: 2P* -96.596429507 Ry :2P 003: 2P -93.909148057 Ry :3S 003: 3S -12.997160920 Ry :3PP003: 3P* -9.086132702 Ry :3P 003: 3P -8.717092769 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.909359 0.000000 485343.526022 485746.435381 :RTO002: 2 6.067996 0.000000 15302.952235 15309.020231 :RTO003: 3 40.999123 0.000000 36570.136945 36611.136068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699072 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344480 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012220 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007064 :DIS : CHARGE DISTANCE ( 0.0012220 for atom 2 spin 1) 0.0008246 :BIG check (qbig,qrms,qtot) 0.407D-03 0.637D-03 0.825D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66442 DISTAN 0.0002609 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003646 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 0.7363 Expected 0.5220 Next 0.9965 All 0.4944 :INFO : Bounds 0.997D-01 0.200D+00 0.100D+00 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 4.648 RED 0.736 PRED 0.522 NEXT 0.997 :INFO : DMIXM and Projections 0.997D-01 0.997D+00 :DIRP : |BROYD|= 0.602D-03 |PRATT|= 0.635D-03 ANGLE= 8.6 DEGREES :DIRB : |BROYD|= 0.184D-02 |PRATT|= 0.178D-02 ANGLE= 10.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.980613 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.907 0.000 0.000 121.907 partial forces TOTAL FORCE 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 0.000 121.907 partial forces TOTAL FORCE WITH 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 121.907000000 partial forces ------- Ba122.scf0 -------- --------- :ITE853:853. 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 = 0.17796E+00 :EFG001: EFG = -8.33080 *10**21 V / m**2 V20 TOT/SRF= -7.21469 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16540 0.00000 0.00000 4.16540 0.00000 0.00000 0.00000 4.16540 0.00000 0.00000 4.16540 0.00000 0.00000 0.00000 -8.33080 0.00000 0.00000 -8.33080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51054E+00 :EFG002: EFG = 1.25918 *10**21 V / m**2 V20 TOT/SRF= 1.09049 -0.02978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62959 0.00000 0.00000 -0.62959 0.00000 0.00000 0.00000 -0.62959 0.00000 0.00000 -0.62959 0.00000 0.00000 0.00000 1.25918 0.00000 0.00000 1.25918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29688E+00 :EFG003: EFG = -0.36535 *10**21 V / m**2 V20 TOT/SRF= -0.31640 -0.00726 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18267 0.00000 0.00000 0.18267 0.00000 0.00000 0.00000 0.18267 0.00000 0.00000 0.18267 0.00000 0.00000 0.00000 -0.36535 0.00000 0.00000 -0.36535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.945 0.000 0.000 575.945 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111095E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031813E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852588E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852588E-03 :DEN : DENSITY INTEGRALS = -12241.300826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51977 -0.77971 -0.74006 v5,v5c,v5x -1.51977 -0.77971 -0.74006 :VZERY:v0,v0c,v0x -1.84200 -1.07957 -0.76243 v5,v5c,v5x -1.84200 -1.07957 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845488 -3.3845488 -3.3795457 -3.3795457 -3.3768485 :EIG00006: -3.3757670 -2.0034488 -2.0034111 -2.0034111 -2.0034012 :EIG00011: -2.0034012 -2.0033862 -2.0025559 -2.0024642 -2.0024290 :EIG00016: -2.0023168 -1.4609644 -0.4019171 -0.3578982 -0.3578982 :EIG00021: -0.3151092 -0.1767220 0.1965090 0.2983193 0.3115803 :EIG00026: 0.3115803 0.3521064 0.3780444 0.3780444 0.4541082 :EIG00031: 0.4580509 0.4973469 0.5174554 0.5174554 0.5412731 :EIG00036: 0.6198830 0.7191477 0.7256620 0.7256620 0.7896880 :EIG00041: 0.8521590 0.8795482 0.9022613 0.9595829 0.9595829 :EIG00046: 0.9782912 1.1287517 1.1330594 1.1330594 1.1675318 :EIG00051: 1.1894915 1.1950627 1.1958969 1.1958969 1.2329027 :EIG00056: 1.2329027 1.2870559 1.4078352 1.4078352 1.4770954 :EIG00061: 1.5350479 1.5641754 1.5783596 1.5903913 1.5903913 :EIG00066: 1.6492411 1.8968095 1.9006796 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303314 0.344855 2.00000000 :BAN00027: 27 0.318677 0.361861 2.00000000 :BAN00028: 28 0.335021 0.394237 2.00000000 :BAN00029: 29 0.367798 0.420299 2.00000000 :BAN00030: 30 0.402563 0.457299 2.00000000 :BAN00031: 31 0.411876 0.497442 2.00000000 :BAN00032: 32 0.425876 0.502798 2.00000000 :BAN00033: 33 0.449841 0.531431 1.94040830 :BAN00034: 34 0.462246 0.532180 1.86523416 :BAN00035: 35 0.479169 0.605972 0.12698789 :BAN00036: 36 0.486184 0.632937 0.06736964 :BAN00037: 37 0.561350 0.719148 0.00000000 :BAN00038: 38 0.568713 0.725662 0.00000000 :BAN00039: 39 0.688444 0.842891 0.00000000 :BAN00040: 40 0.754804 0.907297 0.00000000 :BAN00041: 41 0.839249 0.960713 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6595 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3109 0.1986 0.3778 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.265724 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4327 6.1772 0.0268 2.1246 4.3081 0.0000 1.2834 1.2628 1.1791 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3153 6.1010 0.4392 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 0.859395 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803499 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0168 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2323 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5725 0.3161 0.0572 0.4208 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.296368 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.433825894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2223352315 = 26.1858092674 sum_i Sigma_oo(i)*n(i)/2= 81.9938295527 *n/2= 82.045895578 :EORB -0.709050355 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325803762 Ry :2S 001: 2S -431.308641048 Ry :2PP001: 2P* -406.201264203 Ry :2P 001: 2P -378.143347185 Ry :3S 001: 3S -90.233127168 Ry :3PP001: 3P* -79.700268764 Ry :3P 001: 3P -74.276845175 Ry :3DD001: 3D* -55.807436836 Ry :3D 001: 3D -54.651431289 Ry :4S 001: 4S -16.878496305 Ry :4PP001: 4P* -13.050407380 Ry :4P 001: 4P -11.920255756 Ry :4DD001: 4D* -5.670523237 Ry :4D 001: 4D -5.478457953 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280378728 Ry :2S 002: 2S -59.205141554 Ry :2PP002: 2P* -50.907293527 Ry :2P 002: 2P -49.989876011 Ry :3S 002: 3S -5.873886830 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.541 0.000 0.000 -453.541 :1S 003: 1S -860.107212519 Ry :2S 003: 2S -108.239872614 Ry :2PP003: 2P* -96.596400179 Ry :2P 003: 2P -93.909118747 Ry :3S 003: 3S -12.997127524 Ry :3PP003: 3P* -9.086099443 Ry :3P 003: 3P -8.717059485 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894462 0.000000 485343.529576 485746.424038 :RTO002: 2 6.068225 0.000000 15302.950915 15309.019139 :RTO003: 3 40.994496 0.000000 36570.139967 36611.134463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0355732 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007108 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003698 :DIS : CHARGE DISTANCE ( 0.0007108 for atom 2 spin 1) 0.0004838 :BIG check (qbig,qrms,qtot) 0.237D-03 0.367D-03 0.484D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66465 DISTAN 0.0001847 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004355 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.9820 Expected 0.9965 Next 0.5297 All 1.1448 :INFO : Bounds 0.871D-01 0.200D+00 0.189D+00 0.871D-01 :DIRM : MEMORY 8/8 RESCALE 4.612 RED 0.982 PRED 0.997 NEXT 0.530 :INFO : DMIXM and Projections 0.871D-01 0.530D+00 :DIRP : |BROYD|= 0.329D-02 |PRATT|= 0.390D-03 ANGLE= 45.7 DEGREES :DIRB : |BROYD|= 0.133D-01 |PRATT|= 0.177D-02 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.994773 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.404 0.000 0.000 122.404 partial forces TOTAL FORCE 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 0.000 122.404 partial forces TOTAL FORCE WITH 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 122.404000000 partial forces ------- Ba122.scf0 -------- --------- :ITE854:854. 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 = 0.17796E+00 :EFG001: EFG = -8.29641 *10**21 V / m**2 V20 TOT/SRF= -7.18490 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14821 0.00000 0.00000 4.14821 0.00000 0.00000 0.00000 4.14821 0.00000 0.00000 4.14821 0.00000 0.00000 0.00000 -8.29641 0.00000 0.00000 -8.29641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51052E+00 :EFG002: EFG = 1.04735 *10**21 V / m**2 V20 TOT/SRF= 0.90703 -0.02997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52368 0.00000 0.00000 -0.52368 0.00000 0.00000 0.00000 -0.52368 0.00000 0.00000 -0.52368 0.00000 0.00000 0.00000 1.04735 0.00000 0.00000 1.04735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.34041 *10**21 V / m**2 V20 TOT/SRF= -0.29480 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17020 0.00000 0.00000 0.17020 0.00000 0.00000 0.00000 0.17020 0.00000 0.00000 0.17020 0.00000 0.00000 0.00000 -0.34041 0.00000 0.00000 -0.34041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.351 0.000 0.000 575.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114832E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039072E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854216E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854216E-03 :DEN : DENSITY INTEGRALS = -12241.306571 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51985 -0.77980 -0.74005 v5,v5c,v5x -1.51985 -0.77980 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07957 -0.76239 v5,v5c,v5x -1.84196 -1.07957 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846084 -3.3846084 -3.3796051 -3.3796051 -3.3763490 :EIG00006: -3.3752670 -2.0033550 -2.0033306 -2.0033306 -2.0033206 :EIG00011: -2.0033206 -2.0032923 -2.0024616 -2.0023885 -2.0023347 :EIG00016: -2.0022411 -1.4609631 -0.4018876 -0.3579070 -0.3579070 :EIG00021: -0.3150673 -0.1766740 0.1965421 0.2982546 0.3117263 :EIG00026: 0.3117263 0.3519974 0.3781423 0.3781423 0.4543277 :EIG00031: 0.4583330 0.4972175 0.5176122 0.5176122 0.5411458 :EIG00036: 0.6198751 0.7191503 0.7257806 0.7257806 0.7897281 :EIG00041: 0.8521927 0.8796544 0.9022581 0.9595824 0.9595824 :EIG00046: 0.9782756 1.1288373 1.1330512 1.1330512 1.1675313 :EIG00051: 1.1895017 1.1950736 1.1958990 1.1958990 1.2329234 :EIG00056: 1.2329234 1.2870573 1.4078253 1.4078253 1.4771408 :EIG00061: 1.5350437 1.5642092 1.5783722 1.5904036 1.5904036 :EIG00066: 1.6492394 1.8968941 1.9007090 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303455 0.344908 2.00000000 :BAN00027: 27 0.318768 0.361858 2.00000000 :BAN00028: 28 0.335086 0.394363 2.00000000 :BAN00029: 29 0.367868 0.420299 2.00000000 :BAN00030: 30 0.402619 0.457569 2.00000000 :BAN00031: 31 0.411990 0.497313 2.00000000 :BAN00032: 32 0.425969 0.502804 2.00000000 :BAN00033: 33 0.449920 0.531577 1.94038095 :BAN00034: 34 0.462465 0.532325 1.86448885 :BAN00035: 35 0.479396 0.606028 0.12717741 :BAN00036: 36 0.486260 0.632999 0.06795280 :BAN00037: 37 0.561418 0.719150 0.00000000 :BAN00038: 38 0.568759 0.725781 0.00000000 :BAN00039: 39 0.688447 0.842976 0.00000000 :BAN00040: 40 0.754795 0.907278 0.00000000 :BAN00041: 41 0.839241 0.960722 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072099 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6595 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3110 0.1988 0.3779 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.259816 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1765 0.0268 2.1246 4.3082 0.0000 1.2821 1.2647 1.1802 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3407 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3154 6.1002 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.042442 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803513 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0168 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5725 0.3162 0.0572 0.4209 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.296518 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428620651 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2223352315 = 26.1858092674 sum_i Sigma_oo(i)*n(i)/2= 81.9938295527 *n/2= 82.045895578 :EORB -0.709050355 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326050970 Ry :2S 001: 2S -431.308844917 Ry :2PP001: 2P* -406.201477663 Ry :2P 001: 2P -378.143557388 Ry :3S 001: 3S -90.233247097 Ry :3PP001: 3P* -79.700392699 Ry :3P 001: 3P -74.276965122 Ry :3DD001: 3D* -55.807567870 Ry :3D 001: 3D -54.651560891 Ry :4S 001: 4S -16.878537815 Ry :4PP001: 4P* -13.050446731 Ry :4P 001: 4P -11.920291941 Ry :4DD001: 4D* -5.670553968 Ry :4D 001: 4D -5.478487751 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280293637 Ry :2S 002: 2S -59.204962658 Ry :2PP002: 2P* -50.907124997 Ry :2P 002: 2P -49.989706523 Ry :3S 002: 3S -5.873751895 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.545 0.000 0.000 -453.545 :1S 003: 1S -860.107173625 Ry :2S 003: 2S -108.239832559 Ry :2PP003: 2P* -96.596361614 Ry :2P 003: 2P -93.909080027 Ry :3S 003: 3S -12.997041718 Ry :3PP003: 3P* -9.086013546 Ry :3P 003: 3P -8.716972769 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899165 0.000000 485343.548350 485746.447516 :RTO002: 2 6.068348 0.000000 15302.946885 15309.015234 :RTO003: 3 40.992501 0.000000 36570.161176 36611.153677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493392 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697048 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348572 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027046 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002487 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001748 :DIS : CHARGE DISTANCE ( 0.0002487 for atom 2 spin 1) 0.0001796 :BIG check (qbig,qrms,qtot) 0.829D-04 0.137D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66574 DISTAN 0.0001159 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002108 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 0.5603 Expected 0.5297 Next 0.8857 All 0.4914 :INFO : Bounds 0.174D+00 0.200D+00 0.113D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 4.499 RED 0.560 PRED 0.530 NEXT 0.886 :INFO : DMIXM and Projections 0.113D+00 0.886D+00 :DIRP : |BROYD|= 0.484D-03 |PRATT|= 0.309D-03 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.194D-02 |PRATT|= 0.113D-02 ANGLE= 19.0 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551682 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697365 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.994574 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.806 0.000 0.000 121.806 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 0.000 121.806 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 121.806000000 partial forces ------- Ba122.scf0 -------- --------- :ITE855:855. 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 = 0.17794E+00 :EFG001: EFG = -8.30100 *10**21 V / m**2 V20 TOT/SRF= -7.18888 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15050 0.00000 0.00000 4.15050 0.00000 0.00000 0.00000 4.15050 0.00000 0.00000 4.15050 0.00000 0.00000 0.00000 -8.30100 0.00000 0.00000 -8.30100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51054E+00 :EFG002: EFG = 1.04830 *10**21 V / m**2 V20 TOT/SRF= 0.90785 -0.02997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52415 0.00000 0.00000 -0.52415 0.00000 0.00000 0.00000 -0.52415 0.00000 0.00000 -0.52415 0.00000 0.00000 0.00000 1.04830 0.00000 0.00000 1.04830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33783 *10**21 V / m**2 V20 TOT/SRF= -0.29257 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16892 0.00000 0.00000 0.16892 0.00000 0.00000 0.00000 0.16892 0.00000 0.00000 0.16892 0.00000 0.00000 0.00000 -0.33783 0.00000 0.00000 -0.33783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.975 0.000 0.000 574.975 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114907E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114907E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038837E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038837E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854878E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854878E-03 :DEN : DENSITY INTEGRALS = -12241.305193 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77982 -0.77982 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51987 -0.77982 -0.74005 v5,v5c,v5x -1.51987 -0.77982 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07956 -0.76240 v5,v5c,v5x -1.84196 -1.07956 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846229 -3.3846229 -3.3796198 -3.3796198 -3.3763549 :EIG00006: -3.3752729 -2.0033417 -2.0033177 -2.0033177 -2.0033078 :EIG00011: -2.0033078 -2.0032791 -2.0024485 -2.0023757 -2.0023216 :EIG00016: -2.0022283 -1.4609854 -0.4019008 -0.3579302 -0.3579302 :EIG00021: -0.3150567 -0.1766675 0.1965430 0.2982554 0.3117280 :EIG00026: 0.3117280 0.3519912 0.3781471 0.3781471 0.4543245 :EIG00031: 0.4583327 0.4972091 0.5176099 0.5176099 0.5411324 :EIG00036: 0.6198611 0.7191512 0.7257776 0.7257776 0.7897309 :EIG00041: 0.8521835 0.8796559 0.9022605 0.9595753 0.9595753 :EIG00046: 0.9782557 1.1288397 1.1330302 1.1330302 1.1675106 :EIG00051: 1.1894867 1.1950549 1.1958826 1.1958826 1.2329243 :EIG00056: 1.2329243 1.2870520 1.4078196 1.4078196 1.4771455 :EIG00061: 1.5350417 1.5642096 1.5783732 1.5903927 1.5903927 :EIG00066: 1.6492304 1.8968968 1.9007119 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303457 0.344913 2.00000000 :BAN00027: 27 0.318769 0.361861 2.00000000 :BAN00028: 28 0.335088 0.394364 2.00000000 :BAN00029: 29 0.367871 0.420293 2.00000000 :BAN00030: 30 0.402620 0.457568 2.00000000 :BAN00031: 31 0.411991 0.497304 2.00000000 :BAN00032: 32 0.425965 0.502799 2.00000000 :BAN00033: 33 0.449916 0.531576 1.94038713 :BAN00034: 34 0.462461 0.532324 1.86447740 :BAN00035: 35 0.479390 0.606021 0.12718373 :BAN00036: 36 0.486255 0.632992 0.06795175 :BAN00037: 37 0.561411 0.719151 0.00000000 :BAN00038: 38 0.568752 0.725778 0.00000000 :BAN00039: 39 0.688434 0.842971 0.00000000 :BAN00040: 40 0.754785 0.907265 0.00000000 :BAN00041: 41 0.839229 0.960715 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6595 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3110 0.1988 0.3779 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.260503 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035786 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1765 0.0268 2.1246 4.3082 0.0000 1.2821 1.2647 1.1802 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3154 6.1003 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.045055 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803474 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0168 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3127 1.5725 0.3162 0.0572 0.4209 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.295905 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428639535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2223352315 = 26.1858092674 sum_i Sigma_oo(i)*n(i)/2= 81.9938295527 *n/2= 82.045895578 :EORB -0.709050355 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326071131 Ry :2S 001: 2S -431.308866061 Ry :2PP001: 2P* -406.201498582 Ry :2P 001: 2P -378.143578382 Ry :3S 001: 3S -90.233270142 Ry :3PP001: 3P* -79.700415654 Ry :3P 001: 3P -74.276988162 Ry :3DD001: 3D* -55.807590667 Ry :3D 001: 3D -54.651583719 Ry :4S 001: 4S -16.878562168 Ry :4PP001: 4P* -13.050471084 Ry :4P 001: 4P -11.920316313 Ry :4DD001: 4D* -5.670578296 Ry :4D 001: 4D -5.478512078 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280333570 Ry :2S 002: 2S -59.205000054 Ry :2PP002: 2P* -50.907163094 Ry :2P 002: 2P -49.989744553 Ry :3S 002: 3S -5.873765219 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.330 0.000 0.000 -453.330 :1S 003: 1S -860.107158364 Ry :2S 003: 2S -108.239817797 Ry :2PP003: 2P* -96.596346755 Ry :2P 003: 2P -93.909065179 Ry :3S 003: 3S -12.997028485 Ry :3PP003: 3P* -9.086000342 Ry :3P 003: 3P -8.716959602 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900150 0.000000 485343.548018 485746.448168 :RTO002: 2 6.068248 0.000000 15302.947535 15309.015783 :RTO003: 3 40.992222 0.000000 36570.160484 36611.152705 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697354 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026653 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551682 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697365 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001257 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001328 :DIS : CHARGE DISTANCE ( 0.0001328 for atom 3 spin 1) 0.0001117 :BIG check (qbig,qrms,qtot) 0.443D-04 0.828D-04 0.112D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66575 DISTAN 0.0000983 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001648 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.8159 Expected 0.8857 Next 0.2889 All 0.7870 :INFO : Bounds 0.143D+00 0.200D+00 0.346D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 4.369 RED 0.816 PRED 0.886 NEXT 0.289 :INFO : DMIXM and Projections 0.143D+00 0.289D+00 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.324D-03 ANGLE= 13.4 DEGREES :DIRB : |BROYD|= 0.576D-02 |PRATT|= 0.113D-02 ANGLE= 9.2 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697170 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.994584 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.645 0.000 0.000 121.645 partial forces TOTAL FORCE 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 0.000 121.645 partial forces TOTAL FORCE WITH 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 121.645000000 partial forces ------- Ba122.scf0 -------- --------- :ITE856:856. 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 = 0.17789E+00 :EFG001: EFG = -8.30996 *10**21 V / m**2 V20 TOT/SRF= -7.19664 -0.04191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15498 0.00000 0.00000 4.15498 0.00000 0.00000 0.00000 4.15498 0.00000 0.00000 4.15498 0.00000 0.00000 0.00000 -8.30996 0.00000 0.00000 -8.30996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51058E+00 :EFG002: EFG = 1.00126 *10**21 V / m**2 V20 TOT/SRF= 0.86711 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50063 0.00000 0.00000 -0.50063 0.00000 0.00000 0.00000 -0.50063 0.00000 0.00000 -0.50063 0.00000 0.00000 0.00000 1.00126 0.00000 0.00000 1.00126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.32010 *10**21 V / m**2 V20 TOT/SRF= -0.27722 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16005 0.00000 0.00000 0.16005 0.00000 0.00000 0.00000 0.16005 0.00000 0.00000 0.16005 0.00000 0.00000 0.00000 -0.32010 0.00000 0.00000 -0.32010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.863 0.000 0.000 573.863 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116174E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040456E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858467E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858467E-03 :DEN : DENSITY INTEGRALS = -12241.301682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77992 -0.77992 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51995 -0.77992 -0.74004 v5,v5c,v5x -1.51995 -0.77992 -0.74004 :VZERY:v0,v0c,v0x -1.84195 -1.07952 -0.76242 v5,v5c,v5x -1.84195 -1.07952 -0.76242 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846923 -3.3846923 -3.3796896 -3.3796896 -3.3762708 :EIG00006: -3.3751888 -2.0032892 -2.0032707 -2.0032707 -2.0032607 :EIG00011: -2.0032607 -2.0032266 -2.0023964 -2.0023301 -2.0022695 :EIG00016: -2.0021827 -1.4610409 -0.4019243 -0.3579922 -0.3579922 :EIG00021: -0.3150188 -0.1766385 0.1965509 0.2982371 0.3117586 :EIG00026: 0.3117586 0.3519362 0.3781776 0.3781776 0.4543589 :EIG00031: 0.4583880 0.4971446 0.5176305 0.5176305 0.5410496 :EIG00036: 0.6198230 0.7191518 0.7257905 0.7257905 0.7897480 :EIG00041: 0.8521675 0.8796825 0.9022633 0.9595573 0.9595573 :EIG00046: 0.9781989 1.1288657 1.1329741 1.1329741 1.1674598 :EIG00051: 1.1894518 1.1950136 1.1958435 1.1958435 1.2329309 :EIG00056: 1.2329309 1.2870373 1.4078032 1.4078032 1.4771708 :EIG00061: 1.5350386 1.5642193 1.5783734 1.5903663 1.5903663 :EIG00066: 1.6492084 1.8969239 1.9007259 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303488 0.344939 2.00000000 :BAN00027: 27 0.318787 0.361861 2.00000000 :BAN00028: 28 0.335099 0.394387 2.00000000 :BAN00029: 29 0.367890 0.420264 2.00000000 :BAN00030: 30 0.402629 0.457617 2.00000000 :BAN00031: 31 0.412010 0.497240 2.00000000 :BAN00032: 32 0.425966 0.502785 2.00000000 :BAN00033: 33 0.449913 0.531598 1.94041411 :BAN00034: 34 0.462490 0.532347 1.86427478 :BAN00035: 35 0.479413 0.606013 0.12724022 :BAN00036: 36 0.486249 0.632980 0.06807088 :BAN00037: 37 0.561392 0.719152 0.00000000 :BAN00038: 38 0.568728 0.725791 0.00000000 :BAN00039: 39 0.688399 0.842976 0.00000000 :BAN00040: 40 0.754753 0.907225 0.00000000 :BAN00041: 41 0.839195 0.960696 0.00000000 Energy to separate low and high energystates: 0.12972 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2042 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0255 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4532 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3110 0.1989 0.3779 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.261429 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4327 6.1766 0.0268 2.1246 4.3081 0.0000 1.2817 1.2652 1.1806 2.4491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2816 0.3692 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.094130 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803346 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5302 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0176 -0.3578 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3127 1.5724 0.3162 0.0572 0.4209 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.293786 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427955637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2223352315 = 26.1858092674 sum_i Sigma_oo(i)*n(i)/2= 81.9938295527 *n/2= 82.045895578 :EORB -0.709050355 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326174480 Ry :2S 001: 2S -431.308961867 Ry :2PP001: 2P* -406.201596048 Ry :2P 001: 2P -378.143675283 Ry :3S 001: 3S -90.233351275 Ry :3PP001: 3P* -79.700497486 Ry :3P 001: 3P -74.277069293 Ry :3DD001: 3D* -55.807673745 Ry :3D 001: 3D -54.651666547 Ry :4S 001: 4S -16.878629286 Ry :4PP001: 4P* -13.050537772 Ry :4P 001: 4P -11.920382396 Ry :4DD001: 4D* -5.670643232 Ry :4D 001: 4D -5.478576827 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280456792 Ry :2S 002: 2S -59.205090121 Ry :2PP002: 2P* -50.907258226 Ry :2P 002: 2P -49.989839212 Ry :3S 002: 3S -5.873786984 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.784 0.000 0.000 -452.784 :1S 003: 1S -860.107121957 Ry :2S 003: 2S -108.239780533 Ry :2PP003: 2P* -96.596309925 Ry :2P 003: 2P -93.909028297 Ry :3S 003: 3S -12.996979409 Ry :3PP003: 3P* -9.085951240 Ry :3P 003: 3P -8.716910290 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903217 0.000000 485343.551393 485746.454609 :RTO002: 2 6.068030 0.000000 15302.948617 15309.016647 :RTO003: 3 40.991000 0.000000 36570.163889 36611.154889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493485 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697170 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000969 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001590 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000632 :DIS : CHARGE DISTANCE ( 0.0001590 for atom 2 spin 1) 0.0001083 :BIG check (qbig,qrms,qtot) 0.530D-04 0.824D-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 15.66610 DISTAN 0.0000450 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000757 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 0.4585 Expected 0.2889 Next 0.4038 All 0.4590 :INFO : Bounds 0.287D+00 0.200D+00 0.248D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.250 RED 0.458 PRED 0.289 NEXT 0.404 :INFO : DMIXM and Projections 0.200D+00 0.404D+00 :DIRP : |BROYD|= 0.315D-03 |PRATT|= 0.201D-03 ANGLE= 23.0 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.719D-03 ANGLE= 23.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550769 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025943 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.994584 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.079 0.000 0.000 121.079 partial forces TOTAL FORCE 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 0.000 121.079 partial forces TOTAL FORCE WITH 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 121.079000000 partial forces ------- Ba122.scf0 -------- --------- :ITE857:857. 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 = 0.17791E+00 :EFG001: EFG = -8.31115 *10**21 V / m**2 V20 TOT/SRF= -7.19766 -0.04190 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15557 0.00000 0.00000 4.15557 0.00000 0.00000 0.00000 4.15557 0.00000 0.00000 4.15557 0.00000 0.00000 0.00000 -8.31115 0.00000 0.00000 -8.31115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51056E+00 :EFG002: EFG = 1.00537 *10**21 V / m**2 V20 TOT/SRF= 0.87067 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50268 0.00000 0.00000 -0.50268 0.00000 0.00000 0.00000 -0.50268 0.00000 0.00000 -0.50268 0.00000 0.00000 0.00000 1.00537 0.00000 0.00000 1.00537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.31677 *10**21 V / m**2 V20 TOT/SRF= -0.27433 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15838 0.00000 0.00000 0.15838 0.00000 0.00000 0.00000 0.15838 0.00000 0.00000 0.15838 0.00000 0.00000 0.00000 -0.31677 0.00000 0.00000 -0.31677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.240 0.000 0.000 574.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116322E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041478E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859656E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859656E-03 :DEN : DENSITY INTEGRALS = -12241.301948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77989 -0.77989 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07952 -1.07952 :VZERO:v0,v0c,v0x -1.51993 -0.77989 -0.74004 v5,v5c,v5x -1.51993 -0.77989 -0.74004 :VZERY:v0,v0c,v0x -1.84195 -1.07952 -0.76242 v5,v5c,v5x -1.84195 -1.07952 -0.76242 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846825 -3.3846825 -3.3796797 -3.3796797 -3.3762900 :EIG00006: -3.3752080 -2.0033111 -2.0032935 -2.0032935 -2.0032835 :EIG00011: -2.0032835 -2.0032485 -2.0024183 -2.0023533 -2.0022914 :EIG00016: -2.0022059 -1.4610154 -0.4019073 -0.3579682 -0.3579682 :EIG00021: -0.3150299 -0.1766451 0.1965478 0.2982384 0.3117483 :EIG00026: 0.3117483 0.3519408 0.3781676 0.3781676 0.4543511 :EIG00031: 0.4583755 0.4971550 0.5176229 0.5176229 0.5410592 :EIG00036: 0.6198369 0.7191496 0.7257858 0.7257858 0.7897450 :EIG00041: 0.8521764 0.8796776 0.9022624 0.9595660 0.9595660 :EIG00046: 0.9782173 1.1288606 1.1329962 1.1329962 1.1674838 :EIG00051: 1.1894692 1.1950372 1.1958637 1.1958637 1.2329295 :EIG00056: 1.2329295 1.2870413 1.4078107 1.4078107 1.4771681 :EIG00061: 1.5350452 1.5642186 1.5783692 1.5903762 1.5903762 :EIG00066: 1.6492202 1.8969199 1.9007228 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303478 0.344932 2.00000000 :BAN00027: 27 0.318780 0.361859 2.00000000 :BAN00028: 28 0.335092 0.394379 2.00000000 :BAN00029: 29 0.367882 0.420264 2.00000000 :BAN00030: 30 0.402625 0.457606 2.00000000 :BAN00031: 31 0.412002 0.497250 2.00000000 :BAN00032: 32 0.425963 0.502788 2.00000000 :BAN00033: 33 0.449908 0.531590 1.94041766 :BAN00034: 34 0.462481 0.532338 1.86431662 :BAN00035: 35 0.479404 0.606016 0.12722371 :BAN00036: 36 0.486247 0.632981 0.06804201 :BAN00037: 37 0.561392 0.719150 0.00000000 :BAN00038: 38 0.568729 0.725786 0.00000000 :BAN00039: 39 0.688411 0.842978 0.00000000 :BAN00040: 40 0.754763 0.907238 0.00000000 :BAN00041: 41 0.839206 0.960704 0.00000000 Energy to separate low and high energystates: 0.12972 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072192 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3110 0.1988 0.3779 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.261074 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035856 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4327 6.1766 0.0268 2.1246 4.3081 0.0000 1.2818 1.2651 1.1805 2.4492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.084551 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803377 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5302 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0176 -0.3578 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3127 1.5724 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.294327 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428379939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2223352315 = 26.1858092674 sum_i Sigma_oo(i)*n(i)/2= 81.9938295527 *n/2= 82.045895578 :EORB -0.709050355 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326145120 Ry :2S 001: 2S -431.308931826 Ry :2PP001: 2P* -406.201566175 Ry :2P 001: 2P -378.143645354 Ry :3S 001: 3S -90.233319820 Ry :3PP001: 3P* -79.700466094 Ry :3P 001: 3P -74.277037851 Ry :3DD001: 3D* -55.807642472 Ry :3D 001: 3D -54.651635253 Ry :4S 001: 4S -16.878597822 Ry :4PP001: 4P* -13.050506391 Ry :4P 001: 4P -11.920351092 Ry :4DD001: 4D* -5.670612244 Ry :4D 001: 4D -5.478545877 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280447529 Ry :2S 002: 2S -59.205079008 Ry :2PP002: 2P* -50.907247187 Ry :2P 002: 2P -49.989828167 Ry :3S 002: 3S -5.873785888 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.013 0.000 0.000 -453.013 :1S 003: 1S -860.107152973 Ry :2S 003: 2S -108.239809198 Ry :2PP003: 2P* -96.596338973 Ry :2P 003: 2P -93.909057295 Ry :3S 003: 3S -12.997002811 Ry :3PP003: 3P* -9.085974515 Ry :3P 003: 3P -8.716933436 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901557 0.000000 485343.551479 485746.453036 :RTO002: 2 6.068109 0.000000 15302.948242 15309.016351 :RTO003: 3 40.991354 0.000000 36570.164754 36611.156108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2492926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697978 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349698 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550769 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025943 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000990 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000248 :DIS : CHARGE DISTANCE ( 0.0000990 for atom 2 spin 1) 0.0000586 :BIG check (qbig,qrms,qtot) 0.330D-04 0.478D-04 0.586D-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 15.66615 DISTAN 0.0000289 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000462 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 0.6262 Expected 0.4038 Next 0.3030 All 0.6127 :INFO : Bounds 0.326D+00 0.200D+00 0.330D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.127 RED 0.626 PRED 0.404 NEXT 0.303 :INFO : DMIXM and Projections 0.200D+00 0.303D+00 :DIRP : |BROYD|= 0.382D-03 |PRATT|= 0.125D-03 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.440D-03 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550883 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025782 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.994591 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.227 0.000 0.000 121.227 partial forces TOTAL FORCE 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 0.000 121.227 partial forces TOTAL FORCE WITH 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 121.227000000 partial forces ------- Ba122.scf0 -------- --------- :ITE858:858. 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 = 0.17793E+00 :EFG001: EFG = -8.31124 *10**21 V / m**2 V20 TOT/SRF= -7.19775 -0.04190 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15562 0.00000 0.00000 4.15562 0.00000 0.00000 0.00000 4.15562 0.00000 0.00000 4.15562 0.00000 0.00000 0.00000 -8.31124 0.00000 0.00000 -8.31124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51054E+00 :EFG002: EFG = 1.00946 *10**21 V / m**2 V20 TOT/SRF= 0.87422 -0.03002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50473 0.00000 0.00000 -0.50473 0.00000 0.00000 0.00000 -0.50473 0.00000 0.00000 -0.50473 0.00000 0.00000 0.00000 1.00946 0.00000 0.00000 1.00946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.31207 *10**21 V / m**2 V20 TOT/SRF= -0.27026 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15604 0.00000 0.00000 0.15604 0.00000 0.00000 0.00000 0.15604 0.00000 0.00000 0.15604 0.00000 0.00000 0.00000 -0.31207 0.00000 0.00000 -0.31207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.568 0.000 0.000 574.568 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116650E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116650E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042965E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861271E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861271E-03 :DEN : DENSITY INTEGRALS = -12241.302823 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77987 -0.77987 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51992 -0.77987 -0.74004 v5,v5c,v5x -1.51992 -0.77987 -0.74004 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76243 v5,v5c,v5x -1.84195 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846603 -3.3846603 -3.3796573 -3.3796573 -3.3763073 :EIG00006: -3.3752253 -2.0033272 -2.0033109 -2.0033109 -2.0033010 :EIG00011: -2.0033010 -2.0032646 -2.0024344 -2.0023714 -2.0023075 :EIG00016: -2.0022239 -1.4609914 -0.4018912 -0.3579457 -0.3579457 :EIG00021: -0.3150389 -0.1766498 0.1965462 0.2982465 0.3117414 :EIG00026: 0.3117414 0.3519561 0.3781605 0.3781605 0.4543451 :EIG00031: 0.4583654 0.4971778 0.5176195 0.5176195 0.5410813 :EIG00036: 0.6198495 0.7191502 0.7257836 0.7257836 0.7897429 :EIG00041: 0.8521855 0.8796735 0.9022667 0.9595754 0.9595754 :EIG00046: 0.9782344 1.1288547 1.1330166 1.1330166 1.1675059 :EIG00051: 1.1894857 1.1950592 1.1958826 1.1958826 1.2329299 :EIG00056: 1.2329299 1.2870455 1.4078186 1.4078186 1.4771668 :EIG00061: 1.5350525 1.5642180 1.5783688 1.5903857 1.5903857 :EIG00066: 1.6492316 1.8969166 1.9007210 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303471 0.344927 2.00000000 :BAN00027: 27 0.318776 0.361861 2.00000000 :BAN00028: 28 0.335090 0.394374 2.00000000 :BAN00029: 29 0.367879 0.420273 2.00000000 :BAN00030: 30 0.402626 0.457597 2.00000000 :BAN00031: 31 0.411999 0.497273 2.00000000 :BAN00032: 32 0.425964 0.502792 2.00000000 :BAN00033: 33 0.449913 0.531586 1.94041425 :BAN00034: 34 0.462476 0.532334 1.86437353 :BAN00035: 35 0.479401 0.606020 0.12720503 :BAN00036: 36 0.486252 0.632985 0.06800719 :BAN00037: 37 0.561399 0.719150 0.00000000 :BAN00038: 38 0.568737 0.725784 0.00000000 :BAN00039: 39 0.688423 0.842981 0.00000000 :BAN00040: 40 0.754774 0.907251 0.00000000 :BAN00041: 41 0.839217 0.960712 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6595 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3110 0.1988 0.3779 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.260827 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4327 6.1766 0.0268 2.1246 4.3081 0.0000 1.2819 1.2650 1.1804 2.4493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3154 6.1003 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.071663 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803416 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3127 1.5725 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.294964 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428473254 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2223352315 = 26.1858092674 sum_i Sigma_oo(i)*n(i)/2= 81.9938295527 *n/2= 82.045895578 :EORB -0.709050355 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326124866 Ry :2S 001: 2S -431.308909747 Ry :2PP001: 2P* -406.201544511 Ry :2P 001: 2P -378.143623550 Ry :3S 001: 3S -90.233294162 Ry :3PP001: 3P* -79.700440603 Ry :3P 001: 3P -74.277012202 Ry :3DD001: 3D* -55.807617284 Ry :3D 001: 3D -54.651610006 Ry :4S 001: 4S -16.878569866 Ry :4PP001: 4P* -13.050478445 Ry :4P 001: 4P -11.920323123 Ry :4DD001: 4D* -5.670584390 Ry :4D 001: 4D -5.478518030 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280429589 Ry :2S 002: 2S -59.205056360 Ry :2PP002: 2P* -50.907224934 Ry :2P 002: 2P -49.989805879 Ry :3S 002: 3S -5.873775434 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.233 0.000 0.000 -453.233 :1S 003: 1S -860.107173249 Ry :2S 003: 2S -108.239828520 Ry :2PP003: 2P* -96.596358410 Ry :2P 003: 2P -93.909076718 Ry :3S 003: 3S -12.997020526 Ry :3PP003: 3P* -9.085992136 Ry :3P 003: 3P -8.716950997 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900189 0.000000 485343.552087 485746.452275 :RTO002: 2 6.068201 0.000000 15302.947694 15309.015896 :RTO003: 3 40.991659 0.000000 36570.166114 36611.157773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349431 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550883 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025782 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000383 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000271 :DIS : CHARGE DISTANCE ( 0.0000383 for atom 2 spin 1) 0.0000278 :BIG check (qbig,qrms,qtot) 0.128D-04 0.211D-04 0.278D-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 15.66622 DISTAN 0.0000111 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000148 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.3540 Expected 0.3030 Next 0.2822 All 0.3248 :INFO : Bounds 0.400D+00 0.200D+00 0.354D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.961 RED 0.354 PRED 0.303 NEXT 0.282 :INFO : DMIXM and Projections 0.200D+00 0.282D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.463D-04 ANGLE= 20.3 DEGREES :DIRB : |BROYD|= 0.284D-03 |PRATT|= 0.142D-03 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349893 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025859 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.994587 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.335 0.000 0.000 121.335 partial forces TOTAL FORCE 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 0.000 121.335 partial forces TOTAL FORCE WITH 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 121.335000000 partial forces ------- Ba122.scf0 -------- --------- :ITE859:859. 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 = 0.17793E+00 :EFG001: EFG = -8.30973 *10**21 V / m**2 V20 TOT/SRF= -7.19644 -0.04189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15487 0.00000 0.00000 4.15487 0.00000 0.00000 0.00000 4.15487 0.00000 0.00000 4.15487 0.00000 0.00000 0.00000 -8.30973 0.00000 0.00000 -8.30973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51054E+00 :EFG002: EFG = 1.00920 *10**21 V / m**2 V20 TOT/SRF= 0.87399 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50460 0.00000 0.00000 -0.50460 0.00000 0.00000 0.00000 -0.50460 0.00000 0.00000 -0.50460 0.00000 0.00000 0.00000 1.00920 0.00000 0.00000 1.00920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.31001 *10**21 V / m**2 V20 TOT/SRF= -0.26847 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15500 0.00000 0.00000 0.15500 0.00000 0.00000 0.00000 0.15500 0.00000 0.00000 0.15500 0.00000 0.00000 0.00000 -0.31001 0.00000 0.00000 -0.31001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.598 0.000 0.000 574.598 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116908E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116908E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043491E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043491E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861857E-03 :DEN : DENSITY INTEGRALS = -12241.302932 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77987 -0.77987 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51992 -0.77987 -0.74004 v5,v5c,v5x -1.51992 -0.77987 -0.74004 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76242 v5,v5c,v5x -1.84195 -1.07953 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846600 -3.3846600 -3.3796570 -3.3796570 -3.3763191 :EIG00006: -3.3752371 -2.0033176 -2.0033019 -2.0033019 -2.0032919 :EIG00011: -2.0032919 -2.0032549 -2.0024248 -2.0023625 -2.0022978 :EIG00016: -2.0022151 -1.4609922 -0.4018914 -0.3579460 -0.3579460 :EIG00021: -0.3150365 -0.1766473 0.1965471 0.2982486 0.3117387 :EIG00026: 0.3117387 0.3519579 0.3781600 0.3781600 0.4543394 :EIG00031: 0.4583579 0.4971799 0.5176160 0.5176160 0.5410829 :EIG00036: 0.6198497 0.7191522 0.7257829 0.7257829 0.7897442 :EIG00041: 0.8521855 0.8796712 0.9022679 0.9595759 0.9595759 :EIG00046: 0.9782347 1.1288526 1.1330156 1.1330156 1.1675047 :EIG00051: 1.1894840 1.1950581 1.1958815 1.1958815 1.2329315 :EIG00056: 1.2329315 1.2870464 1.4078184 1.4078184 1.4771676 :EIG00061: 1.5350531 1.5642180 1.5783697 1.5903844 1.5903844 :EIG00066: 1.6492306 1.8969170 1.9007217 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303468 0.344927 2.00000000 :BAN00027: 27 0.318775 0.361862 2.00000000 :BAN00028: 28 0.335089 0.394371 2.00000000 :BAN00029: 29 0.367878 0.420272 2.00000000 :BAN00030: 30 0.402624 0.457590 2.00000000 :BAN00031: 31 0.411996 0.497275 2.00000000 :BAN00032: 32 0.425962 0.502792 2.00000000 :BAN00033: 33 0.449910 0.531583 1.94041680 :BAN00034: 34 0.462471 0.532331 1.86439083 :BAN00035: 35 0.479395 0.606019 0.12720020 :BAN00036: 36 0.486250 0.632985 0.06799217 :BAN00037: 37 0.561397 0.719152 0.00000000 :BAN00038: 38 0.568735 0.725783 0.00000000 :BAN00039: 39 0.688423 0.842981 0.00000000 :BAN00040: 40 0.754775 0.907251 0.00000000 :BAN00041: 41 0.839218 0.960713 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072150 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6595 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3110 0.1988 0.3779 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.260800 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4327 6.1766 0.0268 2.1246 4.3081 0.0000 1.2819 1.2649 1.1804 2.4494 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3692 0.3154 6.1004 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.067774 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803398 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3127 1.5725 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.294982 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428356892 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2223352315 = 26.1858092674 sum_i Sigma_oo(i)*n(i)/2= 81.9938295527 *n/2= 82.045895578 :EORB -0.709050355 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326133523 Ry :2S 001: 2S -431.308917458 Ry :2PP001: 2P* -406.201552420 Ry :2P 001: 2P -378.143631391 Ry :3S 001: 3S -90.233300109 Ry :3PP001: 3P* -79.700446638 Ry :3P 001: 3P -74.277018145 Ry :3DD001: 3D* -55.807623467 Ry :3D 001: 3D -54.651616158 Ry :4S 001: 4S -16.878573596 Ry :4PP001: 4P* -13.050482084 Ry :4P 001: 4P -11.920326644 Ry :4DD001: 4D* -5.670587651 Ry :4D 001: 4D -5.478521251 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280443331 Ry :2S 002: 2S -59.205065295 Ry :2PP002: 2P* -50.907234550 Ry :2P 002: 2P -49.989815431 Ry :3S 002: 3S -5.873779230 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.274 0.000 0.000 -453.274 :1S 003: 1S -860.107156854 Ry :2S 003: 2S -108.239814047 Ry :2PP003: 2P* -96.596343577 Ry :2P 003: 2P -93.909061935 Ry :3S 003: 3S -12.997010859 Ry :3PP003: 3P* -9.085982520 Ry :3P 003: 3P -8.716941475 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900322 0.000000 485343.552569 485746.452890 :RTO002: 2 6.068227 0.000000 15302.947646 15309.015873 :RTO003: 3 40.991531 0.000000 36570.166785 36611.158316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2492719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349800 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025900 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349893 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025859 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000043 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000050 :DIS : CHARGE DISTANCE ( 0.0000095 for atom 2 spin 1) 0.0000067 :BIG check (qbig,qrms,qtot) 0.317D-05 0.499D-05 0.666D-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 15.66623 DISTAN 0.0000044 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0000037 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 0.3307 Expected 0.2822 Next 0.5567 All 0.2673 :INFO : Bounds 0.400D+00 0.200D+00 0.180D+00 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 3.670 RED 0.331 PRED 0.282 NEXT 0.557 :INFO : DMIXM and Projections 0.180D+00 0.557D+00 :DIRP : |BROYD|= 0.449D-04 |PRATT|= 0.152D-04 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.871D-04 |PRATT|= 0.339D-04 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697580 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349876 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.994596 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.324 0.000 0.000 121.324 partial forces TOTAL FORCE 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 0.000 121.324 partial forces TOTAL FORCE WITH 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 121.324000000 partial forces ------- Ba122.scf0 -------- --------- :ITE860:860. 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 = 0.17793E+00 :EFG001: EFG = -8.30886 *10**21 V / m**2 V20 TOT/SRF= -7.19569 -0.04189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15443 0.00000 0.00000 4.15443 0.00000 0.00000 0.00000 4.15443 0.00000 0.00000 4.15443 0.00000 0.00000 0.00000 -8.30886 0.00000 0.00000 -8.30886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51054E+00 :EFG002: EFG = 1.00841 *10**21 V / m**2 V20 TOT/SRF= 0.87331 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50421 0.00000 0.00000 -0.50421 0.00000 0.00000 0.00000 -0.50421 0.00000 0.00000 -0.50421 0.00000 0.00000 0.00000 1.00841 0.00000 0.00000 1.00841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30922 *10**21 V / m**2 V20 TOT/SRF= -0.26779 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15461 0.00000 0.00000 0.15461 0.00000 0.00000 0.00000 0.15461 0.00000 0.00000 0.15461 0.00000 0.00000 0.00000 -0.30922 0.00000 0.00000 -0.30922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.624 0.000 0.000 574.624 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117031E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117031E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043673E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862065E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862065E-03 :DEN : DENSITY INTEGRALS = -12241.302940 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77987 -0.77987 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51992 -0.77987 -0.74004 v5,v5c,v5x -1.51992 -0.77987 -0.74004 :VZERY:v0,v0c,v0x -1.84196 -1.07953 -0.76242 v5,v5c,v5x -1.84196 -1.07953 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846593 -3.3846593 -3.3796564 -3.3796564 -3.3763212 :EIG00006: -3.3752392 -2.0033161 -2.0033007 -2.0033007 -2.0032907 :EIG00011: -2.0032907 -2.0032535 -2.0024233 -2.0023614 -2.0022964 :EIG00016: -2.0022140 -1.4609919 -0.4018912 -0.3579455 -0.3579455 :EIG00021: -0.3150362 -0.1766468 0.1965473 0.2982491 0.3117382 :EIG00026: 0.3117382 0.3519586 0.3781599 0.3781599 0.4543384 :EIG00031: 0.4583564 0.4971808 0.5176154 0.5176154 0.5410837 :EIG00036: 0.6198502 0.7191527 0.7257830 0.7257830 0.7897445 :EIG00041: 0.8521858 0.8796707 0.9022682 0.9595763 0.9595763 :EIG00046: 0.9782352 1.1288522 1.1330158 1.1330158 1.1675049 :EIG00051: 1.1894839 1.1950582 1.1958815 1.1958815 1.2329320 :EIG00056: 1.2329320 1.2870469 1.4078184 1.4078184 1.4771677 :EIG00061: 1.5350534 1.5642180 1.5783699 1.5903844 1.5903844 :EIG00066: 1.6492307 1.8969173 1.9007220 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303468 0.344928 2.00000000 :BAN00027: 27 0.318775 0.361862 2.00000000 :BAN00028: 28 0.335089 0.394371 2.00000000 :BAN00029: 29 0.367878 0.420272 2.00000000 :BAN00030: 30 0.402624 0.457588 2.00000000 :BAN00031: 31 0.411996 0.497276 2.00000000 :BAN00032: 32 0.425962 0.502793 2.00000000 :BAN00033: 33 0.449910 0.531582 1.94041728 :BAN00034: 34 0.462470 0.532330 1.86439492 :BAN00035: 35 0.479394 0.606019 0.12719889 :BAN00036: 36 0.486250 0.632985 0.06798892 :BAN00037: 37 0.561397 0.719153 0.00000000 :BAN00038: 38 0.568735 0.725783 0.00000000 :BAN00039: 39 0.688423 0.842981 0.00000000 :BAN00040: 40 0.754775 0.907252 0.00000000 :BAN00041: 41 0.839218 0.960713 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0248 1.6594 3.2964 0.0000 0.0390 0.0461 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1993 0.3784 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204760 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1744 0.0268 2.1247 4.3083 0.0000 1.2772 1.2628 1.1801 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0981 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.065478 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803704 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3130 1.5727 0.3162 0.0572 0.4212 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.318371 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.425707725 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1927130835 = 26.182298591 sum_i Sigma_oo(i)*n(i)/2= 81.9719142994 *n/2= 82.0014674768 :EORB -0.706873919836 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326134779 Ry :2S 001: 2S -431.308918548 Ry :2PP001: 2P* -406.201553543 Ry :2P 001: 2P -378.143632503 Ry :3S 001: 3S -90.233300911 Ry :3PP001: 3P* -79.700447454 Ry :3P 001: 3P -74.277018945 Ry :3DD001: 3D* -55.807624307 Ry :3D 001: 3D -54.651616993 Ry :4S 001: 4S -16.878573999 Ry :4PP001: 4P* -13.050482468 Ry :4P 001: 4P -11.920327005 Ry :4DD001: 4D* -5.670587957 Ry :4D 001: 4D -5.478521550 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280446291 Ry :2S 002: 2S -59.205066569 Ry :2PP002: 2P* -50.907236052 Ry :2P 002: 2P -49.989816911 Ry :3S 002: 3S -5.873779462 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.299 0.000 0.000 -453.299 :1S 003: 1S -860.107155205 Ry :2S 003: 2S -108.239812559 Ry :2PP003: 2P* -96.596342063 Ry :2P 003: 2P -93.909060426 Ry :3S 003: 3S -12.997009559 Ry :3PP003: 3P* -9.085981221 Ry :3P 003: 3P -8.716940178 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.918727 0.000000 485343.552652 485746.471379 :RTO002: 2 6.068336 0.000000 15302.947598 15309.015934 :RTO003: 3 40.992248 0.000000 36570.167133 36611.159381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2518821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0330131 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697580 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349876 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002819 :DIS : CHARGE DISTANCE ( 0.0014052 for atom 2 spin 1) 0.0007899 :BIG check (qbig,qrms,qtot) 0.468D-03 0.666D-03 0.790D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0001844 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0004432 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 89.7369 Expected 0.5567 Next 0.0110 All 108.7799 :INFO : Bounds 0.898D-01 0.200D+00 0.908D+01 0.898D-01 :DIRM : MEMORY 8/8 RESCALE 3.653 RED 89.737 PRED 0.557 NEXT 0.011 :INFO : DMIXM and Projections 0.898D-01 0.110D-01 :DIRP : |BROYD|= 0.790D-04 |PRATT|= 0.318D-03 ANGLE= 101.6 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.184D-02 ANGLE= 107.0 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550884 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349918 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989795 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.325 0.000 0.000 121.325 partial forces TOTAL FORCE 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 0.000 121.325 partial forces TOTAL FORCE WITH 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 121.325000000 partial forces ------- Ba122.scf0 -------- --------- :ITE861:861. 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 = 0.17793E+00 :EFG001: EFG = -8.31025 *10**21 V / m**2 V20 TOT/SRF= -7.19689 -0.04189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15512 0.00000 0.00000 4.15512 0.00000 0.00000 0.00000 4.15512 0.00000 0.00000 4.15512 0.00000 0.00000 0.00000 -8.31025 0.00000 0.00000 -8.31025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51054E+00 :EFG002: EFG = 1.00917 *10**21 V / m**2 V20 TOT/SRF= 0.87397 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50458 0.00000 0.00000 -0.50458 0.00000 0.00000 0.00000 -0.50458 0.00000 0.00000 -0.50458 0.00000 0.00000 0.00000 1.00917 0.00000 0.00000 1.00917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.31051 *10**21 V / m**2 V20 TOT/SRF= -0.26891 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15525 0.00000 0.00000 0.15525 0.00000 0.00000 0.00000 0.15525 0.00000 0.00000 0.15525 0.00000 0.00000 0.00000 -0.31051 0.00000 0.00000 -0.31051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.579 0.000 0.000 574.579 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116850E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116850E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043312E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861702E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861702E-03 :DEN : DENSITY INTEGRALS = -12241.302876 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77987 -0.77987 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51992 -0.77987 -0.74004 v5,v5c,v5x -1.51992 -0.77987 -0.74004 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76243 v5,v5c,v5x -1.84195 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846597 -3.3846597 -3.3796568 -3.3796568 -3.3763149 :EIG00006: -3.3752328 -2.0033200 -2.0033041 -2.0033041 -2.0032941 :EIG00011: -2.0032941 -2.0032573 -2.0024272 -2.0023647 -2.0023002 :EIG00016: -2.0022173 -1.4609931 -0.4018920 -0.3579470 -0.3579470 :EIG00021: -0.3150368 -0.1766477 0.1965470 0.2982483 0.3117400 :EIG00026: 0.3117400 0.3519577 0.3781606 0.3781606 0.4543415 :EIG00031: 0.4583608 0.4971797 0.5176174 0.5176174 0.5410827 :EIG00036: 0.6198491 0.7191518 0.7257833 0.7257833 0.7897439 :EIG00041: 0.8521851 0.8796721 0.9022679 0.9595754 0.9595754 :EIG00046: 0.9782337 1.1288534 1.1330149 1.1330149 1.1675040 :EIG00051: 1.1894838 1.1950575 1.1958810 1.1958810 1.2329311 :EIG00056: 1.2329311 1.2870460 1.4078181 1.4078181 1.4771676 :EIG00061: 1.5350528 1.5642180 1.5783697 1.5903844 1.5903844 :EIG00066: 1.6492305 1.8969170 1.9007216 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303470 0.344927 2.00000000 :BAN00027: 27 0.318776 0.361862 2.00000000 :BAN00028: 28 0.335090 0.394373 2.00000000 :BAN00029: 29 0.367879 0.420273 2.00000000 :BAN00030: 30 0.402625 0.457592 2.00000000 :BAN00031: 31 0.411998 0.497275 2.00000000 :BAN00032: 32 0.425963 0.502792 2.00000000 :BAN00033: 33 0.449912 0.531584 1.94041686 :BAN00034: 34 0.462473 0.532332 1.86438733 :BAN00035: 35 0.479397 0.606020 0.12720334 :BAN00036: 36 0.486251 0.632985 0.06799813 :BAN00037: 37 0.561398 0.719152 0.00000000 :BAN00038: 38 0.568736 0.725783 0.00000000 :BAN00039: 39 0.688422 0.842981 0.00000000 :BAN00040: 40 0.754774 0.907251 0.00000000 :BAN00041: 41 0.839217 0.960712 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0248 1.6594 3.2964 0.0000 0.0390 0.0461 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1993 0.3784 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204824 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1744 0.0268 2.1247 4.3083 0.0000 1.2772 1.2628 1.1801 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0981 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.067656 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803712 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3130 1.5727 0.3162 0.0572 0.4212 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.318313 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.425747378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1927130835 = 26.182298591 sum_i Sigma_oo(i)*n(i)/2= 81.9719142994 *n/2= 82.0014674768 :EORB -0.706873919836 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326132001 Ry :2S 001: 2S -431.308916265 Ry :2PP001: 2P* -406.201551157 Ry :2P 001: 2P -378.143630152 Ry :3S 001: 3S -90.233299534 Ry :3PP001: 3P* -79.700446032 Ry :3P 001: 3P -74.277017570 Ry :3DD001: 3D* -55.807622809 Ry :3D 001: 3D -54.651615511 Ry :4S 001: 4S -16.878573738 Ry :4PP001: 4P* -13.050482252 Ry :4P 001: 4P -11.920326848 Ry :4DD001: 4D* -5.670587927 Ry :4D 001: 4D -5.478521539 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280439262 Ry :2S 002: 2S -59.205062601 Ry :2PP002: 2P* -50.907231666 Ry :2P 002: 2P -49.989812565 Ry :3S 002: 3S -5.873777671 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.257 0.000 0.000 -453.257 :1S 003: 1S -860.107161546 Ry :2S 003: 2S -108.239818111 Ry :2PP003: 2P* -96.596347761 Ry :2P 003: 2P -93.909066103 Ry :3S 003: 3S -12.997013278 Ry :3PP003: 3P* -9.085984924 Ry :3P 003: 3P -8.716943847 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.918726 0.000000 485343.552411 485746.471137 :RTO002: 2 6.068314 0.000000 15302.947669 15309.015983 :RTO003: 3 40.992298 0.000000 36570.166587 36611.158885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2519033 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0329921 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550884 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349918 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005790 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002919 :DIS : CHARGE DISTANCE ( 0.0014210 for atom 2 spin 1) 0.0008010 :BIG check (qbig,qrms,qtot) 0.474D-03 0.674D-03 0.801D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66622 DISTAN 0.0001858 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0004462 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 1.0070 Expected 0.0110 Next 0.0045 All 1.0067 :INFO : Bounds 0.892D-01 0.200D+00 0.223D+02 0.892D-01 :DIRM : MEMORY 8/8 RESCALE 3.750 RED 1.007 PRED 0.011 NEXT 0.004 :INFO : DMIXM and Projections 0.892D-01 0.448D-02 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.326D-03 ANGLE= 64.5 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.185D-02 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697574 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989790 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.322 0.000 0.000 121.322 partial forces TOTAL FORCE 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 0.000 121.322 partial forces TOTAL FORCE WITH 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 121.322000000 partial forces ------- Ba122.scf0 -------- --------- :ITE862:862. 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 = 0.17793E+00 :EFG001: EFG = -8.30786 *10**21 V / m**2 V20 TOT/SRF= -7.19482 -0.04189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15393 0.00000 0.00000 4.15393 0.00000 0.00000 0.00000 4.15393 0.00000 0.00000 4.15393 0.00000 0.00000 0.00000 -8.30786 0.00000 0.00000 -8.30786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51054E+00 :EFG002: EFG = 1.00779 *10**21 V / m**2 V20 TOT/SRF= 0.87277 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50389 0.00000 0.00000 -0.50389 0.00000 0.00000 0.00000 -0.50389 0.00000 0.00000 -0.50389 0.00000 0.00000 0.00000 1.00779 0.00000 0.00000 1.00779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30895 *10**21 V / m**2 V20 TOT/SRF= -0.26755 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15447 0.00000 0.00000 0.15447 0.00000 0.00000 0.00000 0.15447 0.00000 0.00000 0.15447 0.00000 0.00000 0.00000 -0.30895 0.00000 0.00000 -0.30895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.663 0.000 0.000 574.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117093E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117093E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043785E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862145E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862145E-03 :DEN : DENSITY INTEGRALS = -12241.302892 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77987 -0.77987 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51991 -0.77987 -0.74005 v5,v5c,v5x -1.51991 -0.77987 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07953 -0.76242 v5,v5c,v5x -1.84196 -1.07953 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846616 -3.3846616 -3.3796587 -3.3796587 -3.3763251 :EIG00006: -3.3752430 -2.0033156 -2.0033003 -2.0033003 -2.0032903 :EIG00011: -2.0032903 -2.0032530 -2.0024228 -2.0023611 -2.0022958 :EIG00016: -2.0022137 -1.4609901 -0.4018900 -0.3579435 -0.3579435 :EIG00021: -0.3150367 -0.1766470 0.1965471 0.2982478 0.3117363 :EIG00026: 0.3117363 0.3519566 0.3781586 0.3781586 0.4543362 :EIG00031: 0.4583533 0.4971786 0.5176133 0.5176133 0.5410816 :EIG00036: 0.6198517 0.7191524 0.7257823 0.7257823 0.7897446 :EIG00041: 0.8521864 0.8796697 0.9022671 0.9595769 0.9595769 :EIG00046: 0.9782372 1.1288516 1.1330174 1.1330174 1.1675065 :EIG00051: 1.1894847 1.1950596 1.1958827 1.1958827 1.2329320 :EIG00056: 1.2329320 1.2870474 1.4078186 1.4078186 1.4771672 :EIG00061: 1.5350535 1.5642180 1.5783691 1.5903849 1.5903849 :EIG00066: 1.6492311 1.8969173 1.9007218 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303466 0.344927 2.00000000 :BAN00027: 27 0.318773 0.361861 2.00000000 :BAN00028: 28 0.335087 0.394369 2.00000000 :BAN00029: 29 0.367877 0.420270 2.00000000 :BAN00030: 30 0.402622 0.457585 2.00000000 :BAN00031: 31 0.411993 0.497274 2.00000000 :BAN00032: 32 0.425961 0.502793 2.00000000 :BAN00033: 33 0.449907 0.531580 1.94041948 :BAN00034: 34 0.462467 0.532328 1.86439726 :BAN00035: 35 0.479391 0.606019 0.12719737 :BAN00036: 36 0.486248 0.632985 0.06798588 :BAN00037: 37 0.561395 0.719152 0.00000000 :BAN00038: 38 0.568733 0.725782 0.00000000 :BAN00039: 39 0.688424 0.842981 0.00000000 :BAN00040: 40 0.754776 0.907253 0.00000000 :BAN00041: 41 0.839219 0.960714 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0248 1.6594 3.2964 0.0000 0.0390 0.0461 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1993 0.3784 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204713 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033921 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1744 0.0268 2.1247 4.3083 0.0000 1.2772 1.2628 1.1801 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0981 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.064969 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803699 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5727 0.3162 0.0572 0.4212 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.318388 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.425761786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1927130835 = 26.182298591 sum_i Sigma_oo(i)*n(i)/2= 81.9719142994 *n/2= 82.0014674768 :EORB -0.706873919836 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326133110 Ry :2S 001: 2S -431.308916904 Ry :2PP001: 2P* -406.201551891 Ry :2P 001: 2P -378.143630852 Ry :3S 001: 3S -90.233299350 Ry :3PP001: 3P* -79.700445890 Ry :3P 001: 3P -74.277017384 Ry :3DD001: 3D* -55.807622735 Ry :3D 001: 3D -54.651615422 Ry :4S 001: 4S -16.878572444 Ry :4PP001: 4P* -13.050480908 Ry :4P 001: 4P -11.920325441 Ry :4DD001: 4D* -5.670586378 Ry :4D 001: 4D -5.478519968 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280451121 Ry :2S 002: 2S -59.205070419 Ry :2PP002: 2P* -50.907240043 Ry :2P 002: 2P -49.989820889 Ry :3S 002: 3S -5.873782311 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.327 0.000 0.000 -453.327 :1S 003: 1S -860.107154402 Ry :2S 003: 2S -108.239811889 Ry :2PP003: 2P* -96.596341371 Ry :2P 003: 2P -93.909059737 Ry :3S 003: 3S -12.997009125 Ry :3PP003: 3P* -9.085980789 Ry :3P 003: 3P -8.716939751 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.918635 0.000000 485343.552644 485746.471279 :RTO002: 2 6.068352 0.000000 15302.947571 15309.015923 :RTO003: 3 40.992240 0.000000 36570.167376 36611.159616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2518547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704619 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0330353 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697574 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002760 :DIS : CHARGE DISTANCE ( 0.0013876 for atom 2 spin 1) 0.0007795 :BIG check (qbig,qrms,qtot) 0.463D-03 0.658D-03 0.779D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0001824 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0004382 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.9822 Expected 0.0045 Next 0.0048 All 0.9823 :INFO : Bounds 0.908D-01 0.200D+00 0.210D+02 0.908D-01 :DIRM : MEMORY 8/8 RESCALE 3.753 RED 0.982 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.908D-01 0.476D-02 :DIRP : |BROYD|= 0.945D-05 |PRATT|= 0.327D-03 ANGLE= 148.3 DEGREES :DIRB : |BROYD|= 0.434D-04 |PRATT|= 0.185D-02 ANGLE= 136.7 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2550944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697570 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349851 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989801 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.336 0.000 0.000 121.336 partial forces TOTAL FORCE 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 0.000 121.336 partial forces TOTAL FORCE WITH 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 121.336000000 partial forces ------- Ba122.scf0 -------- --------- :ITE863:863. 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 = 0.17793E+00 :EFG001: EFG = -8.30803 *10**21 V / m**2 V20 TOT/SRF= -7.19496 -0.04189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15401 0.00000 0.00000 4.15401 0.00000 0.00000 0.00000 4.15401 0.00000 0.00000 4.15401 0.00000 0.00000 0.00000 -8.30803 0.00000 0.00000 -8.30803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51054E+00 :EFG002: EFG = 1.00779 *10**21 V / m**2 V20 TOT/SRF= 0.87277 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50390 0.00000 0.00000 -0.50390 0.00000 0.00000 0.00000 -0.50390 0.00000 0.00000 -0.50390 0.00000 0.00000 0.00000 1.00779 0.00000 0.00000 1.00779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30888 *10**21 V / m**2 V20 TOT/SRF= -0.26750 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15444 0.00000 0.00000 0.15444 0.00000 0.00000 0.00000 0.15444 0.00000 0.00000 0.15444 0.00000 0.00000 0.00000 -0.30888 0.00000 0.00000 -0.30888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.650 0.000 0.000 574.650 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117098E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117098E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043783E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862153E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862153E-03 :DEN : DENSITY INTEGRALS = -12241.302906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77987 -0.77987 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51992 -0.77987 -0.74004 v5,v5c,v5x -1.51992 -0.77987 -0.74004 :VZERY:v0,v0c,v0x -1.84196 -1.07953 -0.76242 v5,v5c,v5x -1.84196 -1.07953 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846610 -3.3846610 -3.3796580 -3.3796580 -3.3763243 :EIG00006: -3.3752423 -2.0033148 -2.0032995 -2.0032995 -2.0032895 :EIG00011: -2.0032895 -2.0032522 -2.0024220 -2.0023603 -2.0022950 :EIG00016: -2.0022129 -1.4609911 -0.4018906 -0.3579445 -0.3579445 :EIG00021: -0.3150362 -0.1766466 0.1965473 0.2982484 0.3117369 :EIG00026: 0.3117369 0.3519573 0.3781591 0.3781591 0.4543367 :EIG00031: 0.4583540 0.4971794 0.5176139 0.5176139 0.5410823 :EIG00036: 0.6198511 0.7191527 0.7257826 0.7257826 0.7897447 :EIG00041: 0.8521861 0.8796700 0.9022676 0.9595766 0.9595766 :EIG00046: 0.9782364 1.1288517 1.1330165 1.1330165 1.1675056 :EIG00051: 1.1894841 1.1950588 1.1958820 1.1958820 1.2329322 :EIG00056: 1.2329322 1.2870473 1.4078184 1.4078184 1.4771675 :EIG00061: 1.5350534 1.5642180 1.5783695 1.5903845 1.5903845 :EIG00066: 1.6492308 1.8969174 1.9007219 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303467 0.344927 2.00000000 :BAN00027: 27 0.318774 0.361862 2.00000000 :BAN00028: 28 0.335088 0.394369 2.00000000 :BAN00029: 29 0.367878 0.420271 2.00000000 :BAN00030: 30 0.402623 0.457586 2.00000000 :BAN00031: 31 0.411994 0.497275 2.00000000 :BAN00032: 32 0.425961 0.502793 2.00000000 :BAN00033: 33 0.449908 0.531581 1.94041888 :BAN00034: 34 0.462468 0.532329 1.86439707 :BAN00035: 35 0.479392 0.606019 0.12719777 :BAN00036: 36 0.486248 0.632985 0.06798628 :BAN00037: 37 0.561395 0.719153 0.00000000 :BAN00038: 38 0.568734 0.725783 0.00000000 :BAN00039: 39 0.688424 0.842981 0.00000000 :BAN00040: 40 0.754776 0.907252 0.00000000 :BAN00041: 41 0.839219 0.960714 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00841 :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 = 0.60091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0248 1.6594 3.2964 0.0000 0.0390 0.0461 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1993 0.3784 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204724 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033916 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1744 0.0268 2.1247 4.3083 0.0000 1.2772 1.2628 1.1801 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0981 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.065017 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803699 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5727 0.3162 0.0572 0.4212 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.318380 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.425729255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1927130835 = 26.182298591 sum_i Sigma_oo(i)*n(i)/2= 81.9719142994 *n/2= 82.0014674768 :EORB -0.706873919836 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326134769 Ry :2S 001: 2S -431.308918476 Ry :2PP001: 2P* -406.201553482 Ry :2P 001: 2P -378.143632437 Ry :3S 001: 3S -90.233300748 Ry :3PP001: 3P* -79.700447296 Ry :3P 001: 3P -74.277018782 Ry :3DD001: 3D* -55.807624156 Ry :3D 001: 3D -54.651616840 Ry :4S 001: 4S -16.878573642 Ry :4PP001: 4P* -13.050482098 Ry :4P 001: 4P -11.920326621 Ry :4DD001: 4D* -5.670587537 Ry :4D 001: 4D -5.478521124 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280450855 Ry :2S 002: 2S -59.205069994 Ry :2PP002: 2P* -50.907239641 Ry :2P 002: 2P -49.989820485 Ry :3S 002: 3S -5.873781618 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.320 0.000 0.000 -453.320 :1S 003: 1S -860.107153214 Ry :2S 003: 2S -108.239810807 Ry :2PP003: 2P* -96.596340270 Ry :2P 003: 2P -93.909058639 Ry :3S 003: 3S -12.997008293 Ry :3PP003: 3P* -9.085979961 Ry :3P 003: 3P -8.716938928 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.918698 0.000000 485343.552690 485746.471387 :RTO002: 2 6.068347 0.000000 15302.947579 15309.015927 :RTO003: 3 40.992228 0.000000 36570.167363 36611.159591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2518622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0330303 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028904 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2550944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697570 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349851 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005723 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013915 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002758 :DIS : CHARGE DISTANCE ( 0.0013915 for atom 2 spin 1) 0.0007814 :BIG check (qbig,qrms,qtot) 0.464D-03 0.660D-03 0.781D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0001829 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0004394 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 1.0027 Expected 0.0048 Next 0.0031 All 1.0027 :INFO : Bounds 0.906D-01 0.200D+00 0.328D+02 0.906D-01 :DIRM : MEMORY 8/8 RESCALE 3.799 RED 1.003 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.906D-01 0.305D-02 :DIRP : |BROYD|= 0.602D-04 |PRATT|= 0.331D-03 ANGLE= 31.6 DEGREES :DIRB : |BROYD|= 0.275D-03 |PRATT|= 0.185D-02 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349814 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989799 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.330 0.000 0.000 121.330 partial forces TOTAL FORCE 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 0.000 121.330 partial forces TOTAL FORCE WITH 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 121.330000000 partial forces ------- Ba122.scf0 -------- --------- :ITE864:864. 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 = 0.17794E+00 :EFG001: EFG = -8.30658 *10**21 V / m**2 V20 TOT/SRF= -7.19371 -0.04188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15329 0.00000 0.00000 4.15329 0.00000 0.00000 0.00000 4.15329 0.00000 0.00000 4.15329 0.00000 0.00000 0.00000 -8.30658 0.00000 0.00000 -8.30658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51054E+00 :EFG002: EFG = 1.00743 *10**21 V / m**2 V20 TOT/SRF= 0.87246 -0.03001 V22 TOT/SRF= 0.00000 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 1.00743 0.00000 0.00000 1.00743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30906 *10**21 V / m**2 V20 TOT/SRF= -0.26765 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15453 0.00000 0.00000 0.15453 0.00000 0.00000 0.00000 0.15453 0.00000 0.00000 0.15453 0.00000 0.00000 0.00000 -0.30906 0.00000 0.00000 -0.30906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.679 0.000 0.000 574.679 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117060E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117060E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043826E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862206E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862206E-03 :DEN : DENSITY INTEGRALS = -12241.302894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77987 -0.77987 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51991 -0.77987 -0.74005 v5,v5c,v5x -1.51991 -0.77987 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07953 -0.76242 v5,v5c,v5x -1.84196 -1.07953 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846649 -3.3846649 -3.3796620 -3.3796620 -3.3763281 :EIG00006: -3.3752461 -2.0033178 -2.0033025 -2.0033025 -2.0032926 :EIG00011: -2.0032926 -2.0032551 -2.0024249 -2.0023634 -2.0022980 :EIG00016: -2.0022160 -1.4609863 -0.4018877 -0.3579395 -0.3579395 :EIG00021: -0.3150386 -0.1766481 0.1965460 0.2982452 0.3117338 :EIG00026: 0.3117338 0.3519530 0.3781565 0.3781565 0.4543343 :EIG00031: 0.4583503 0.4971751 0.5176109 0.5176109 0.5410781 :EIG00036: 0.6198544 0.7191513 0.7257814 0.7257814 0.7897443 :EIG00041: 0.8521877 0.8796686 0.9022652 0.9595778 0.9595778 :EIG00046: 0.9782407 1.1288513 1.1330209 1.1330209 1.1675102 :EIG00051: 1.1894870 1.1950628 1.1958855 1.1958855 1.2329314 :EIG00056: 1.2329314 1.2870478 1.4078192 1.4078192 1.4771663 :EIG00061: 1.5350537 1.5642181 1.5783675 1.5903862 1.5903862 :EIG00066: 1.6492324 1.8969173 1.9007211 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303464 0.344926 2.00000000 :BAN00027: 27 0.318771 0.361859 2.00000000 :BAN00028: 28 0.335085 0.394366 2.00000000 :BAN00029: 29 0.367875 0.420267 2.00000000 :BAN00030: 30 0.402620 0.457582 2.00000000 :BAN00031: 31 0.411990 0.497270 2.00000000 :BAN00032: 32 0.425958 0.502793 2.00000000 :BAN00033: 33 0.449904 0.531578 1.94042251 :BAN00034: 34 0.462464 0.532326 1.86439751 :BAN00035: 35 0.479388 0.606019 0.12719549 :BAN00036: 36 0.486245 0.632984 0.06798449 :BAN00037: 37 0.561392 0.719151 0.00000000 :BAN00038: 38 0.568730 0.725781 0.00000000 :BAN00039: 39 0.688426 0.842981 0.00000000 :BAN00040: 40 0.754777 0.907255 0.00000000 :BAN00041: 41 0.839221 0.960715 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0248 1.6594 3.2964 0.0000 0.0390 0.0461 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1993 0.3784 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204678 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033945 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1744 0.0268 2.1247 4.3083 0.0000 1.2772 1.2628 1.1801 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0982 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.064964 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803696 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5727 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.318456 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.425880430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1927130835 = 26.182298591 sum_i Sigma_oo(i)*n(i)/2= 81.9719142994 *n/2= 82.0014674768 :EORB -0.706873919836 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326126563 Ry :2S 001: 2S -431.308910742 Ry :2PP001: 2P* -406.201545642 Ry :2P 001: 2P -378.143624633 Ry :3S 001: 3S -90.233293998 Ry :3PP001: 3P* -79.700440499 Ry :3P 001: 3P -74.277012033 Ry :3DD001: 3D* -55.807617273 Ry :3D 001: 3D -54.651609974 Ry :4S 001: 4S -16.878567941 Ry :4PP001: 4P* -13.050476432 Ry :4P 001: 4P -11.920321004 Ry :4DD001: 4D* -5.670582012 Ry :4D 001: 4D -5.478515615 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280451236 Ry :2S 002: 2S -59.205071715 Ry :2PP002: 2P* -50.907241177 Ry :2P 002: 2P -49.989822037 Ry :3S 002: 3S -5.873785441 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.332 0.000 0.000 -453.332 :1S 003: 1S -860.107157377 Ry :2S 003: 2S -108.239814605 Ry :2PP003: 2P* -96.596344129 Ry :2P 003: 2P -93.909062489 Ry :3S 003: 3S -12.997011404 Ry :3PP003: 3P* -9.085983059 Ry :3P 003: 3P -8.716942011 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.918410 0.000000 485343.552449 485746.470859 :RTO002: 2 6.068374 0.000000 15302.947512 15309.015886 :RTO003: 3 40.992273 0.000000 36570.167440 36611.159713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2518216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0330593 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349814 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013686 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002748 :DIS : CHARGE DISTANCE ( 0.0013686 for atom 2 spin 1) 0.0007696 :BIG check (qbig,qrms,qtot) 0.456D-03 0.649D-03 0.770D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0001798 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0004319 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 0.9829 Expected 0.0031 Next 0.0047 All 0.9829 :INFO : Bounds 0.922D-01 0.200D+00 0.212D+02 0.922D-01 :DIRM : MEMORY 8/8 RESCALE 3.864 RED 0.983 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.922D-01 0.471D-02 :DIRP : |BROYD|= 0.738D-04 |PRATT|= 0.336D-03 ANGLE= 29.1 DEGREES :DIRB : |BROYD|= 0.334D-03 |PRATT|= 0.185D-02 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697578 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349764 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989806 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.347 0.000 0.000 121.347 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 0.000 121.347 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 121.347000000 partial forces ------- Ba122.scf0 -------- --------- :ITE865:865. 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 = 0.17794E+00 :EFG001: EFG = -8.30482 *10**21 V / m**2 V20 TOT/SRF= -7.19219 -0.04188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15241 0.00000 0.00000 4.15241 0.00000 0.00000 0.00000 4.15241 0.00000 0.00000 4.15241 0.00000 0.00000 0.00000 -8.30482 0.00000 0.00000 -8.30482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51053E+00 :EFG002: EFG = 1.00679 *10**21 V / m**2 V20 TOT/SRF= 0.87191 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50340 0.00000 0.00000 -0.50340 0.00000 0.00000 0.00000 -0.50340 0.00000 0.00000 -0.50340 0.00000 0.00000 0.00000 1.00679 0.00000 0.00000 1.00679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30924 *10**21 V / m**2 V20 TOT/SRF= -0.26781 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15462 0.00000 0.00000 0.15462 0.00000 0.00000 0.00000 0.15462 0.00000 0.00000 0.15462 0.00000 0.00000 0.00000 -0.30924 0.00000 0.00000 -0.30924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.690 0.000 0.000 574.690 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117026E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117026E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043872E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043872E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862259E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862259E-03 :DEN : DENSITY INTEGRALS = -12241.302900 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77986 -0.77986 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51991 -0.77986 -0.74005 v5,v5c,v5x -1.51991 -0.77986 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846696 -3.3846696 -3.3796667 -3.3796667 -3.3763324 :EIG00006: -3.3752504 -2.0033183 -2.0033031 -2.0033031 -2.0032931 :EIG00011: -2.0032931 -2.0032556 -2.0024254 -2.0023640 -2.0022985 :EIG00016: -2.0022166 -1.4609826 -0.4018854 -0.3579354 -0.3579354 :EIG00021: -0.3150402 -0.1766489 0.1965449 0.2982420 0.3117309 :EIG00026: 0.3117309 0.3519483 0.3781543 0.3781543 0.4543316 :EIG00031: 0.4583463 0.4971702 0.5176078 0.5176078 0.5410733 :EIG00036: 0.6198572 0.7191502 0.7257803 0.7257803 0.7897441 :EIG00041: 0.8521889 0.8796671 0.9022628 0.9595788 0.9595788 :EIG00046: 0.9782444 1.1288510 1.1330244 1.1330244 1.1675137 :EIG00051: 1.1894890 1.1950658 1.1958881 1.1958881 1.2329308 :EIG00056: 1.2329308 1.2870484 1.4078197 1.4078197 1.4771653 :EIG00061: 1.5350538 1.5642182 1.5783658 1.5903874 1.5903874 :EIG00066: 1.6492334 1.8969174 1.9007203 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303461 0.344925 2.00000000 :BAN00027: 27 0.318768 0.361857 2.00000000 :BAN00028: 28 0.335082 0.394362 2.00000000 :BAN00029: 29 0.367872 0.420262 2.00000000 :BAN00030: 30 0.402616 0.457578 2.00000000 :BAN00031: 31 0.411987 0.497265 2.00000000 :BAN00032: 32 0.425955 0.502792 2.00000000 :BAN00033: 33 0.449900 0.531575 1.94042659 :BAN00034: 34 0.462460 0.532323 1.86439749 :BAN00035: 35 0.479384 0.606018 0.12719341 :BAN00036: 36 0.486242 0.632984 0.06798251 :BAN00037: 37 0.561387 0.719150 0.00000000 :BAN00038: 38 0.568726 0.725780 0.00000000 :BAN00039: 39 0.688428 0.842981 0.00000000 :BAN00040: 40 0.754779 0.907257 0.00000000 :BAN00041: 41 0.839223 0.960717 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0248 1.6594 3.2964 0.0000 0.0390 0.0461 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1993 0.3784 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204628 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1745 0.0268 2.1247 4.3083 0.0000 1.2772 1.2628 1.1801 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0982 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.065026 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803690 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5727 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.318515 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.425996726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1927130835 = 26.182298591 sum_i Sigma_oo(i)*n(i)/2= 81.9719142994 *n/2= 82.0014674768 :EORB -0.706873919836 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326121105 Ry :2S 001: 2S -431.308905576 Ry :2PP001: 2P* -406.201540406 Ry :2P 001: 2P -378.143619421 Ry :3S 001: 3S -90.233289482 Ry :3PP001: 3P* -79.700435953 Ry :3P 001: 3P -74.277007517 Ry :3DD001: 3D* -55.807612669 Ry :3D 001: 3D -54.651605381 Ry :4S 001: 4S -16.878564030 Ry :4PP001: 4P* -13.050472536 Ry :4P 001: 4P -11.920317131 Ry :4DD001: 4D* -5.670578175 Ry :4D 001: 4D -5.478511783 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280453331 Ry :2S 002: 2S -59.205074824 Ry :2PP002: 2P* -50.907244150 Ry :2P 002: 2P -49.989825022 Ry :3S 002: 3S -5.873789986 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.336 0.000 0.000 -453.336 :1S 003: 1S -860.107157676 Ry :2S 003: 2S -108.239814920 Ry :2PP003: 2P* -96.596344436 Ry :2P 003: 2P -93.909062799 Ry :3S 003: 3S -12.997011943 Ry :3PP003: 3P* -9.085983601 Ry :3P 003: 3P -8.716942558 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.918205 0.000000 485343.552306 485746.470511 :RTO002: 2 6.068403 0.000000 15302.947451 15309.015854 :RTO003: 3 40.992283 0.000000 36570.167540 36611.159822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2517775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0330937 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028813 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697578 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349764 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005522 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013406 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002685 :DIS : CHARGE DISTANCE ( 0.0013406 for atom 2 spin 1) 0.0007541 :BIG check (qbig,qrms,qtot) 0.447D-03 0.636D-03 0.754D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66622 DISTAN 0.0001760 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0004226 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 0.9787 Expected 0.0047 Next 0.0045 All 0.9785 :INFO : Bounds 0.942D-01 0.200D+00 0.221D+02 0.942D-01 :DIRM : MEMORY 8/8 RESCALE 3.931 RED 0.979 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.942D-01 0.452D-02 :DIRP : |BROYD|= 0.453D-04 |PRATT|= 0.342D-03 ANGLE= 153.9 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.185D-02 ANGLE= 141.3 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697576 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349797 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989814 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.354 0.000 0.000 121.354 partial forces TOTAL FORCE 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 0.000 121.354 partial forces TOTAL FORCE WITH 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 121.354000000 partial forces ------- Ba122.scf0 -------- --------- :ITE866:866. 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 = 0.17794E+00 :EFG001: EFG = -8.30583 *10**21 V / m**2 V20 TOT/SRF= -7.19306 -0.04188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15291 0.00000 0.00000 4.15291 0.00000 0.00000 0.00000 4.15291 0.00000 0.00000 4.15291 0.00000 0.00000 0.00000 -8.30583 0.00000 0.00000 -8.30583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51053E+00 :EFG002: EFG = 1.00690 *10**21 V / m**2 V20 TOT/SRF= 0.87200 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50345 0.00000 0.00000 -0.50345 0.00000 0.00000 0.00000 -0.50345 0.00000 0.00000 -0.50345 0.00000 0.00000 0.00000 1.00690 0.00000 0.00000 1.00690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30899 *10**21 V / m**2 V20 TOT/SRF= -0.26759 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15449 0.00000 0.00000 0.15449 0.00000 0.00000 0.00000 0.15449 0.00000 0.00000 0.15449 0.00000 0.00000 0.00000 -0.30899 0.00000 0.00000 -0.30899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.690 0.000 0.000 574.690 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117085E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043868E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043868E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862242E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862242E-03 :DEN : DENSITY INTEGRALS = -12241.302866 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77986 -0.77986 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51991 -0.77986 -0.74005 v5,v5c,v5x -1.51991 -0.77986 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07953 -0.76242 v5,v5c,v5x -1.84196 -1.07953 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846667 -3.3846667 -3.3796637 -3.3796637 -3.3763296 :EIG00006: -3.3752476 -2.0033180 -2.0033029 -2.0033029 -2.0032929 :EIG00011: -2.0032929 -2.0032554 -2.0024252 -2.0023638 -2.0022982 :EIG00016: -2.0022164 -1.4609851 -0.4018870 -0.3579381 -0.3579381 :EIG00021: -0.3150391 -0.1766484 0.1965457 0.2982441 0.3117328 :EIG00026: 0.3117328 0.3519514 0.3781558 0.3781558 0.4543334 :EIG00031: 0.4583489 0.4971733 0.5176098 0.5176098 0.5410763 :EIG00036: 0.6198554 0.7191509 0.7257810 0.7257810 0.7897442 :EIG00041: 0.8521881 0.8796681 0.9022644 0.9595782 0.9595782 :EIG00046: 0.9782419 1.1288512 1.1330220 1.1330220 1.1675113 :EIG00051: 1.1894876 1.1950638 1.1958863 1.1958863 1.2329312 :EIG00056: 1.2329312 1.2870481 1.4078193 1.4078193 1.4771659 :EIG00061: 1.5350537 1.5642181 1.5783669 1.5903866 1.5903866 :EIG00066: 1.6492327 1.8969174 1.9007209 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303463 0.344926 2.00000000 :BAN00027: 27 0.318770 0.361859 2.00000000 :BAN00028: 28 0.335084 0.394365 2.00000000 :BAN00029: 29 0.367874 0.420265 2.00000000 :BAN00030: 30 0.402618 0.457581 2.00000000 :BAN00031: 31 0.411989 0.497268 2.00000000 :BAN00032: 32 0.425957 0.502792 2.00000000 :BAN00033: 33 0.449903 0.531577 1.94042390 :BAN00034: 34 0.462463 0.532325 1.86439735 :BAN00035: 35 0.479387 0.606018 0.12719486 :BAN00036: 36 0.486244 0.632984 0.06798390 :BAN00037: 37 0.561390 0.719151 0.00000000 :BAN00038: 38 0.568728 0.725781 0.00000000 :BAN00039: 39 0.688427 0.842981 0.00000000 :BAN00040: 40 0.754778 0.907255 0.00000000 :BAN00041: 41 0.839222 0.960716 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00840 :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 = 0.60090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0248 1.6594 3.2964 0.0000 0.0390 0.0461 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1993 0.3784 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204655 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1744 0.0268 2.1247 4.3083 0.0000 1.2772 1.2628 1.1801 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0982 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.065038 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803694 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3578 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5727 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.318478 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.425925250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1927130835 = 26.182298591 sum_i Sigma_oo(i)*n(i)/2= 81.9719142994 *n/2= 82.0014674768 :EORB -0.706873919836 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326124416 Ry :2S 001: 2S -431.308908775 Ry :2PP001: 2P* -406.201543632 Ry :2P 001: 2P -378.143622638 Ry :3S 001: 3S -90.233292421 Ry :3PP001: 3P* -79.700438904 Ry :3P 001: 3P -74.277010456 Ry :3DD001: 3D* -55.807615643 Ry :3D 001: 3D -54.651608351 Ry :4S 001: 4S -16.878566710 Ry :4PP001: 4P* -13.050475209 Ry :4P 001: 4P -11.920319793 Ry :4DD001: 4D* -5.670580819 Ry :4D 001: 4D -5.478514424 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280453091 Ry :2S 002: 2S -59.205073523 Ry :2PP002: 2P* -50.907242998 Ry :2P 002: 2P -49.989823857 Ry :3S 002: 3S -5.873787120 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.341 0.000 0.000 -453.341 :1S 003: 1S -860.107157826 Ry :2S 003: 2S -108.239815019 Ry :2PP003: 2P* -96.596344548 Ry :2P 003: 2P -93.909062909 Ry :3S 003: 3S -12.997011736 Ry :3PP003: 3P* -9.085983390 Ry :3P 003: 3P -8.716942339 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.918350 0.000000 485343.552366 485746.470716 :RTO002: 2 6.068384 0.000000 15302.947490 15309.015874 :RTO003: 3 40.992276 0.000000 36570.167550 36611.159826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2518055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0330717 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551092 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697576 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349797 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002723 :DIS : CHARGE DISTANCE ( 0.0013587 for atom 2 spin 1) 0.0007641 :BIG check (qbig,qrms,qtot) 0.453D-03 0.644D-03 0.764D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66622 DISTAN 0.0001784 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0004285 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 1.0137 Expected 0.0045 Next 0.0041 All 1.0138 :INFO : Bounds 0.929D-01 0.200D+00 0.246D+02 0.929D-01 :DIRM : MEMORY 8/8 RESCALE 4.015 RED 1.014 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.929D-01 0.406D-02 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.350D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.185D-02 ANGLE= 38.4 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349632 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025856 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989809 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.349 0.000 0.000 121.349 partial forces TOTAL FORCE 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 0.000 121.349 partial forces TOTAL FORCE WITH 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 121.349000000 partial forces ------- Ba122.scf0 -------- --------- :ITE867:867. 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 = 0.17795E+00 :EFG001: EFG = -8.30177 *10**21 V / m**2 V20 TOT/SRF= -7.18955 -0.04186 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15089 0.00000 0.00000 4.15089 0.00000 0.00000 0.00000 4.15089 0.00000 0.00000 4.15089 0.00000 0.00000 0.00000 -8.30177 0.00000 0.00000 -8.30177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51052E+00 :EFG002: EFG = 1.00762 *10**21 V / m**2 V20 TOT/SRF= 0.87262 -0.03003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50381 0.00000 0.00000 -0.50381 0.00000 0.00000 0.00000 -0.50381 0.00000 0.00000 -0.50381 0.00000 0.00000 0.00000 1.00762 0.00000 0.00000 1.00762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.31100 *10**21 V / m**2 V20 TOT/SRF= -0.26934 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15550 0.00000 0.00000 0.15550 0.00000 0.00000 0.00000 0.15550 0.00000 0.00000 0.15550 0.00000 0.00000 0.00000 -0.31100 0.00000 0.00000 -0.31100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.715 0.000 0.000 574.715 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116648E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116648E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043753E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862135E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862135E-03 :DEN : DENSITY INTEGRALS = -12241.303047 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77985 -0.77985 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51990 -0.77985 -0.74005 v5,v5c,v5x -1.51990 -0.77985 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846815 -3.3846815 -3.3796785 -3.3796785 -3.3763441 :EIG00006: -3.3752621 -2.0033211 -2.0033058 -2.0033058 -2.0032958 :EIG00011: -2.0032958 -2.0032585 -2.0024282 -2.0023666 -2.0023013 :EIG00016: -2.0022191 -1.4609705 -0.4018777 -0.3579228 -0.3579228 :EIG00021: -0.3150455 -0.1766517 0.1965415 0.2982331 0.3117225 :EIG00026: 0.3117225 0.3519355 0.3781475 0.3781475 0.4543244 :EIG00031: 0.4583355 0.4971576 0.5175993 0.5175993 0.5410610 :EIG00036: 0.6198654 0.7191470 0.7257772 0.7257772 0.7897430 :EIG00041: 0.8521926 0.8796629 0.9022561 0.9595817 0.9595817 :EIG00046: 0.9782555 1.1288498 1.1330354 1.1330354 1.1675251 :EIG00051: 1.1894959 1.1950759 1.1958969 1.1958969 1.2329288 :EIG00056: 1.2329288 1.2870498 1.4078217 1.4078217 1.4771626 :EIG00061: 1.5350541 1.5642186 1.5783606 1.5903915 1.5903915 :EIG00066: 1.6492371 1.8969164 1.9007175 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303453 0.344922 2.00000000 :BAN00027: 27 0.318760 0.361851 2.00000000 :BAN00028: 28 0.335073 0.394352 2.00000000 :BAN00029: 29 0.367865 0.420250 2.00000000 :BAN00030: 30 0.402606 0.457567 2.00000000 :BAN00031: 31 0.411976 0.497253 2.00000000 :BAN00032: 32 0.425947 0.502792 2.00000000 :BAN00033: 33 0.449888 0.531566 1.94043759 :BAN00034: 34 0.462450 0.532314 1.86439837 :BAN00035: 35 0.479373 0.606017 0.12718733 :BAN00036: 36 0.486233 0.632983 0.06797671 :BAN00037: 37 0.561376 0.719147 0.00000000 :BAN00038: 38 0.568714 0.725777 0.00000000 :BAN00039: 39 0.688434 0.842981 0.00000000 :BAN00040: 40 0.754783 0.907263 0.00000000 :BAN00041: 41 0.839229 0.960721 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60089 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0248 1.6594 3.2964 0.0000 0.0390 0.0461 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1993 0.3784 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204515 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1745 0.0268 2.1247 4.3083 0.0000 1.2772 1.2629 1.1801 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3153 6.0983 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.064803 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803675 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5727 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.318624 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.426323015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1927130835 = 26.182298591 sum_i Sigma_oo(i)*n(i)/2= 81.9719142994 *n/2= 82.0014674768 :EORB -0.706873919836 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326107015 Ry :2S 001: 2S -431.308891545 Ry :2PP001: 2P* -406.201526357 Ry :2P 001: 2P -378.143605378 Ry :3S 001: 3S -90.233275718 Ry :3PP001: 3P* -79.700422175 Ry :3P 001: 3P -74.276993756 Ry :3DD001: 3D* -55.807598864 Ry :3D 001: 3D -54.651591581 Ry :4S 001: 4S -16.878550754 Ry :4PP001: 4P* -13.050459290 Ry :4P 001: 4P -11.920303919 Ry :4DD001: 4D* -5.670565044 Ry :4D 001: 4D -5.478498665 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280451867 Ry :2S 002: 2S -59.205078374 Ry :2PP002: 2P* -50.907246967 Ry :2P 002: 2P -49.989827907 Ry :3S 002: 3S -5.873801631 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.326 0.000 0.000 -453.326 :1S 003: 1S -860.107159763 Ry :2S 003: 2S -108.239816981 Ry :2PP003: 2P* -96.596346490 Ry :2P 003: 2P -93.909064853 Ry :3S 003: 3S -12.997014587 Ry :3PP003: 3P* -9.085986258 Ry :3P 003: 3P -8.716945230 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917458 0.000000 485343.552211 485746.469669 :RTO002: 2 6.068481 0.000000 15302.947317 15309.015799 :RTO003: 3 40.992340 0.000000 36570.167253 36611.159593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2516625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0331826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349632 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025856 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012672 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002568 :DIS : CHARGE DISTANCE ( 0.0012672 for atom 2 spin 1) 0.0007139 :BIG check (qbig,qrms,qtot) 0.422D-03 0.601D-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 15.66621 DISTAN 0.0001666 :CHARG: CLM CHARGE TOTAL 6.83096 DISTAN 0.0003998 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 0.9335 Expected 0.0041 Next 0.0089 All 0.9332 :INFO : Bounds 0.995D-01 0.200D+00 0.112D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 4.163 RED 0.933 PRED 0.004 NEXT 0.009 :INFO : DMIXM and Projections 0.995D-01 0.892D-02 :DIRP : |BROYD|= 0.433D-03 |PRATT|= 0.363D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.185D-02 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697715 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349326 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025833 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989835 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.389 0.000 0.000 121.389 partial forces TOTAL FORCE 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 0.000 121.389 partial forces TOTAL FORCE WITH 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 121.389000000 partial forces ------- Ba122.scf0 -------- --------- :ITE868:868. 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 = 0.17798E+00 :EFG001: EFG = -8.29418 *10**21 V / m**2 V20 TOT/SRF= -7.18297 -0.04183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14709 0.00000 0.00000 4.14709 0.00000 0.00000 0.00000 4.14709 0.00000 0.00000 4.14709 0.00000 0.00000 0.00000 -8.29418 0.00000 0.00000 -8.29418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.00836 *10**21 V / m**2 V20 TOT/SRF= 0.87326 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50418 0.00000 0.00000 -0.50418 0.00000 0.00000 0.00000 -0.50418 0.00000 0.00000 -0.50418 0.00000 0.00000 0.00000 1.00836 0.00000 0.00000 1.00836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.31452 *10**21 V / m**2 V20 TOT/SRF= -0.27238 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15726 0.00000 0.00000 0.15726 0.00000 0.00000 0.00000 0.15726 0.00000 0.00000 0.15726 0.00000 0.00000 0.00000 -0.31452 0.00000 0.00000 -0.31452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.782 0.000 0.000 574.782 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115888E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043587E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861945E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861945E-03 :DEN : DENSITY INTEGRALS = -12241.303281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77981 -0.77981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51987 -0.77981 -0.74005 v5,v5c,v5x -1.51987 -0.77981 -0.74005 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847094 -3.3847094 -3.3797065 -3.3797065 -3.3763711 :EIG00006: -3.3752891 -2.0033272 -2.0033115 -2.0033115 -2.0033016 :EIG00011: -2.0033016 -2.0032645 -2.0024343 -2.0023722 -2.0023074 :EIG00016: -2.0022248 -1.4609435 -0.4018607 -0.3578944 -0.3578944 :EIG00021: -0.3150574 -0.1766578 0.1965339 0.2982128 0.3117032 :EIG00026: 0.3117032 0.3519061 0.3781321 0.3781321 0.4543078 :EIG00031: 0.4583106 0.4971281 0.5175795 0.5175795 0.5410321 :EIG00036: 0.6198840 0.7191398 0.7257702 0.7257702 0.7897408 :EIG00041: 0.8522011 0.8796534 0.9022406 0.9595884 0.9595884 :EIG00046: 0.9782807 1.1288470 1.1330602 1.1330602 1.1675507 :EIG00051: 1.1895113 1.1950984 1.1959163 1.1959163 1.2329243 :EIG00056: 1.2329243 1.2870531 1.4078260 1.4078260 1.4771564 :EIG00061: 1.5350549 1.5642195 1.5783490 1.5904007 1.5904007 :EIG00066: 1.6492450 1.8969145 1.9007113 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303434 0.344914 2.00000000 :BAN00027: 27 0.318741 0.361836 2.00000000 :BAN00028: 28 0.335052 0.394330 2.00000000 :BAN00029: 29 0.367849 0.420223 2.00000000 :BAN00030: 30 0.402584 0.457542 2.00000000 :BAN00031: 31 0.411952 0.497223 2.00000000 :BAN00032: 32 0.425928 0.502791 2.00000000 :BAN00033: 33 0.449860 0.531545 1.94046290 :BAN00034: 34 0.462425 0.532294 1.86439985 :BAN00035: 35 0.479347 0.606013 0.12717365 :BAN00036: 36 0.486211 0.632980 0.06796360 :BAN00037: 37 0.561351 0.719140 0.00000000 :BAN00038: 38 0.568689 0.725770 0.00000000 :BAN00039: 39 0.688448 0.842981 0.00000000 :BAN00040: 40 0.754793 0.907276 0.00000000 :BAN00041: 41 0.839241 0.960729 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60087 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0258 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1992 0.3784 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204243 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034276 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1747 0.0268 2.1247 4.3083 0.0000 1.2773 1.2629 1.1801 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3153 6.0985 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.064500 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803640 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590310.0168 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5726 0.3162 0.0572 0.4211 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.318881 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.427075304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1927130835 = 26.182298591 sum_i Sigma_oo(i)*n(i)/2= 81.9719142994 *n/2= 82.0014674768 :EORB -0.706873919836 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326074749 Ry :2S 001: 2S -431.308859642 Ry :2PP001: 2P* -406.201494360 Ry :2P 001: 2P -378.143573413 Ry :3S 001: 3S -90.233244887 Ry :3PP001: 3P* -79.700391293 Ry :3P 001: 3P -74.276962930 Ry :3DD001: 3D* -55.807567878 Ry :3D 001: 3D -54.651560615 Ry :4S 001: 4S -16.878521354 Ry :4PP001: 4P* -13.050429957 Ry :4P 001: 4P -11.920274669 Ry :4DD001: 4D* -5.670535975 Ry :4D 001: 4D -5.478469622 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280453039 Ry :2S 002: 2S -59.205089465 Ry :2PP002: 2P* -50.907256614 Ry :2P 002: 2P -49.989837686 Ry :3S 002: 3S -5.873828920 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.316 0.000 0.000 -453.316 :1S 003: 1S -860.107164548 Ry :2S 003: 2S -108.239821688 Ry :2PP003: 2P* -96.596351188 Ry :2P 003: 2P -93.909069552 Ry :3S 003: 3S -12.997020342 Ry :3PP003: 3P* -9.085992037 Ry :3P 003: 3P -8.716951036 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.915813 0.000000 485343.551912 485746.467725 :RTO002: 2 6.068661 0.000000 15302.947012 15309.015673 :RTO003: 3 40.992457 0.000000 36570.166871 36611.159327 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2513949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333898 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697715 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349326 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025833 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010966 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002270 :DIS : CHARGE DISTANCE ( 0.0010966 for atom 2 spin 1) 0.0006200 :BIG check (qbig,qrms,qtot) 0.366D-03 0.521D-03 0.620D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66619 DISTAN 0.0001445 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003462 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 0.8666 Expected 0.0089 Next 0.0461 All 0.8659 :INFO : Bounds 0.115D+00 0.200D+00 0.217D+01 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.568 RED 0.867 PRED 0.009 NEXT 0.046 :INFO : DMIXM and Projections 0.115D+00 0.461D-01 :DIRP : |BROYD|= 0.305D-02 |PRATT|= 0.399D-03 ANGLE= 23.0 DEGREES :DIRB : |BROYD|= 0.124D-01 |PRATT|= 0.186D-02 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989881 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.466 0.000 0.000 121.466 partial forces TOTAL FORCE 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 0.000 121.466 partial forces TOTAL FORCE WITH 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 121.466000000 partial forces ------- Ba122.scf0 -------- --------- :ITE869:869. 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 = 0.17814E+00 :EFG001: EFG = -8.24471 *10**21 V / m**2 V20 TOT/SRF= -7.14013 -0.04164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12236 0.00000 0.00000 4.12236 0.00000 0.00000 0.00000 4.12236 0.00000 0.00000 4.12236 0.00000 0.00000 0.00000 -8.24471 0.00000 0.00000 -8.24471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.01083 *10**21 V / m**2 V20 TOT/SRF= 0.87541 -0.03027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50542 0.00000 0.00000 -0.50542 0.00000 0.00000 0.00000 -0.50542 0.00000 0.00000 -0.50542 0.00000 0.00000 0.00000 1.01083 0.00000 0.00000 1.01083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33586 *10**21 V / m**2 V20 TOT/SRF= -0.29087 -0.00689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16793 0.00000 0.00000 0.16793 0.00000 0.00000 0.00000 0.16793 0.00000 0.00000 0.16793 0.00000 0.00000 0.00000 -0.33586 0.00000 0.00000 -0.33586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.258 0.000 0.000 575.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111163E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111163E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042793E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861017E-03 :DEN : DENSITY INTEGRALS = -12241.304634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51969 -0.77961 -0.74009 v5,v5c,v5x -1.51969 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76242 v5,v5c,v5x -1.84199 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848875 -3.3848875 -3.3798846 -3.3798846 -3.3765439 :EIG00006: -3.3754619 -2.0033644 -2.0033473 -2.0033473 -2.0033373 :EIG00011: -2.0033373 -2.0033018 -2.0024718 -2.0024074 -2.0023449 :EIG00016: -2.0022600 -1.4607711 -0.4017516 -0.3577129 -0.3577129 :EIG00021: -0.3151321 -0.1766959 0.1964861 0.2980836 0.3115805 :EIG00026: 0.3115805 0.3517183 0.3780341 0.3780341 0.4542011 :EIG00031: 0.4581504 0.4969400 0.5174537 0.5174537 0.5408481 :EIG00036: 0.6200028 0.7190942 0.7257256 0.7257256 0.7897272 :EIG00041: 0.8522553 0.8795921 0.9021420 0.9596312 0.9596312 :EIG00046: 0.9784416 1.1288291 1.1332179 1.1332179 1.1677136 :EIG00051: 1.1896090 1.1952416 1.1960405 1.1960405 1.2328965 :EIG00056: 1.2328965 1.2870747 1.4078534 1.4078534 1.4771170 :EIG00061: 1.5350599 1.5642253 1.5782749 1.5904592 1.5904592 :EIG00066: 1.6492958 1.8969034 1.9006722 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303317 0.344866 2.00000000 :BAN00027: 27 0.318621 0.361742 2.00000000 :BAN00028: 28 0.334920 0.394186 2.00000000 :BAN00029: 29 0.367743 0.420048 2.00000000 :BAN00030: 30 0.402440 0.457380 2.00000000 :BAN00031: 31 0.411796 0.497035 2.00000000 :BAN00032: 32 0.425809 0.502783 2.00000000 :BAN00033: 33 0.449690 0.531416 1.94062464 :BAN00034: 34 0.462270 0.532164 1.86441077 :BAN00035: 35 0.479184 0.605990 0.12708597 :BAN00036: 36 0.486074 0.632962 0.06787862 :BAN00037: 37 0.561187 0.719094 0.00000000 :BAN00038: 38 0.568523 0.725726 0.00000000 :BAN00039: 39 0.688536 0.842983 0.00000000 :BAN00040: 40 0.754858 0.907364 0.00000000 :BAN00041: 41 0.839323 0.960785 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00825 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1989 0.3782 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.202417 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1247 4.3083 0.0000 1.2776 1.2633 1.1802 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: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3152 6.0996 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.062417 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803411 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5724 0.3161 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.320535 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.431846956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1927130835 = 26.182298591 sum_i Sigma_oo(i)*n(i)/2= 81.9719142994 *n/2= 82.0014674768 :EORB -0.706873919836 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325872648 Ry :2S 001: 2S -431.308659365 Ry :2PP001: 2P* -406.201293584 Ry :2P 001: 2P -378.143372805 Ry :3S 001: 3S -90.233050519 Ry :3PP001: 3P* -79.700196641 Ry :3P 001: 3P -74.276768591 Ry :3DD001: 3D* -55.807372648 Ry :3D 001: 3D -54.651365493 Ry :4S 001: 4S -16.878334965 Ry :4PP001: 4P* -13.050243945 Ry :4P 001: 4P -11.920089129 Ry :4DD001: 4D* -5.670351453 Ry :4D 001: 4D -5.478285254 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280468311 Ry :2S 002: 2S -59.205163485 Ry :2PP002: 2P* -50.907322020 Ry :2P 002: 2P -49.989903879 Ry :3S 002: 3S -5.874003207 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.292 0.000 0.000 -453.292 :1S 003: 1S -860.107195332 Ry :2S 003: 2S -108.239851884 Ry :2PP003: 2P* -96.596381370 Ry :2P 003: 2P -93.909099740 Ry :3S 003: 3S -12.997055936 Ry :3PP003: 3P* -9.086027776 Ry :3P 003: 3P -8.716986921 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905396 0.000000 485343.550248 485746.455644 :RTO002: 2 6.069814 0.000000 15302.945037 15309.014851 :RTO003: 3 40.993167 0.000000 36570.165111 36611.158279 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347176 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026029 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000223 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000350 :DIS : CHARGE DISTANCE ( 0.0000350 for atom 3 spin 1) 0.0000277 :BIG check (qbig,qrms,qtot) 0.117D-04 0.200D-04 0.277D-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 15.66610 DISTAN 0.0000159 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000111 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 0.0811 Expected 0.0461 Next 0.9894 All 0.0378 :INFO : Bounds 0.230D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.053 RED 0.081 PRED 0.046 NEXT 0.989 :INFO : DMIXM and Projections 0.101D+00 0.989D+00 :DIRP : |BROYD|= 0.364D-04 |PRATT|= 0.343D-04 ANGLE= 13.2 DEGREES :DIRB : |BROYD|= 0.760D-04 |PRATT|= 0.615D-04 ANGLE= 29.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555544 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698291 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347327 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990183 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.966 0.000 0.000 121.966 partial forces TOTAL FORCE 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 0.000 121.966 partial forces TOTAL FORCE WITH 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 121.966000000 partial forces ------- Ba122.scf0 -------- --------- :ITE870:870. 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 = 0.17814E+00 :EFG001: EFG = -8.24501 *10**21 V / m**2 V20 TOT/SRF= -7.14039 -0.04164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12251 0.00000 0.00000 4.12251 0.00000 0.00000 0.00000 4.12251 0.00000 0.00000 4.12251 0.00000 0.00000 0.00000 -8.24501 0.00000 0.00000 -8.24501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.01007 *10**21 V / m**2 V20 TOT/SRF= 0.87475 -0.03026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50504 0.00000 0.00000 -0.50504 0.00000 0.00000 0.00000 -0.50504 0.00000 0.00000 -0.50504 0.00000 0.00000 0.00000 1.01007 0.00000 0.00000 1.01007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33576 *10**21 V / m**2 V20 TOT/SRF= -0.29078 -0.00689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16788 0.00000 0.00000 0.16788 0.00000 0.00000 0.00000 0.16788 0.00000 0.00000 0.16788 0.00000 0.00000 0.00000 -0.33576 0.00000 0.00000 -0.33576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.279 0.000 0.000 575.279 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111076E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111076E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042819E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042819E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860996E-03 :DEN : DENSITY INTEGRALS = -12241.304514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51969 -0.77961 -0.74009 v5,v5c,v5x -1.51969 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76242 v5,v5c,v5x -1.84199 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848883 -3.3848883 -3.3798854 -3.3798854 -3.3765437 :EIG00006: -3.3754617 -2.0033635 -2.0033464 -2.0033464 -2.0033364 :EIG00011: -2.0033364 -2.0033009 -2.0024709 -2.0024064 -2.0023440 :EIG00016: -2.0022590 -1.4607709 -0.4017512 -0.3577129 -0.3577129 :EIG00021: -0.3151315 -0.1766953 0.1964865 0.2980836 0.3115805 :EIG00026: 0.3115805 0.3517178 0.3780344 0.3780344 0.4542010 :EIG00031: 0.4581502 0.4969393 0.5174537 0.5174537 0.5408474 :EIG00036: 0.6200025 0.7190945 0.7257258 0.7257258 0.7897274 :EIG00041: 0.8522555 0.8795921 0.9021418 0.9596314 0.9596314 :EIG00046: 0.9784416 1.1288289 1.1332178 1.1332178 1.1677136 :EIG00051: 1.1896089 1.1952417 1.1960405 1.1960405 1.2328968 :EIG00056: 1.2328968 1.2870748 1.4078535 1.4078535 1.4771175 :EIG00061: 1.5350599 1.5642255 1.5782750 1.5904592 1.5904592 :EIG00066: 1.6492956 1.8969034 1.9006723 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303317 0.344866 2.00000000 :BAN00027: 27 0.318621 0.361742 2.00000000 :BAN00028: 28 0.334920 0.394186 2.00000000 :BAN00029: 29 0.367743 0.420048 2.00000000 :BAN00030: 30 0.402440 0.457380 2.00000000 :BAN00031: 31 0.411796 0.497034 2.00000000 :BAN00032: 32 0.425809 0.502783 2.00000000 :BAN00033: 33 0.449690 0.531417 1.94062497 :BAN00034: 34 0.462270 0.532164 1.86440966 :BAN00035: 35 0.479184 0.605990 0.12708636 :BAN00036: 36 0.486073 0.632963 0.06787900 :BAN00037: 37 0.561187 0.719095 0.00000000 :BAN00038: 38 0.568523 0.725726 0.00000000 :BAN00039: 39 0.688536 0.842983 0.00000000 :BAN00040: 40 0.754858 0.907364 0.00000000 :BAN00041: 41 0.839323 0.960786 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00825 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1987 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220929 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036540 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1769 0.0268 2.1247 4.3083 0.0000 1.2764 1.2676 1.1805 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: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.1006 0.4391 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.251987 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803374 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5724 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308498 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432372244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2129343839 = 26.1853255297 sum_i Sigma_oo(i)*n(i)/2= 81.9909198833 *n/2= 82.0353000823 :EORB -0.708874744956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325876961 Ry :2S 001: 2S -431.308662960 Ry :2PP001: 2P* -406.201297338 Ry :2P 001: 2P -378.143376505 Ry :3S 001: 3S -90.233052705 Ry :3PP001: 3P* -79.700198895 Ry :3P 001: 3P -74.276770776 Ry :3DD001: 3D* -55.807375022 Ry :3D 001: 3D -54.651367843 Ry :4S 001: 4S -16.878335693 Ry :4PP001: 4P* -13.050244627 Ry :4P 001: 4P -11.920089746 Ry :4DD001: 4D* -5.670351953 Ry :4D 001: 4D -5.478285735 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280473314 Ry :2S 002: 2S -59.205165567 Ry :2PP002: 2P* -50.907324469 Ry :2P 002: 2P -49.989906295 Ry :3S 002: 3S -5.874003678 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.307 0.000 0.000 -453.307 :1S 003: 1S -860.107195535 Ry :2S 003: 2S -108.239852035 Ry :2PP003: 2P* -96.596381556 Ry :2P 003: 2P -93.909099921 Ry :3S 003: 3S -12.997055013 Ry :3PP003: 3P* -9.086026847 Ry :3P 003: 3P -8.716985973 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902950 0.000000 485343.550584 485746.453535 :RTO002: 2 6.069817 0.000000 15302.945073 15309.014889 :RTO003: 3 40.994094 0.000000 36570.165343 36611.159437 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481992 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356542 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555544 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698291 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347327 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007637 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000379 :DIS : CHARGE DISTANCE ( 0.0007637 for atom 2 spin 1) 0.0003690 :BIG check (qbig,qrms,qtot) 0.255D-03 0.350D-03 0.369D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66612 DISTAN 0.0001258 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003045 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 20.2427 Expected 0.9894 Next 0.0419 All 23.2632 :INFO : Bounds 0.505D-01 0.200D+00 0.239D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.055 RED 20.243 PRED 0.989 NEXT 0.042 :INFO : DMIXM and Projections 0.505D-01 0.419D-01 :DIRP : |BROYD|= 0.222D-04 |PRATT|= 0.135D-03 ANGLE= 93.5 DEGREES :DIRB : |BROYD|= 0.740D-04 |PRATT|= 0.715D-03 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347345 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025741 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992726 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.972 0.000 0.000 121.972 partial forces TOTAL FORCE 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 0.000 121.972 partial forces TOTAL FORCE WITH 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 121.972000000 partial forces ------- Ba122.scf0 -------- --------- :ITE871:871. 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 = 0.17814E+00 :EFG001: EFG = -8.24504 *10**21 V / m**2 V20 TOT/SRF= -7.14041 -0.04164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12252 0.00000 0.00000 4.12252 0.00000 0.00000 0.00000 4.12252 0.00000 0.00000 4.12252 0.00000 0.00000 0.00000 -8.24504 0.00000 0.00000 -8.24504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.01055 *10**21 V / m**2 V20 TOT/SRF= 0.87516 -0.03026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50528 0.00000 0.00000 -0.50528 0.00000 0.00000 0.00000 -0.50528 0.00000 0.00000 -0.50528 0.00000 0.00000 0.00000 1.01055 0.00000 0.00000 1.01055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33573 *10**21 V / m**2 V20 TOT/SRF= -0.29075 -0.00689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16786 0.00000 0.00000 0.16786 0.00000 0.00000 0.00000 0.16786 0.00000 0.00000 0.16786 0.00000 0.00000 0.00000 -0.33573 0.00000 0.00000 -0.33573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.264 0.000 0.000 575.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111140E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111140E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042814E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042814E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861017E-03 :DEN : DENSITY INTEGRALS = -12241.304586 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51969 -0.77961 -0.74009 v5,v5c,v5x -1.51969 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76242 v5,v5c,v5x -1.84199 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848868 -3.3848868 -3.3798839 -3.3798839 -3.3765431 :EIG00006: -3.3754611 -2.0033638 -2.0033467 -2.0033467 -2.0033367 :EIG00011: -2.0033367 -2.0033012 -2.0024712 -2.0024068 -2.0023443 :EIG00016: -2.0022594 -1.4607717 -0.4017519 -0.3577137 -0.3577137 :EIG00021: -0.3151315 -0.1766954 0.1964866 0.2980843 0.3115811 :EIG00026: 0.3115811 0.3517192 0.3780347 0.3780347 0.4542015 :EIG00031: 0.4581510 0.4969408 0.5174543 0.5174543 0.5408489 :EIG00036: 0.6200021 0.7190947 0.7257259 0.7257259 0.7897273 :EIG00041: 0.8522552 0.8795924 0.9021425 0.9596311 0.9596311 :EIG00046: 0.9784410 1.1288290 1.1332172 1.1332172 1.1677129 :EIG00051: 1.1896085 1.1952410 1.1960400 1.1960400 1.2328968 :EIG00056: 1.2328968 1.2870746 1.4078534 1.4078534 1.4771174 :EIG00061: 1.5350599 1.5642253 1.5782754 1.5904590 1.5904590 :EIG00066: 1.6492955 1.8969035 1.9006725 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303317 0.344867 2.00000000 :BAN00027: 27 0.318622 0.361743 2.00000000 :BAN00028: 28 0.334921 0.394186 2.00000000 :BAN00029: 29 0.367744 0.420049 2.00000000 :BAN00030: 30 0.402440 0.457381 2.00000000 :BAN00031: 31 0.411797 0.497035 2.00000000 :BAN00032: 32 0.425809 0.502783 2.00000000 :BAN00033: 33 0.449691 0.531417 1.94062389 :BAN00034: 34 0.462271 0.532165 1.86441082 :BAN00035: 35 0.479185 0.605991 0.12708642 :BAN00036: 36 0.486074 0.632963 0.06787887 :BAN00037: 37 0.561188 0.719095 0.00000000 :BAN00038: 38 0.568524 0.725726 0.00000000 :BAN00039: 39 0.688535 0.842983 0.00000000 :BAN00040: 40 0.754858 0.907363 0.00000000 :BAN00041: 41 0.839322 0.960785 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00825 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1987 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220951 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1769 0.0268 2.1247 4.3083 0.0000 1.2764 1.2676 1.1805 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: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.1006 0.4391 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.251697 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803377 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5724 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308520 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432354036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2129343839 = 26.1853255297 sum_i Sigma_oo(i)*n(i)/2= 81.9909198833 *n/2= 82.0353000823 :EORB -0.708874744956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325875588 Ry :2S 001: 2S -431.308661954 Ry :2PP001: 2P* -406.201296252 Ry :2P 001: 2P -378.143375446 Ry :3S 001: 3S -90.233052406 Ry :3PP001: 3P* -79.700198562 Ry :3P 001: 3P -74.276770477 Ry :3DD001: 3D* -55.807374629 Ry :3D 001: 3D -54.651367462 Ry :4S 001: 4S -16.878336117 Ry :4PP001: 4P* -13.050245073 Ry :4P 001: 4P -11.920090224 Ry :4DD001: 4D* -5.670352487 Ry :4D 001: 4D -5.478286278 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280470194 Ry :2S 002: 2S -59.205163738 Ry :2PP002: 2P* -50.907322480 Ry :2P 002: 2P -49.989904320 Ry :3S 002: 3S -5.874002437 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.298 0.000 0.000 -453.298 :1S 003: 1S -860.107195297 Ry :2S 003: 2S -108.239851825 Ry :2PP003: 2P* -96.596381329 Ry :2P 003: 2P -93.909099696 Ry :3S 003: 3S -12.997055326 Ry :3PP003: 3P* -9.086027162 Ry :3P 003: 3P -8.716986297 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902994 0.000000 485343.550416 485746.453410 :RTO002: 2 6.069810 0.000000 15302.945059 15309.014869 :RTO003: 3 40.994106 0.000000 36570.165233 36611.159339 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2482093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356450 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025690 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347345 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025741 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007562 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000386 :DIS : CHARGE DISTANCE ( 0.0007562 for atom 2 spin 1) 0.0003657 :BIG check (qbig,qrms,qtot) 0.252D-03 0.347D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66611 DISTAN 0.0001258 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003028 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 0.9973 Expected 0.0419 Next 0.0193 All 0.9947 :INFO : Bounds 0.508D-01 0.200D+00 0.517D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.055 RED 0.997 PRED 0.042 NEXT 0.019 :INFO : DMIXM and Projections 0.508D-01 0.193D-01 :DIRP : |BROYD|= 0.199D-03 |PRATT|= 0.136D-03 ANGLE= 75.0 DEGREES :DIRB : |BROYD|= 0.392D-03 |PRATT|= 0.715D-03 ANGLE= 111.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347253 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992724 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.966 0.000 0.000 121.966 partial forces TOTAL FORCE 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 0.000 121.966 partial forces TOTAL FORCE WITH 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 121.966000000 partial forces ------- Ba122.scf0 -------- --------- :ITE872:872. 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 = 0.17814E+00 :EFG001: EFG = -8.24754 *10**21 V / m**2 V20 TOT/SRF= -7.14258 -0.04165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12377 0.00000 0.00000 4.12377 0.00000 0.00000 0.00000 4.12377 0.00000 0.00000 4.12377 0.00000 0.00000 0.00000 -8.24754 0.00000 0.00000 -8.24754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.00498 *10**21 V / m**2 V20 TOT/SRF= 0.87034 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50249 0.00000 0.00000 -0.50249 0.00000 0.00000 0.00000 -0.50249 0.00000 0.00000 -0.50249 0.00000 0.00000 0.00000 1.00498 0.00000 0.00000 1.00498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.33489 *10**21 V / m**2 V20 TOT/SRF= -0.29002 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16744 0.00000 0.00000 0.16744 0.00000 0.00000 0.00000 0.16744 0.00000 0.00000 0.16744 0.00000 0.00000 0.00000 -0.33489 0.00000 0.00000 -0.33489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.421 0.000 0.000 575.421 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110687E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110687E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042911E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860828E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860828E-03 :DEN : DENSITY INTEGRALS = -12241.303746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51970 -0.77961 -0.74009 v5,v5c,v5x -1.51970 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76242 v5,v5c,v5x -1.84199 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848944 -3.3848944 -3.3798915 -3.3798915 -3.3765397 :EIG00006: -3.3754578 -2.0033591 -2.0033419 -2.0033419 -2.0033319 :EIG00011: -2.0033319 -2.0032964 -2.0024665 -2.0024020 -2.0023396 :EIG00016: -2.0022546 -1.4607714 -0.4017498 -0.3577143 -0.3577143 :EIG00021: -0.3151284 -0.1766920 0.1964887 0.2980824 0.3115817 :EIG00026: 0.3115817 0.3517137 0.3780360 0.3780360 0.4542023 :EIG00031: 0.4581517 0.4969335 0.5174544 0.5174544 0.5408414 :EIG00036: 0.6200007 0.7190958 0.7257272 0.7257272 0.7897285 :EIG00041: 0.8522559 0.8795931 0.9021406 0.9596319 0.9596319 :EIG00046: 0.9784403 1.1288290 1.1332163 1.1332163 1.1677126 :EIG00051: 1.1896080 1.1952417 1.1960398 1.1960398 1.2328983 :EIG00056: 1.2328983 1.2870749 1.4078535 1.4078535 1.4771200 :EIG00061: 1.5350599 1.5642266 1.5782751 1.5904585 1.5904585 :EIG00066: 1.6492944 1.8969036 1.9006728 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303318 0.344868 2.00000000 :BAN00027: 27 0.318622 0.361742 2.00000000 :BAN00028: 28 0.334921 0.394186 2.00000000 :BAN00029: 29 0.367744 0.420045 2.00000000 :BAN00030: 30 0.402440 0.457381 2.00000000 :BAN00031: 31 0.411796 0.497028 2.00000000 :BAN00032: 32 0.425809 0.502783 2.00000000 :BAN00033: 33 0.449689 0.531417 1.94062714 :BAN00034: 34 0.462271 0.532165 1.86439639 :BAN00035: 35 0.479184 0.605990 0.12709072 :BAN00036: 36 0.486072 0.632963 0.06788575 :BAN00037: 37 0.561185 0.719096 0.00000000 :BAN00038: 38 0.568521 0.725727 0.00000000 :BAN00039: 39 0.688534 0.842983 0.00000000 :BAN00040: 40 0.754858 0.907362 0.00000000 :BAN00041: 41 0.839322 0.960786 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00825 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1987 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220797 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036559 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1770 0.0268 2.1247 4.3083 0.0000 1.2764 1.2677 1.1805 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: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.1007 0.4391 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.255212 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5724 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308185 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432305915 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2129343839 = 26.1853255297 sum_i Sigma_oo(i)*n(i)/2= 81.9909198833 *n/2= 82.0353000823 :EORB -0.708874744956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325900067 Ry :2S 001: 2S -431.308682448 Ry :2PP001: 2P* -406.201317623 Ry :2P 001: 2P -378.143396518 Ry :3S 001: 3S -90.233065051 Ry :3PP001: 3P* -79.700211585 Ry :3P 001: 3P -74.276783115 Ry :3DD001: 3D* -55.807388323 Ry :3D 001: 3D -54.651381019 Ry :4S 001: 4S -16.878340655 Ry :4PP001: 4P* -13.050249358 Ry :4P 001: 4P -11.920094152 Ry :4DD001: 4D* -5.670355761 Ry :4D 001: 4D -5.478289445 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280503218 Ry :2S 002: 2S -59.205179455 Ry :2PP002: 2P* -50.907340405 Ry :2P 002: 2P -49.989922048 Ry :3S 002: 3S -5.874006514 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.405 0.000 0.000 -453.405 :1S 003: 1S -860.107196725 Ry :2S 003: 2S -108.239852999 Ry :2PP003: 2P* -96.596382694 Ry :2P 003: 2P -93.909101035 Ry :3S 003: 3S -12.997050592 Ry :3PP003: 3P* -9.086022396 Ry :3P 003: 3P -8.716981418 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903038 0.000000 485343.552289 485746.455327 :RTO002: 2 6.069818 0.000000 15302.945314 15309.015132 :RTO003: 3 40.993952 0.000000 36570.166556 36611.160509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481906 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356735 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555312 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347253 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007816 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000445 :DIS : CHARGE DISTANCE ( 0.0007816 for atom 2 spin 1) 0.0003802 :BIG check (qbig,qrms,qtot) 0.261D-03 0.359D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66625 DISTAN 0.0001239 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003120 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 1.0080 Expected 0.0193 Next 0.0176 All 1.0289 :INFO : Bounds 0.494D-01 0.200D+00 0.570D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.063 RED 1.008 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.494D-01 0.176D-01 :DIRP : |BROYD|= 0.731D-05 |PRATT|= 0.131D-03 ANGLE= 114.1 DEGREES :DIRB : |BROYD|= 0.234D-04 |PRATT|= 0.715D-03 ANGLE= 130.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698378 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992730 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.016 0.000 0.000 122.016 partial forces TOTAL FORCE 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 0.000 122.016 partial forces TOTAL FORCE WITH 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 122.016000000 partial forces ------- Ba122.scf0 -------- --------- :ITE873:873. 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 = 0.17814E+00 :EFG001: EFG = -8.24760 *10**21 V / m**2 V20 TOT/SRF= -7.14263 -0.04165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12380 0.00000 0.00000 4.12380 0.00000 0.00000 0.00000 4.12380 0.00000 0.00000 4.12380 0.00000 0.00000 0.00000 -8.24760 0.00000 0.00000 -8.24760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.00467 *10**21 V / m**2 V20 TOT/SRF= 0.87007 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50233 0.00000 0.00000 -0.50233 0.00000 0.00000 0.00000 -0.50233 0.00000 0.00000 -0.50233 0.00000 0.00000 0.00000 1.00467 0.00000 0.00000 1.00467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.33487 *10**21 V / m**2 V20 TOT/SRF= -0.29000 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16743 0.00000 0.00000 0.16743 0.00000 0.00000 0.00000 0.16743 0.00000 0.00000 0.16743 0.00000 0.00000 0.00000 -0.33487 0.00000 0.00000 -0.33487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.440 0.000 0.000 575.440 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110655E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110655E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042902E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860811E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860811E-03 :DEN : DENSITY INTEGRALS = -12241.303757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51970 -0.77961 -0.74009 v5,v5c,v5x -1.51970 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76242 v5,v5c,v5x -1.84199 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848951 -3.3848951 -3.3798922 -3.3798922 -3.3765393 :EIG00006: -3.3754573 -2.0033596 -2.0033424 -2.0033424 -2.0033324 :EIG00011: -2.0033324 -2.0032969 -2.0024670 -2.0024025 -2.0023401 :EIG00016: -2.0022551 -1.4607704 -0.4017492 -0.3577134 -0.3577134 :EIG00021: -0.3151288 -0.1766922 0.1964885 0.2980818 0.3115815 :EIG00026: 0.3115815 0.3517129 0.3780357 0.3780357 0.4542024 :EIG00031: 0.4581518 0.4969326 0.5174542 0.5174542 0.5408405 :EIG00036: 0.6200013 0.7190955 0.7257271 0.7257271 0.7897284 :EIG00041: 0.8522562 0.8795931 0.9021402 0.9596321 0.9596321 :EIG00046: 0.9784410 1.1288291 1.1332171 1.1332171 1.1677134 :EIG00051: 1.1896087 1.1952425 1.1960405 1.1960405 1.2328982 :EIG00056: 1.2328982 1.2870750 1.4078537 1.4078537 1.4771199 :EIG00061: 1.5350600 1.5642266 1.5782748 1.5904589 1.5904589 :EIG00066: 1.6492948 1.8969035 1.9006725 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303318 0.344868 2.00000000 :BAN00027: 27 0.318622 0.361741 2.00000000 :BAN00028: 28 0.334920 0.394186 2.00000000 :BAN00029: 29 0.367744 0.420045 2.00000000 :BAN00030: 30 0.402439 0.457381 2.00000000 :BAN00031: 31 0.411796 0.497027 2.00000000 :BAN00032: 32 0.425808 0.502783 2.00000000 :BAN00033: 33 0.449689 0.531417 1.94062768 :BAN00034: 34 0.462271 0.532165 1.86439484 :BAN00035: 35 0.479184 0.605990 0.12709083 :BAN00036: 36 0.486072 0.632963 0.06788666 :BAN00037: 37 0.561185 0.719096 0.00000000 :BAN00038: 38 0.568520 0.725727 0.00000000 :BAN00039: 39 0.688535 0.842984 0.00000000 :BAN00040: 40 0.754858 0.907363 0.00000000 :BAN00041: 41 0.839322 0.960786 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00825 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1987 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220786 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036562 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1770 0.0268 2.1247 4.3083 0.0000 1.2764 1.2677 1.1805 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: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.1007 0.4391 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.255559 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5724 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308184 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432323255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2129343839 = 26.1853255297 sum_i Sigma_oo(i)*n(i)/2= 81.9909198833 *n/2= 82.0353000823 :EORB -0.708874744956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325898873 Ry :2S 001: 2S -431.308681271 Ry :2PP001: 2P* -406.201316442 Ry :2P 001: 2P -378.143395338 Ry :3S 001: 3S -90.233063910 Ry :3PP001: 3P* -79.700210442 Ry :3P 001: 3P -74.276781975 Ry :3DD001: 3D* -55.807387177 Ry :3D 001: 3D -54.651379874 Ry :4S 001: 4S -16.878339573 Ry :4PP001: 4P* -13.050248279 Ry :4P 001: 4P -11.920093076 Ry :4DD001: 4D* -5.670354694 Ry :4D 001: 4D -5.478288380 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280503584 Ry :2S 002: 2S -59.205179588 Ry :2PP002: 2P* -50.907340562 Ry :2P 002: 2P -49.989922202 Ry :3S 002: 3S -5.874006838 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.416 0.000 0.000 -453.416 :1S 003: 1S -860.107197200 Ry :2S 003: 2S -108.239853508 Ry :2PP003: 2P* -96.596383197 Ry :2P 003: 2P -93.909101539 Ry :3S 003: 3S -12.997051117 Ry :3PP003: 3P* -9.086022920 Ry :3P 003: 3P -8.716981941 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902984 0.000000 485343.552277 485746.455260 :RTO002: 2 6.069821 0.000000 15302.945308 15309.015129 :RTO003: 3 40.993962 0.000000 36570.166596 36611.160558 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356759 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698378 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007828 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0007828 for atom 2 spin 1) 0.0003808 :BIG check (qbig,qrms,qtot) 0.261D-03 0.359D-03 0.381D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66625 DISTAN 0.0001242 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003127 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 1.0023 Expected 0.0176 Next 0.0087 All 1.0024 :INFO : Bounds 0.493D-01 0.200D+00 0.115D+02 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.071 RED 1.002 PRED 0.018 NEXT 0.009 :INFO : DMIXM and Projections 0.493D-01 0.868D-02 :DIRP : |BROYD|= 0.671D-04 |PRATT|= 0.131D-03 ANGLE= 119.2 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.715D-03 ANGLE= 131.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698451 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347224 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992731 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.024 0.000 0.000 122.024 partial forces TOTAL FORCE 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 0.000 122.024 partial forces TOTAL FORCE WITH 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 122.024000000 partial forces ------- Ba122.scf0 -------- --------- :ITE874:874. 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 = 0.17815E+00 :EFG001: EFG = -8.24796 *10**21 V / m**2 V20 TOT/SRF= -7.14294 -0.04165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12398 0.00000 0.00000 4.12398 0.00000 0.00000 0.00000 4.12398 0.00000 0.00000 4.12398 0.00000 0.00000 0.00000 -8.24796 0.00000 0.00000 -8.24796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.00175 *10**21 V / m**2 V20 TOT/SRF= 0.86754 -0.03027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50088 0.00000 0.00000 -0.50088 0.00000 0.00000 0.00000 -0.50088 0.00000 0.00000 -0.50088 0.00000 0.00000 0.00000 1.00175 0.00000 0.00000 1.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33475 *10**21 V / m**2 V20 TOT/SRF= -0.28990 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16737 0.00000 0.00000 0.16737 0.00000 0.00000 0.00000 0.16737 0.00000 0.00000 0.16737 0.00000 0.00000 0.00000 -0.33475 0.00000 0.00000 -0.33475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.595 0.000 0.000 575.595 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110352E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110352E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042806E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860643E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860643E-03 :DEN : DENSITY INTEGRALS = -12241.303869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51969 -0.77961 -0.74009 v5,v5c,v5x -1.51969 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849021 -3.3849021 -3.3798992 -3.3798992 -3.3765355 :EIG00006: -3.3754535 -2.0033642 -2.0033472 -2.0033472 -2.0033372 :EIG00011: -2.0033372 -2.0033015 -2.0024716 -2.0024073 -2.0023447 :EIG00016: -2.0022599 -1.4607621 -0.4017434 -0.3577054 -0.3577054 :EIG00021: -0.3151328 -0.1766947 0.1964871 0.2980758 0.3115792 :EIG00026: 0.3115792 0.3517046 0.3780328 0.3780328 0.4542038 :EIG00031: 0.4581526 0.4969240 0.5174526 0.5174526 0.5408323 :EIG00036: 0.6200064 0.7190930 0.7257268 0.7257268 0.7897275 :EIG00041: 0.8522593 0.8795934 0.9021357 0.9596343 0.9596343 :EIG00046: 0.9784475 1.1288302 1.1332244 1.1332244 1.1677214 :EIG00051: 1.1896143 1.1952501 1.1960469 1.1960469 1.2328969 :EIG00056: 1.2328969 1.2870759 1.4078553 1.4078553 1.4771188 :EIG00061: 1.5350608 1.5642271 1.5782715 1.5904623 1.5904623 :EIG00066: 1.6492982 1.8969028 1.9006705 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303316 0.344866 2.00000000 :BAN00027: 27 0.318619 0.361737 2.00000000 :BAN00028: 28 0.334916 0.394183 2.00000000 :BAN00029: 29 0.367740 0.420039 2.00000000 :BAN00030: 30 0.402435 0.457382 2.00000000 :BAN00031: 31 0.411793 0.497019 2.00000000 :BAN00032: 32 0.425806 0.502783 2.00000000 :BAN00033: 33 0.449687 0.531415 1.94063274 :BAN00034: 34 0.462270 0.532163 1.86438013 :BAN00035: 35 0.479183 0.605991 0.12709181 :BAN00036: 36 0.486068 0.632963 0.06789533 :BAN00037: 37 0.561181 0.719093 0.00000000 :BAN00038: 38 0.568516 0.725727 0.00000000 :BAN00039: 39 0.688539 0.842985 0.00000000 :BAN00040: 40 0.754861 0.907366 0.00000000 :BAN00041: 41 0.839325 0.960789 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00824 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1987 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220699 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1770 0.0268 2.1247 4.3083 0.0000 1.2764 1.2677 1.1805 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: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.1007 0.4391 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.258804 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5724 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308213 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432487998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2129343839 = 26.1853255297 sum_i Sigma_oo(i)*n(i)/2= 81.9909198833 *n/2= 82.0353000823 :EORB -0.708874744956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325887650 Ry :2S 001: 2S -431.308670249 Ry :2PP001: 2P* -406.201305371 Ry :2P 001: 2P -378.143384284 Ry :3S 001: 3S -90.233053357 Ry :3PP001: 3P* -79.700199866 Ry :3P 001: 3P -74.276771424 Ry :3DD001: 3D* -55.807376558 Ry :3D 001: 3D -54.651369264 Ry :4S 001: 4S -16.878329676 Ry :4PP001: 4P* -13.050238410 Ry :4P 001: 4P -11.920083243 Ry :4DD001: 4D* -5.670344953 Ry :4D 001: 4D -5.478278653 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280506302 Ry :2S 002: 2S -59.205180663 Ry :2PP002: 2P* -50.907341796 Ry :2P 002: 2P -49.989923422 Ry :3S 002: 3S -5.874009997 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.502 0.000 0.000 -453.502 :1S 003: 1S -860.107201280 Ry :2S 003: 2S -108.239857933 Ry :2PP003: 2P* -96.596387556 Ry :2P 003: 2P -93.909105906 Ry :3S 003: 3S -12.997055914 Ry :3PP003: 3P* -9.086027701 Ry :3P 003: 3P -8.716986719 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902458 0.000000 485343.552140 485746.454598 :RTO002: 2 6.069853 0.000000 15302.945250 15309.015104 :RTO003: 3 40.994053 0.000000 36570.166931 36611.160984 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025530 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698451 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347224 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007935 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000390 :DIS : CHARGE DISTANCE ( 0.0007935 for atom 2 spin 1) 0.0003866 :BIG check (qbig,qrms,qtot) 0.265D-03 0.365D-03 0.387D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66629 DISTAN 0.0001271 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003200 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 1.0231 Expected 0.0087 Next 0.0074 All 1.0231 :INFO : Bounds 0.482D-01 0.200D+00 0.135D+02 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 4.080 RED 1.023 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.482D-01 0.742D-02 :DIRP : |BROYD|= 0.565D-05 |PRATT|= 0.131D-03 ANGLE= 131.5 DEGREES :DIRB : |BROYD|= 0.245D-04 |PRATT|= 0.715D-03 ANGLE= 134.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347221 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025861 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992735 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.093 0.000 0.000 122.093 partial forces TOTAL FORCE 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 0.000 122.093 partial forces TOTAL FORCE WITH 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 122.093000000 partial forces ------- Ba122.scf0 -------- --------- :ITE875:875. 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 = 0.17815E+00 :EFG001: EFG = -8.24789 *10**21 V / m**2 V20 TOT/SRF= -7.14289 -0.04165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12395 0.00000 0.00000 4.12395 0.00000 0.00000 0.00000 4.12395 0.00000 0.00000 4.12395 0.00000 0.00000 0.00000 -8.24789 0.00000 0.00000 -8.24789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.00157 *10**21 V / m**2 V20 TOT/SRF= 0.86738 -0.03027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50078 0.00000 0.00000 -0.50078 0.00000 0.00000 0.00000 -0.50078 0.00000 0.00000 -0.50078 0.00000 0.00000 0.00000 1.00157 0.00000 0.00000 1.00157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33478 *10**21 V / m**2 V20 TOT/SRF= -0.28993 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16739 0.00000 0.00000 0.16739 0.00000 0.00000 0.00000 0.16739 0.00000 0.00000 0.16739 0.00000 0.00000 0.00000 -0.33478 0.00000 0.00000 -0.33478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.589 0.000 0.000 575.589 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110330E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042794E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860626E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860626E-03 :DEN : DENSITY INTEGRALS = -12241.303852 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51969 -0.77961 -0.74009 v5,v5c,v5x -1.51969 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849026 -3.3849026 -3.3798998 -3.3798998 -3.3765353 :EIG00006: -3.3754533 -2.0033641 -2.0033471 -2.0033471 -2.0033371 :EIG00011: -2.0033371 -2.0033014 -2.0024715 -2.0024072 -2.0023446 :EIG00016: -2.0022598 -1.4607621 -0.4017433 -0.3577054 -0.3577054 :EIG00021: -0.3151328 -0.1766947 0.1964870 0.2980755 0.3115792 :EIG00026: 0.3115792 0.3517040 0.3780328 0.3780328 0.4542038 :EIG00031: 0.4581527 0.4969234 0.5174526 0.5174526 0.5408317 :EIG00036: 0.6200064 0.7190929 0.7257268 0.7257268 0.7897275 :EIG00041: 0.8522593 0.8795935 0.9021355 0.9596343 0.9596343 :EIG00046: 0.9784475 1.1288303 1.1332244 1.1332244 1.1677214 :EIG00051: 1.1896143 1.1952501 1.1960469 1.1960469 1.2328969 :EIG00056: 1.2328969 1.2870758 1.4078552 1.4078552 1.4771188 :EIG00061: 1.5350607 1.5642272 1.5782714 1.5904623 1.5904623 :EIG00066: 1.6492981 1.8969029 1.9006705 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303316 0.344866 2.00000000 :BAN00027: 27 0.318618 0.361737 2.00000000 :BAN00028: 28 0.334916 0.394183 2.00000000 :BAN00029: 29 0.367740 0.420038 2.00000000 :BAN00030: 30 0.402435 0.457382 2.00000000 :BAN00031: 31 0.411793 0.497018 2.00000000 :BAN00032: 32 0.425806 0.502782 2.00000000 :BAN00033: 33 0.449687 0.531415 1.94063298 :BAN00034: 34 0.462270 0.532163 1.86437909 :BAN00035: 35 0.479183 0.605991 0.12709199 :BAN00036: 36 0.486068 0.632963 0.06789594 :BAN00037: 37 0.561181 0.719093 0.00000000 :BAN00038: 38 0.568516 0.725727 0.00000000 :BAN00039: 39 0.688539 0.842985 0.00000000 :BAN00040: 40 0.754860 0.907366 0.00000000 :BAN00041: 41 0.839325 0.960788 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00824 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1987 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220705 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1770 0.0268 2.1247 4.3083 0.0000 1.2764 1.2677 1.1805 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: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.1007 0.4391 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.259047 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5724 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308214 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432493472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2129343839 = 26.1853255297 sum_i Sigma_oo(i)*n(i)/2= 81.9909198833 *n/2= 82.0353000823 :EORB -0.708874744956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325887888 Ry :2S 001: 2S -431.308670453 Ry :2PP001: 2P* -406.201305581 Ry :2P 001: 2P -378.143384492 Ry :3S 001: 3S -90.233053510 Ry :3PP001: 3P* -79.700200021 Ry :3P 001: 3P -74.276771576 Ry :3DD001: 3D* -55.807376717 Ry :3D 001: 3D -54.651369422 Ry :4S 001: 4S -16.878329766 Ry :4PP001: 4P* -13.050238497 Ry :4P 001: 4P -11.920083328 Ry :4DD001: 4D* -5.670345029 Ry :4D 001: 4D -5.478278728 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280506793 Ry :2S 002: 2S -59.205181120 Ry :2PP002: 2P* -50.907342259 Ry :2P 002: 2P -49.989923885 Ry :3S 002: 3S -5.874010324 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.498 0.000 0.000 -453.498 :1S 003: 1S -860.107201085 Ry :2S 003: 2S -108.239857764 Ry :2PP003: 2P* -96.596387383 Ry :2P 003: 2P -93.909105733 Ry :3S 003: 3S -12.997055817 Ry :3PP003: 3P* -9.086027605 Ry :3P 003: 3P -8.716986624 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902461 0.000000 485343.552154 485746.454615 :RTO002: 2 6.069854 0.000000 15302.945253 15309.015106 :RTO003: 3 40.994052 0.000000 36570.166939 36611.160991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0357002 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347221 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025861 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002679 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007954 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000394 :DIS : CHARGE DISTANCE ( 0.0007954 for atom 2 spin 1) 0.0003875 :BIG check (qbig,qrms,qtot) 0.265D-03 0.366D-03 0.387D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66629 DISTAN 0.0001273 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003207 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 1.0021 Expected 0.0074 Next 0.0057 All 1.0023 :INFO : Bounds 0.480D-01 0.200D+00 0.174D+02 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.088 RED 1.002 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.480D-01 0.573D-02 :DIRP : |BROYD|= 0.267D-04 |PRATT|= 0.131D-03 ANGLE= 143.6 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.715D-03 ANGLE= 145.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347213 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025855 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992736 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.091 0.000 0.000 122.091 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 0.000 122.091 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 122.091000000 partial forces ------- Ba122.scf0 -------- --------- :ITE876:876. 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 = 0.17815E+00 :EFG001: EFG = -8.24769 *10**21 V / m**2 V20 TOT/SRF= -7.14271 -0.04165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12384 0.00000 0.00000 4.12384 0.00000 0.00000 0.00000 4.12384 0.00000 0.00000 4.12384 0.00000 0.00000 0.00000 -8.24769 0.00000 0.00000 -8.24769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.00047 *10**21 V / m**2 V20 TOT/SRF= 0.86643 -0.03028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50024 0.00000 0.00000 -0.50024 0.00000 0.00000 0.00000 -0.50024 0.00000 0.00000 -0.50024 0.00000 0.00000 0.00000 1.00047 0.00000 0.00000 1.00047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33489 *10**21 V / m**2 V20 TOT/SRF= -0.29002 -0.00689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16745 0.00000 0.00000 0.16745 0.00000 0.00000 0.00000 0.16745 0.00000 0.00000 0.16745 0.00000 0.00000 0.00000 -0.33489 0.00000 0.00000 -0.33489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.565 0.000 0.000 575.565 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110225E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042718E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860528E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860528E-03 :DEN : DENSITY INTEGRALS = -12241.303765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51969 -0.77961 -0.74009 v5,v5c,v5x -1.51969 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849058 -3.3849058 -3.3799030 -3.3799030 -3.3765337 :EIG00006: -3.3754517 -2.0033639 -2.0033470 -2.0033470 -2.0033370 :EIG00011: -2.0033370 -2.0033012 -2.0024714 -2.0024071 -2.0023445 :EIG00016: -2.0022597 -1.4607620 -0.4017431 -0.3577053 -0.3577053 :EIG00021: -0.3151330 -0.1766949 0.1964865 0.2980735 0.3115791 :EIG00026: 0.3115791 0.3517011 0.3780327 0.3780327 0.4542042 :EIG00031: 0.4581534 0.4969199 0.5174523 0.5174523 0.5408282 :EIG00036: 0.6200066 0.7190920 0.7257267 0.7257267 0.7897275 :EIG00041: 0.8522593 0.8795938 0.9021344 0.9596342 0.9596342 :EIG00046: 0.9784476 1.1288311 1.1332244 1.1332244 1.1677215 :EIG00051: 1.1896143 1.1952501 1.1960469 1.1960469 1.2328966 :EIG00056: 1.2328966 1.2870754 1.4078549 1.4078549 1.4771187 :EIG00061: 1.5350603 1.5642275 1.5782709 1.5904621 1.5904621 :EIG00066: 1.6492980 1.8969032 1.9006700 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303316 0.344866 2.00000000 :BAN00027: 27 0.318618 0.361736 2.00000000 :BAN00028: 28 0.334915 0.394183 2.00000000 :BAN00029: 29 0.367740 0.420036 2.00000000 :BAN00030: 30 0.402434 0.457382 2.00000000 :BAN00031: 31 0.411792 0.497014 2.00000000 :BAN00032: 32 0.425805 0.502782 2.00000000 :BAN00033: 33 0.449686 0.531415 1.94063430 :BAN00034: 34 0.462270 0.532163 1.86437263 :BAN00035: 35 0.479182 0.605991 0.12709321 :BAN00036: 36 0.486067 0.632962 0.06789986 :BAN00037: 37 0.561179 0.719092 0.00000000 :BAN00038: 38 0.568514 0.725727 0.00000000 :BAN00039: 39 0.688539 0.842985 0.00000000 :BAN00040: 40 0.754860 0.907366 0.00000000 :BAN00041: 41 0.839325 0.960788 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00824 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1987 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220738 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1770 0.0268 2.1247 4.3083 0.0000 1.2763 1.2677 1.1805 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: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.1007 0.4391 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.260538 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5724 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308219 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432529406 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2129343839 = 26.1853255297 sum_i Sigma_oo(i)*n(i)/2= 81.9909198833 *n/2= 82.0353000823 :EORB -0.708874744956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325888262 Ry :2S 001: 2S -431.308670775 Ry :2PP001: 2P* -406.201305911 Ry :2P 001: 2P -378.143384819 Ry :3S 001: 3S -90.233053795 Ry :3PP001: 3P* -79.700200308 Ry :3P 001: 3P -74.276771861 Ry :3DD001: 3D* -55.807377006 Ry :3D 001: 3D -54.651369710 Ry :4S 001: 4S -16.878329969 Ry :4PP001: 4P* -13.050238695 Ry :4P 001: 4P -11.920083519 Ry :4DD001: 4D* -5.670345199 Ry :4D 001: 4D -5.478278895 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280509342 Ry :2S 002: 2S -59.205183614 Ry :2PP002: 2P* -50.907344778 Ry :2P 002: 2P -49.989926401 Ry :3S 002: 3S -5.874012020 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.484 0.000 0.000 -453.484 :1S 003: 1S -860.107200271 Ry :2S 003: 2S -108.239857104 Ry :2PP003: 2P* -96.596386689 Ry :2P 003: 2P -93.909105044 Ry :3S 003: 3S -12.997055673 Ry :3PP003: 3P* -9.086027466 Ry :3P 003: 3P -8.716986495 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902466 0.000000 485343.552173 485746.454639 :RTO002: 2 6.069853 0.000000 15302.945265 15309.015119 :RTO003: 3 40.994053 0.000000 36570.166977 36611.161029 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481380 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695123 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0357085 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347213 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025855 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000407 :DIS : CHARGE DISTANCE ( 0.0008044 for atom 2 spin 1) 0.0003918 :BIG check (qbig,qrms,qtot) 0.268D-03 0.370D-03 0.392D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66629 DISTAN 0.0001288 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003248 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 1.0121 Expected 0.0057 Next 0.0062 All 1.0127 :INFO : Bounds 0.474D-01 0.200D+00 0.162D+02 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.097 RED 1.012 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.474D-01 0.616D-02 :DIRP : |BROYD|= 0.155D-04 |PRATT|= 0.131D-03 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.638D-04 |PRATT|= 0.715D-03 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698447 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992737 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.081 0.000 0.000 122.081 partial forces TOTAL FORCE 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 0.000 122.081 partial forces TOTAL FORCE WITH 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 122.081000000 partial forces ------- Ba122.scf0 -------- --------- :ITE877:877. 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 = 0.17815E+00 :EFG001: EFG = -8.24779 *10**21 V / m**2 V20 TOT/SRF= -7.14279 -0.04165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12389 0.00000 0.00000 4.12389 0.00000 0.00000 0.00000 4.12389 0.00000 0.00000 4.12389 0.00000 0.00000 0.00000 -8.24779 0.00000 0.00000 -8.24779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.00111 *10**21 V / m**2 V20 TOT/SRF= 0.86699 -0.03027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50056 0.00000 0.00000 -0.50056 0.00000 0.00000 0.00000 -0.50056 0.00000 0.00000 -0.50056 0.00000 0.00000 0.00000 1.00111 0.00000 0.00000 1.00111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.33483 *10**21 V / m**2 V20 TOT/SRF= -0.28997 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16742 0.00000 0.00000 0.16742 0.00000 0.00000 0.00000 0.16742 0.00000 0.00000 0.16742 0.00000 0.00000 0.00000 -0.33483 0.00000 0.00000 -0.33483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.572 0.000 0.000 575.572 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110287E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042762E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860585E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860585E-03 :DEN : DENSITY INTEGRALS = -12241.303809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51969 -0.77961 -0.74009 v5,v5c,v5x -1.51969 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849039 -3.3849039 -3.3799010 -3.3799010 -3.3765346 :EIG00006: -3.3754526 -2.0033638 -2.0033469 -2.0033469 -2.0033369 :EIG00011: -2.0033369 -2.0033011 -2.0024713 -2.0024070 -2.0023444 :EIG00016: -2.0022596 -1.4607624 -0.4017434 -0.3577056 -0.3577056 :EIG00021: -0.3151328 -0.1766947 0.1964868 0.2980748 0.3115793 :EIG00026: 0.3115793 0.3517030 0.3780329 0.3780329 0.4542040 :EIG00031: 0.4581531 0.4969221 0.5174526 0.5174526 0.5408304 :EIG00036: 0.6200063 0.7190926 0.7257268 0.7257268 0.7897275 :EIG00041: 0.8522592 0.8795936 0.9021352 0.9596342 0.9596342 :EIG00046: 0.9784473 1.1288306 1.1332241 1.1332241 1.1677212 :EIG00051: 1.1896141 1.1952498 1.1960467 1.1960467 1.2328968 :EIG00056: 1.2328968 1.2870756 1.4078550 1.4078550 1.4771188 :EIG00061: 1.5350605 1.5642273 1.5782713 1.5904621 1.5904621 :EIG00066: 1.6492980 1.8969031 1.9006703 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303316 0.344866 2.00000000 :BAN00027: 27 0.318618 0.361736 2.00000000 :BAN00028: 28 0.334916 0.394183 2.00000000 :BAN00029: 29 0.367740 0.420038 2.00000000 :BAN00030: 30 0.402435 0.457382 2.00000000 :BAN00031: 31 0.411793 0.497017 2.00000000 :BAN00032: 32 0.425805 0.502782 2.00000000 :BAN00033: 33 0.449687 0.531415 1.94063337 :BAN00034: 34 0.462270 0.532163 1.86437648 :BAN00035: 35 0.479183 0.605991 0.12709256 :BAN00036: 36 0.486068 0.632963 0.06789758 :BAN00037: 37 0.561180 0.719093 0.00000000 :BAN00038: 38 0.568515 0.725727 0.00000000 :BAN00039: 39 0.688539 0.842985 0.00000000 :BAN00040: 40 0.754860 0.907366 0.00000000 :BAN00041: 41 0.839325 0.960788 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00824 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1987 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220722 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1770 0.0268 2.1247 4.3083 0.0000 1.2764 1.2677 1.1805 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: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.1007 0.4391 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.259657 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803360 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5724 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308217 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432502557 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2129343839 = 26.1853255297 sum_i Sigma_oo(i)*n(i)/2= 81.9909198833 *n/2= 82.0353000823 :EORB -0.708874744956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325888549 Ry :2S 001: 2S -431.308671066 Ry :2PP001: 2P* -406.201306203 Ry :2P 001: 2P -378.143385111 Ry :3S 001: 3S -90.233054060 Ry :3PP001: 3P* -79.700200574 Ry :3P 001: 3P -74.276772126 Ry :3DD001: 3D* -55.807377275 Ry :3D 001: 3D -54.651369979 Ry :4S 001: 4S -16.878330222 Ry :4PP001: 4P* -13.050238948 Ry :4P 001: 4P -11.920083773 Ry :4DD001: 4D* -5.670345458 Ry :4D 001: 4D -5.478279155 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280507939 Ry :2S 002: 2S -59.205182202 Ry :2PP002: 2P* -50.907343359 Ry :2P 002: 2P -49.989924983 Ry :3S 002: 3S -5.874010943 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.488 0.000 0.000 -453.488 :1S 003: 1S -860.107200539 Ry :2S 003: 2S -108.239857287 Ry :2PP003: 2P* -96.596386891 Ry :2P 003: 2P -93.909105244 Ry :3S 003: 3S -12.997055565 Ry :3PP003: 3P* -9.086027356 Ry :3P 003: 3P -8.716986379 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902482 0.000000 485343.552177 485746.454658 :RTO002: 2 6.069852 0.000000 15302.945260 15309.015113 :RTO003: 3 40.994049 0.000000 36570.166954 36611.161002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481456 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695136 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0357029 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025514 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698447 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007988 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000401 :DIS : CHARGE DISTANCE ( 0.0007988 for atom 2 spin 1) 0.0003891 :BIG check (qbig,qrms,qtot) 0.266D-03 0.368D-03 0.389D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66629 DISTAN 0.0001279 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003224 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 0.9929 Expected 0.0062 Next 0.0074 All 0.9926 :INFO : Bounds 0.478D-01 0.200D+00 0.136D+02 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.106 RED 0.993 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.478D-01 0.735D-02 :DIRP : |BROYD|= 0.754D-04 |PRATT|= 0.132D-03 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.294D-03 |PRATT|= 0.715D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555286 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347241 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992736 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.084 0.000 0.000 122.084 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 0.000 122.084 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 122.084000000 partial forces ------- Ba122.scf0 -------- --------- :ITE878:878. 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 = 0.17815E+00 :EFG001: EFG = -8.24800 *10**21 V / m**2 V20 TOT/SRF= -7.14298 -0.04165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12400 0.00000 0.00000 4.12400 0.00000 0.00000 0.00000 4.12400 0.00000 0.00000 4.12400 0.00000 0.00000 0.00000 -8.24800 0.00000 0.00000 -8.24800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.00416 *10**21 V / m**2 V20 TOT/SRF= 0.86963 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50208 0.00000 0.00000 -0.50208 0.00000 0.00000 0.00000 -0.50208 0.00000 0.00000 -0.50208 0.00000 0.00000 0.00000 1.00416 0.00000 0.00000 1.00416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.33458 *10**21 V / m**2 V20 TOT/SRF= -0.28975 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16729 0.00000 0.00000 0.16729 0.00000 0.00000 0.00000 0.16729 0.00000 0.00000 0.16729 0.00000 0.00000 0.00000 -0.33458 0.00000 0.00000 -0.33458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.533 0.000 0.000 575.533 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110580E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110580E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042993E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860870E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860870E-03 :DEN : DENSITY INTEGRALS = -12241.303945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51970 -0.77961 -0.74009 v5,v5c,v5x -1.51970 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84199 -1.07958 -0.76242 v5,v5c,v5x -1.84199 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848931 -3.3848931 -3.3798903 -3.3798903 -3.3765382 :EIG00006: -3.3754562 -2.0033611 -2.0033440 -2.0033440 -2.0033340 :EIG00011: -2.0033340 -2.0032985 -2.0024685 -2.0024041 -2.0023416 :EIG00016: -2.0022567 -1.4607668 -0.4017466 -0.3577101 -0.3577101 :EIG00021: -0.3151299 -0.1766927 0.1964888 0.2980822 0.3115813 :EIG00026: 0.3115813 0.3517137 0.3780352 0.3780352 0.4542031 :EIG00031: 0.4581521 0.4969342 0.5174547 0.5174547 0.5408421 :EIG00036: 0.6200030 0.7190957 0.7257276 0.7257276 0.7897282 :EIG00041: 0.8522577 0.8795931 0.9021402 0.9596334 0.9596334 :EIG00046: 0.9784436 1.1288286 1.1332202 1.1332202 1.1677168 :EIG00051: 1.1896112 1.1952459 1.1960434 1.1960434 1.2328983 :EIG00056: 1.2328983 1.2870758 1.4078549 1.4078549 1.4771198 :EIG00061: 1.5350609 1.5642267 1.5782745 1.5904606 1.5904606 :EIG00066: 1.6492963 1.8969030 1.9006724 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303318 0.344868 2.00000000 :BAN00027: 27 0.318622 0.361741 2.00000000 :BAN00028: 28 0.334920 0.394186 2.00000000 :BAN00029: 29 0.367744 0.420045 2.00000000 :BAN00030: 30 0.402439 0.457382 2.00000000 :BAN00031: 31 0.411796 0.497029 2.00000000 :BAN00032: 32 0.425809 0.502784 2.00000000 :BAN00033: 33 0.449690 0.531417 1.94062724 :BAN00034: 34 0.462271 0.532165 1.86439627 :BAN00035: 35 0.479185 0.605991 0.12709004 :BAN00036: 36 0.486072 0.632964 0.06788645 :BAN00037: 37 0.561186 0.719096 0.00000000 :BAN00038: 38 0.568522 0.725728 0.00000000 :BAN00039: 39 0.688537 0.842984 0.00000000 :BAN00040: 40 0.754860 0.907364 0.00000000 :BAN00041: 41 0.839324 0.960788 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00825 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1987 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220695 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1770 0.0268 2.1247 4.3083 0.0000 1.2764 1.2677 1.1805 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: 0.0892 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3152 6.1006 0.4391 0.0205 0.3559 :VZZ002: EFG INSIDE SPHERE 2 = 1.255240 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803364 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5724 0.3161 0.0572 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308230 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432306788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2129343839 = 26.1853255297 sum_i Sigma_oo(i)*n(i)/2= 81.9909198833 *n/2= 82.0353000823 :EORB -0.708874744956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325895511 Ry :2S 001: 2S -431.308677747 Ry :2PP001: 2P* -406.201312956 Ry :2P 001: 2P -378.143391839 Ry :3S 001: 3S -90.233060037 Ry :3PP001: 3P* -79.700206585 Ry :3P 001: 3P -74.276778102 Ry :3DD001: 3D* -55.807383351 Ry :3D 001: 3D -54.651376042 Ry :4S 001: 4S -16.878335427 Ry :4PP001: 4P* -13.050244129 Ry :4P 001: 4P -11.920088919 Ry :4DD001: 4D* -5.670350541 Ry :4D 001: 4D -5.478284226 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280502642 Ry :2S 002: 2S -59.205176123 Ry :2PP002: 2P* -50.907337364 Ry :2P 002: 2P -49.989918980 Ry :3S 002: 3S -5.874004905 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.470 0.000 0.000 -453.470 :1S 003: 1S -860.107199258 Ry :2S 003: 2S -108.239855717 Ry :2PP003: 2P* -96.596385397 Ry :2P 003: 2P -93.909103740 Ry :3S 003: 3S -12.997052766 Ry :3PP003: 3P* -9.086024556 Ry :3P 003: 3P -8.716983560 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902762 0.000000 485343.552344 485746.455105 :RTO002: 2 6.069837 0.000000 15302.945265 15309.015102 :RTO003: 3 40.993991 0.000000 36570.166857 36611.160848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2481951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356683 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555286 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347241 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007685 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000398 :DIS : CHARGE DISTANCE ( 0.0007685 for atom 2 spin 1) 0.0003745 :BIG check (qbig,qrms,qtot) 0.256D-03 0.354D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66629 DISTAN 0.0001233 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003104 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.9633 Expected 0.0074 Next 0.0928 All 0.9629 :INFO : Bounds 0.496D-01 0.200D+00 0.108D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.656 RED 0.963 PRED 0.007 NEXT 0.093 :INFO : DMIXM and Projections 0.496D-01 0.928D-01 :DIRP : |BROYD|= 0.219D-02 |PRATT|= 0.150D-03 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.774D-02 |PRATT|= 0.719D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347889 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992729 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.063 0.000 0.000 122.063 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 0.000 122.063 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 122.063000000 partial forces ------- Ba122.scf0 -------- --------- :ITE879:879. 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 = 0.17804E+00 :EFG001: EFG = -8.25558 *10**21 V / m**2 V20 TOT/SRF= -7.14954 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12779 0.00000 0.00000 4.12779 0.00000 0.00000 0.00000 4.12779 0.00000 0.00000 4.12779 0.00000 0.00000 0.00000 -8.25558 0.00000 0.00000 -8.25558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51041E+00 :EFG002: EFG = 1.08349 *10**21 V / m**2 V20 TOT/SRF= 0.93833 -0.02970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54174 0.00000 0.00000 -0.54174 0.00000 0.00000 0.00000 -0.54174 0.00000 0.00000 -0.54174 0.00000 0.00000 0.00000 1.08349 0.00000 0.00000 1.08349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32754 *10**21 V / m**2 V20 TOT/SRF= -0.28365 -0.00710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16377 0.00000 0.00000 0.16377 0.00000 0.00000 0.00000 0.16377 0.00000 0.00000 0.16377 0.00000 0.00000 0.00000 -0.32754 0.00000 0.00000 -0.32754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.745 0.000 0.000 574.745 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118141E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118141E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048830E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048830E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868180E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868180E-03 :DEN : DENSITY INTEGRALS = -12241.307821 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51977 -0.77969 -0.74008 v5,v5c,v5x -1.51977 -0.77969 -0.74008 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846202 -3.3846202 -3.3796169 -3.3796169 -3.3766322 :EIG00006: -3.3755504 -2.0033001 -2.0032779 -2.0032779 -2.0032679 :EIG00011: -2.0032679 -2.0032375 -2.0024055 -2.0023379 -2.0022786 :EIG00016: -2.0021905 -1.4608747 -0.4018247 -0.3578179 -0.3578179 :EIG00021: -0.3150622 -0.1766452 0.1965383 0.2982702 0.3116300 :EIG00026: 0.3116300 0.3519844 0.3780904 0.3780904 0.4541789 :EIG00031: 0.4581263 0.4972419 0.5175065 0.5175065 0.5411412 :EIG00036: 0.6199209 0.7191744 0.7257471 0.7257471 0.7897420 :EIG00041: 0.8522221 0.8795797 0.9022653 0.9596166 0.9596166 :EIG00046: 0.9783539 1.1287757 1.1331274 1.1331274 1.1676109 :EIG00051: 1.1895418 1.1951517 1.1959649 1.1959649 1.2329350 :EIG00056: 1.2329350 1.2870828 1.4078531 1.4078531 1.4771460 :EIG00061: 1.5350720 1.5642107 1.5783536 1.5904250 1.5904250 :EIG00066: 1.6492575 1.8968993 1.9007235 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303363 0.344894 2.00000000 :BAN00027: 27 0.318701 0.361857 2.00000000 :BAN00028: 28 0.335028 0.394259 2.00000000 :BAN00029: 29 0.367826 0.420240 2.00000000 :BAN00030: 30 0.402556 0.457374 2.00000000 :BAN00031: 31 0.411888 0.497337 2.00000000 :BAN00032: 32 0.425906 0.502816 2.00000000 :BAN00033: 33 0.449830 0.531477 1.94047488 :BAN00034: 34 0.462313 0.532225 1.86490192 :BAN00035: 35 0.479244 0.606006 0.12702398 :BAN00036: 36 0.486191 0.632988 0.06759922 :BAN00037: 37 0.561333 0.719174 0.00000000 :BAN00038: 38 0.568685 0.725747 0.00000000 :BAN00039: 39 0.688486 0.842976 0.00000000 :BAN00040: 40 0.754843 0.907322 0.00000000 :BAN00041: 41 0.839286 0.960771 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072212 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3059 0.1874 0.3112 0.1989 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.220023 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1761 0.0268 2.1247 4.3083 0.0000 1.2770 1.2661 1.1797 2.4533 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2817 0.3694 0.3153 6.0998 0.4393 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.142006 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803473 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0168 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5725 0.3162 0.0572 0.4211 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.308449 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427480578 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2129343839 = 26.1853255297 sum_i Sigma_oo(i)*n(i)/2= 81.9909198833 *n/2= 82.0353000823 :EORB -0.708874744956 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326049738 Ry :2S 001: 2S -431.308827048 Ry :2PP001: 2P* -406.201463598 Ry :2P 001: 2P -378.143542042 Ry :3S 001: 3S -90.233195852 Ry :3PP001: 3P* -79.700343039 Ry :3P 001: 3P -74.276913891 Ry :3DD001: 3D* -55.807521061 Ry :3D 001: 3D -54.651513514 Ry :4S 001: 4S -16.878456495 Ry :4PP001: 4P* -13.050364742 Ry :4P 001: 4P -11.920208874 Ry :4DD001: 4D* -5.670469369 Ry :4D 001: 4D -5.478402852 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280363288 Ry :2S 002: 2S -59.205020102 Ry :2PP002: 2P* -50.907183056 Ry :2P 002: 2P -49.989764524 Ry :3S 002: 3S -5.873851939 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.123 0.000 0.000 -453.123 :1S 003: 1S -860.107170347 Ry :2S 003: 2S -108.239819955 Ry :2PP003: 2P* -96.596351416 Ry :2P 003: 2P -93.909069531 Ry :3S 003: 3S -12.996988271 Ry :3PP003: 3P* -9.085960005 Ry :3P 003: 3P -8.716918563 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.909376 0.000000 485343.555516 485746.464891 :RTO002: 2 6.069451 0.000000 15302.945356 15309.014808 :RTO003: 3 40.992666 0.000000 36570.164176 36611.156842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347889 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000495 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000339 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000570 :DIS : CHARGE DISTANCE ( 0.0000570 for atom 3 spin 1) 0.0000463 :BIG check (qbig,qrms,qtot) 0.190D-04 0.335D-04 0.463D-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 15.66622 DISTAN 0.0000335 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000208 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 0.1981 Expected 0.0928 Next 0.9990 All 0.0824 :INFO : Bounds 0.993D-01 0.200D+00 0.100D+00 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 4.042 RED 0.198 PRED 0.093 NEXT 0.999 :INFO : DMIXM and Projections 0.993D-01 0.999D+00 :DIRP : |BROYD|= 0.624D-04 |PRATT|= 0.706D-04 ANGLE= 7.3 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.118D-03 ANGLE= 10.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347897 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.992551 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.622 0.000 0.000 121.622 partial forces TOTAL FORCE 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 0.000 121.622 partial forces TOTAL FORCE WITH 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 121.622000000 partial forces ------- Ba122.scf0 -------- --------- :ITE880:880. 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 = 0.17804E+00 :EFG001: EFG = -8.25651 *10**21 V / m**2 V20 TOT/SRF= -7.15034 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12825 0.00000 0.00000 4.12825 0.00000 0.00000 0.00000 4.12825 0.00000 0.00000 4.12825 0.00000 0.00000 0.00000 -8.25651 0.00000 0.00000 -8.25651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51041E+00 :EFG002: EFG = 1.08358 *10**21 V / m**2 V20 TOT/SRF= 0.93841 -0.02970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54179 0.00000 0.00000 -0.54179 0.00000 0.00000 0.00000 -0.54179 0.00000 0.00000 -0.54179 0.00000 0.00000 0.00000 1.08358 0.00000 0.00000 1.08358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32708 *10**21 V / m**2 V20 TOT/SRF= -0.28326 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16354 0.00000 0.00000 0.16354 0.00000 0.00000 0.00000 0.16354 0.00000 0.00000 0.16354 0.00000 0.00000 0.00000 -0.32708 0.00000 0.00000 -0.32708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.686 0.000 0.000 574.686 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117826E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117826E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048853E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868190E-03 :DEN : DENSITY INTEGRALS = -12241.308137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51977 -0.77970 -0.74007 v5,v5c,v5x -1.51977 -0.77970 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846203 -3.3846203 -3.3796170 -3.3796170 -3.3766336 :EIG00006: -3.3755517 -2.0032987 -2.0032769 -2.0032769 -2.0032669 :EIG00011: -2.0032669 -2.0032361 -2.0024042 -2.0023370 -2.0022773 :EIG00016: -2.0021896 -1.4608742 -0.4018240 -0.3578180 -0.3578180 :EIG00021: -0.3150622 -0.1766454 0.1965374 0.2982706 0.3116301 :EIG00026: 0.3116301 0.3519853 0.3780906 0.3780906 0.4541780 :EIG00031: 0.4581259 0.4972424 0.5175066 0.5175066 0.5411416 :EIG00036: 0.6199198 0.7191734 0.7257463 0.7257463 0.7897422 :EIG00041: 0.8522217 0.8795799 0.9022659 0.9596171 0.9596171 :EIG00046: 0.9783531 1.1287759 1.1331274 1.1331274 1.1676116 :EIG00051: 1.1895428 1.1951524 1.1959660 1.1959660 1.2329350 :EIG00056: 1.2329350 1.2870810 1.4078540 1.4078540 1.4771464 :EIG00061: 1.5350725 1.5642117 1.5783543 1.5904252 1.5904252 :EIG00066: 1.6492578 1.8968993 1.9007235 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303364 0.344894 2.00000000 :BAN00027: 27 0.318701 0.361857 2.00000000 :BAN00028: 28 0.335029 0.394259 2.00000000 :BAN00029: 29 0.367826 0.420241 2.00000000 :BAN00030: 30 0.402556 0.457374 2.00000000 :BAN00031: 31 0.411889 0.497338 2.00000000 :BAN00032: 32 0.425906 0.502815 2.00000000 :BAN00033: 33 0.449830 0.531477 1.94047316 :BAN00034: 34 0.462313 0.532225 1.86490485 :BAN00035: 35 0.479244 0.606005 0.12702368 :BAN00036: 36 0.486191 0.632987 0.06759830 :BAN00037: 37 0.561333 0.719173 0.00000000 :BAN00038: 38 0.568685 0.725746 0.00000000 :BAN00039: 39 0.688485 0.842976 0.00000000 :BAN00040: 40 0.754843 0.907321 0.00000000 :BAN00041: 41 0.839286 0.960771 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1990 0.3783 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.221075 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1750 0.0268 2.1248 4.3082 0.0000 1.2816 1.2631 1.1821 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3154 6.0987 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.074425 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5303 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5729 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.284387 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426675263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.20770337 = 26.1850300767 sum_i Sigma_oo(i)*n(i)/2= 81.9889776908 *n/2= 81.9984990453 :EORB -0.70423403675 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326039939 Ry :2S 001: 2S -431.308818648 Ry :2PP001: 2P* -406.201454875 Ry :2P 001: 2P -378.143533429 Ry :3S 001: 3S -90.233190391 Ry :3PP001: 3P* -79.700337438 Ry :3P 001: 3P -74.276908433 Ry :3DD001: 3D* -55.807515203 Ry :3D 001: 3D -54.651507707 Ry :4S 001: 4S -16.878454000 Ry :4PP001: 4P* -13.050362329 Ry :4P 001: 4P -11.920206584 Ry :4DD001: 4D* -5.670467293 Ry :4D 001: 4D -5.478400814 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280369762 Ry :2S 002: 2S -59.205024755 Ry :2PP002: 2P* -50.907188010 Ry :2P 002: 2P -49.989769450 Ry :3S 002: 3S -5.873852616 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.088 0.000 0.000 -453.088 :1S 003: 1S -860.107161063 Ry :2S 003: 2S -108.239812886 Ry :2PP003: 2P* -96.596343902 Ry :2P 003: 2P -93.909062076 Ry :3S 003: 3S -12.996986953 Ry :3PP003: 3P* -9.085958709 Ry :3P 003: 3P -8.716917360 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.909154 0.000000 485343.554834 485746.463989 :RTO002: 2 6.069350 0.000000 15302.945425 15309.014775 :RTO003: 3 40.993841 0.000000 36570.164329 36611.158170 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336854 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347897 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008189 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003126 :DIS : CHARGE DISTANCE ( 0.0008189 for atom 2 spin 1) 0.0004866 :BIG check (qbig,qrms,qtot) 0.273D-03 0.396D-03 0.487D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0001872 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004192 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 14.7773 Expected 0.9990 Next 0.0605 All 16.4790 :INFO : Bounds 0.496D-01 0.200D+00 0.165D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.028 RED 14.777 PRED 0.999 NEXT 0.060 :INFO : DMIXM and Projections 0.496D-01 0.605D-01 :DIRP : |BROYD|= 0.272D-04 |PRATT|= 0.197D-03 ANGLE= 83.8 DEGREES :DIRB : |BROYD|= 0.709D-04 |PRATT|= 0.970D-03 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347887 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026914 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987122 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.598 0.000 0.000 121.598 partial forces TOTAL FORCE 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 0.000 121.598 partial forces TOTAL FORCE WITH 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 121.598000000 partial forces ------- Ba122.scf0 -------- --------- :ITE881:881. 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 = 0.17804E+00 :EFG001: EFG = -8.25606 *10**21 V / m**2 V20 TOT/SRF= -7.14996 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12803 0.00000 0.00000 4.12803 0.00000 0.00000 0.00000 4.12803 0.00000 0.00000 4.12803 0.00000 0.00000 0.00000 -8.25606 0.00000 0.00000 -8.25606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51041E+00 :EFG002: EFG = 1.08306 *10**21 V / m**2 V20 TOT/SRF= 0.93796 -0.02970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54153 0.00000 0.00000 -0.54153 0.00000 0.00000 0.00000 -0.54153 0.00000 0.00000 -0.54153 0.00000 0.00000 0.00000 1.08306 0.00000 0.00000 1.08306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32732 *10**21 V / m**2 V20 TOT/SRF= -0.28347 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16366 0.00000 0.00000 0.16366 0.00000 0.00000 0.00000 0.16366 0.00000 0.00000 0.16366 0.00000 0.00000 0.00000 -0.32732 0.00000 0.00000 -0.32732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.722 0.000 0.000 574.722 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117938E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117938E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048811E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868143E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868143E-03 :DEN : DENSITY INTEGRALS = -12241.307940 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51977 -0.77969 -0.74008 v5,v5c,v5x -1.51977 -0.77969 -0.74008 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846219 -3.3846219 -3.3796186 -3.3796186 -3.3766326 :EIG00006: -3.3755507 -2.0032995 -2.0032776 -2.0032776 -2.0032676 :EIG00011: -2.0032676 -2.0032369 -2.0024050 -2.0023376 -2.0022781 :EIG00016: -2.0021901 -1.4608740 -0.4018239 -0.3578175 -0.3578175 :EIG00021: -0.3150624 -0.1766455 0.1965376 0.2982694 0.3116297 :EIG00026: 0.3116297 0.3519833 0.3780902 0.3780902 0.4541785 :EIG00031: 0.4581261 0.4972403 0.5175062 0.5175062 0.5411397 :EIG00036: 0.6199207 0.7191735 0.7257466 0.7257466 0.7897421 :EIG00041: 0.8522220 0.8795799 0.9022649 0.9596169 0.9596169 :EIG00046: 0.9783539 1.1287760 1.1331278 1.1331278 1.1676118 :EIG00051: 1.1895426 1.1951525 1.1959658 1.1959658 1.2329349 :EIG00056: 1.2329349 1.2870818 1.4078535 1.4078535 1.4771461 :EIG00061: 1.5350722 1.5642113 1.5783535 1.5904252 1.5904252 :EIG00066: 1.6492578 1.8968993 1.9007232 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303363 0.344894 2.00000000 :BAN00027: 27 0.318701 0.361856 2.00000000 :BAN00028: 28 0.335028 0.394259 2.00000000 :BAN00029: 29 0.367825 0.420239 2.00000000 :BAN00030: 30 0.402556 0.457374 2.00000000 :BAN00031: 31 0.411888 0.497336 2.00000000 :BAN00032: 32 0.425906 0.502815 2.00000000 :BAN00033: 33 0.449829 0.531476 1.94047494 :BAN00034: 34 0.462313 0.532225 1.86490070 :BAN00035: 35 0.479243 0.606005 0.12702420 :BAN00036: 36 0.486190 0.632987 0.06760016 :BAN00037: 37 0.561332 0.719174 0.00000000 :BAN00038: 38 0.568684 0.725747 0.00000000 :BAN00039: 39 0.688486 0.842976 0.00000000 :BAN00040: 40 0.754843 0.907322 0.00000000 :BAN00041: 41 0.839286 0.960771 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1990 0.3783 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220959 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1750 0.0268 2.1248 4.3082 0.0000 1.2816 1.2631 1.1821 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3154 6.0987 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.075222 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803836 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5303 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5729 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.284301 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426709061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.20770337 = 26.1850300767 sum_i Sigma_oo(i)*n(i)/2= 81.9889776908 *n/2= 81.9984990453 :EORB -0.70423403675 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326044557 Ry :2S 001: 2S -431.308822520 Ry :2PP001: 2P* -406.201458917 Ry :2P 001: 2P -378.143537413 Ry :3S 001: 3S -90.233192722 Ry :3PP001: 3P* -79.700339843 Ry :3P 001: 3P -74.276910763 Ry :3DD001: 3D* -55.807517742 Ry :3D 001: 3D -54.651510219 Ry :4S 001: 4S -16.878454777 Ry :4PP001: 4P* -13.050363062 Ry :4P 001: 4P -11.920207252 Ry :4DD001: 4D* -5.670467848 Ry :4D 001: 4D -5.478401349 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280368081 Ry :2S 002: 2S -59.205023749 Ry :2PP002: 2P* -50.907186887 Ry :2P 002: 2P -49.989768338 Ry :3S 002: 3S -5.873853281 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.109 0.000 0.000 -453.109 :1S 003: 1S -860.107165710 Ry :2S 003: 2S -108.239816470 Ry :2PP003: 2P* -96.596347700 Ry :2P 003: 2P -93.909065846 Ry :3S 003: 3S -12.996987732 Ry :3PP003: 3P* -9.085959478 Ry :3P 003: 3P -8.716918083 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.909166 0.000000 485343.555193 485746.464359 :RTO002: 2 6.069361 0.000000 15302.945397 15309.014758 :RTO003: 3 40.993829 0.000000 36570.164289 36611.158118 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336932 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347887 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026914 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001702 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008136 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003080 :DIS : CHARGE DISTANCE ( 0.0008136 for atom 2 spin 1) 0.0004827 :BIG check (qbig,qrms,qtot) 0.271D-03 0.393D-03 0.483D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66624 DISTAN 0.0001868 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004183 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 0.9978 Expected 0.0605 Next 0.0307 All 0.9977 :INFO : Bounds 0.497D-01 0.200D+00 0.326D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.008 RED 0.998 PRED 0.060 NEXT 0.031 :INFO : DMIXM and Projections 0.497D-01 0.307D-01 :DIRP : |BROYD|= 0.279D-03 |PRATT|= 0.196D-03 ANGLE= 86.4 DEGREES :DIRB : |BROYD|= 0.556D-03 |PRATT|= 0.970D-03 ANGLE= 94.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347941 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987124 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.613 0.000 0.000 121.613 partial forces TOTAL FORCE 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 0.000 121.613 partial forces TOTAL FORCE WITH 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 121.613000000 partial forces ------- Ba122.scf0 -------- --------- :ITE882:882. 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 = 0.17805E+00 :EFG001: EFG = -8.26021 *10**21 V / m**2 V20 TOT/SRF= -7.15355 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13010 0.00000 0.00000 4.13010 0.00000 0.00000 0.00000 4.13010 0.00000 0.00000 4.13010 0.00000 0.00000 0.00000 -8.26021 0.00000 0.00000 -8.26021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.08422 *10**21 V / m**2 V20 TOT/SRF= 0.93896 -0.02969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54211 0.00000 0.00000 -0.54211 0.00000 0.00000 0.00000 -0.54211 0.00000 0.00000 -0.54211 0.00000 0.00000 0.00000 1.08422 0.00000 0.00000 1.08422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.32537 *10**21 V / m**2 V20 TOT/SRF= -0.28177 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16268 0.00000 0.00000 0.16268 0.00000 0.00000 0.00000 0.16268 0.00000 0.00000 0.16268 0.00000 0.00000 0.00000 -0.32537 0.00000 0.00000 -0.32537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.466 0.000 0.000 574.466 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116468E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116468E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048967E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868261E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868261E-03 :DEN : DENSITY INTEGRALS = -12241.309578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51978 -0.77971 -0.74007 v5,v5c,v5x -1.51978 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846207 -3.3846207 -3.3796174 -3.3796174 -3.3766389 :EIG00006: -3.3755571 -2.0032954 -2.0032752 -2.0032752 -2.0032652 :EIG00011: -2.0032652 -2.0032328 -2.0024009 -2.0023357 -2.0022740 :EIG00016: -2.0021883 -1.4608702 -0.4018201 -0.3578163 -0.3578163 :EIG00021: -0.3150637 -0.1766473 0.1965329 0.2982715 0.3116299 :EIG00026: 0.3116299 0.3519882 0.3780901 0.3780901 0.4541744 :EIG00031: 0.4581240 0.4972440 0.5175066 0.5175066 0.5411429 :EIG00036: 0.6199168 0.7191685 0.7257423 0.7257423 0.7897421 :EIG00041: 0.8522207 0.8795805 0.9022674 0.9596198 0.9596198 :EIG00046: 0.9783514 1.1287767 1.1331294 1.1331294 1.1676166 :EIG00051: 1.1895481 1.1951571 1.1959720 1.1959720 1.2329345 :EIG00056: 1.2329345 1.2870739 1.4078576 1.4078576 1.4771474 :EIG00061: 1.5350747 1.5642156 1.5783565 1.5904271 1.5904271 :EIG00066: 1.6492601 1.8968988 1.9007229 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303363 0.344894 2.00000000 :BAN00027: 27 0.318701 0.361857 2.00000000 :BAN00028: 28 0.335029 0.394261 2.00000000 :BAN00029: 29 0.367825 0.420242 2.00000000 :BAN00030: 30 0.402557 0.457372 2.00000000 :BAN00031: 31 0.411891 0.497339 2.00000000 :BAN00032: 32 0.425904 0.502813 2.00000000 :BAN00033: 33 0.449831 0.531477 1.94046652 :BAN00034: 34 0.462311 0.532225 1.86491660 :BAN00035: 35 0.479243 0.606001 0.12702178 :BAN00036: 36 0.486191 0.632983 0.06759510 :BAN00037: 37 0.561332 0.719169 0.00000000 :BAN00038: 38 0.568685 0.725742 0.00000000 :BAN00039: 39 0.688482 0.842977 0.00000000 :BAN00040: 40 0.754841 0.907319 0.00000000 :BAN00041: 41 0.839284 0.960769 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1990 0.3783 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222095 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034556 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1750 0.0268 2.1248 4.3082 0.0000 1.2816 1.2631 1.1821 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3154 6.0987 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.072901 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5729 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.285069 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426651911 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.20770337 = 26.1850300767 sum_i Sigma_oo(i)*n(i)/2= 81.9889776908 *n/2= 81.9984990453 :EORB -0.70423403675 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325992838 Ry :2S 001: 2S -431.308778026 Ry :2PP001: 2P* -406.201412759 Ry :2P 001: 2P -378.143491816 Ry :3S 001: 3S -90.233163378 Ry :3PP001: 3P* -79.700309774 Ry :3P 001: 3P -74.276881431 Ry :3DD001: 3D* -55.807486352 Ry :3D 001: 3D -54.651479092 Ry :4S 001: 4S -16.878440757 Ry :4PP001: 4P* -13.050349474 Ry :4P 001: 4P -11.920194299 Ry :4DD001: 4D* -5.670456015 Ry :4D 001: 4D -5.478389710 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280391565 Ry :2S 002: 2S -59.205041503 Ry :2PP002: 2P* -50.907205674 Ry :2P 002: 2P -49.989787032 Ry :3S 002: 3S -5.873855301 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.955 0.000 0.000 -452.955 :1S 003: 1S -860.107124254 Ry :2S 003: 2S -108.239785280 Ry :2PP003: 2P* -96.596314426 Ry :2P 003: 2P -93.909032844 Ry :3S 003: 3S -12.996983932 Ry :3PP003: 3P* -9.085955771 Ry :3P 003: 3P -8.716914820 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908686 0.000000 485343.551678 485746.460363 :RTO002: 2 6.069284 0.000000 15302.945652 15309.014936 :RTO003: 3 40.994010 0.000000 36570.164882 36611.158892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507448 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347941 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001541 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003525 :DIS : CHARGE DISTANCE ( 0.0008222 for atom 2 spin 1) 0.0005007 :BIG check (qbig,qrms,qtot) 0.274D-03 0.403D-03 0.501D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66642 DISTAN 0.0001880 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004206 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 1.0059 Expected 0.0307 Next 0.0286 All 1.0056 :INFO : Bounds 0.495D-01 0.200D+00 0.350D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 3.987 RED 1.006 PRED 0.031 NEXT 0.029 :INFO : DMIXM and Projections 0.495D-01 0.286D-01 :DIRP : |BROYD|= 0.181D-04 |PRATT|= 0.195D-03 ANGLE= 102.1 DEGREES :DIRB : |BROYD|= 0.386D-04 |PRATT|= 0.969D-03 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347935 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026708 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987119 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.511 0.000 0.000 121.511 partial forces TOTAL FORCE 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 0.000 121.511 partial forces TOTAL FORCE WITH 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 121.511000000 partial forces ------- Ba122.scf0 -------- --------- :ITE883:883. 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 = 0.17805E+00 :EFG001: EFG = -8.26057 *10**21 V / m**2 V20 TOT/SRF= -7.15386 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13028 0.00000 0.00000 4.13028 0.00000 0.00000 0.00000 4.13028 0.00000 0.00000 4.13028 0.00000 0.00000 0.00000 -8.26057 0.00000 0.00000 -8.26057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.08436 *10**21 V / m**2 V20 TOT/SRF= 0.93908 -0.02969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54218 0.00000 0.00000 -0.54218 0.00000 0.00000 0.00000 -0.54218 0.00000 0.00000 -0.54218 0.00000 0.00000 0.00000 1.08436 0.00000 0.00000 1.08436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.32527 *10**21 V / m**2 V20 TOT/SRF= -0.28170 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16264 0.00000 0.00000 0.16264 0.00000 0.00000 0.00000 0.16264 0.00000 0.00000 0.16264 0.00000 0.00000 0.00000 -0.32527 0.00000 0.00000 -0.32527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.504 0.000 0.000 574.504 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116398E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116398E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049012E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868294E-03 :DEN : DENSITY INTEGRALS = -12241.309571 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51978 -0.77971 -0.74007 v5,v5c,v5x -1.51978 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846207 -3.3846207 -3.3796174 -3.3796174 -3.3766400 :EIG00006: -3.3755582 -2.0032957 -2.0032755 -2.0032755 -2.0032655 :EIG00011: -2.0032655 -2.0032331 -2.0024012 -2.0023361 -2.0022743 :EIG00016: -2.0021887 -1.4608696 -0.4018197 -0.3578156 -0.3578156 :EIG00021: -0.3150640 -0.1766475 0.1965330 0.2982715 0.3116294 :EIG00026: 0.3116294 0.3519881 0.3780897 0.3780897 0.4541739 :EIG00031: 0.4581232 0.4972440 0.5175061 0.5175061 0.5411430 :EIG00036: 0.6199173 0.7191686 0.7257422 0.7257422 0.7897420 :EIG00041: 0.8522210 0.8795802 0.9022671 0.9596200 0.9596200 :EIG00046: 0.9783521 1.1287764 1.1331300 1.1331300 1.1676171 :EIG00051: 1.1895484 1.1951577 1.1959724 1.1959724 1.2329345 :EIG00056: 1.2329345 1.2870741 1.4078578 1.4078578 1.4771473 :EIG00061: 1.5350748 1.5642156 1.5783563 1.5904273 1.5904273 :EIG00066: 1.6492603 1.8968983 1.9007227 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303363 0.344893 2.00000000 :BAN00027: 27 0.318701 0.361857 2.00000000 :BAN00028: 28 0.335029 0.394261 2.00000000 :BAN00029: 29 0.367825 0.420242 2.00000000 :BAN00030: 30 0.402557 0.457371 2.00000000 :BAN00031: 31 0.411890 0.497339 2.00000000 :BAN00032: 32 0.425903 0.502813 2.00000000 :BAN00033: 33 0.449830 0.531477 1.94046701 :BAN00034: 34 0.462311 0.532225 1.86491811 :BAN00035: 35 0.479242 0.606001 0.12702116 :BAN00036: 36 0.486190 0.632983 0.06759373 :BAN00037: 37 0.561332 0.719169 0.00000000 :BAN00038: 38 0.568684 0.725742 0.00000000 :BAN00039: 39 0.688483 0.842976 0.00000000 :BAN00040: 40 0.754841 0.907319 0.00000000 :BAN00041: 41 0.839284 0.960770 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1990 0.3783 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222107 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1750 0.0268 2.1248 4.3082 0.0000 1.2816 1.2631 1.1820 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3154 6.0987 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.072541 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5729 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.285070 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426666007 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.20770337 = 26.1850300767 sum_i Sigma_oo(i)*n(i)/2= 81.9889776908 *n/2= 81.9984990453 :EORB -0.70423403675 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325992112 Ry :2S 001: 2S -431.308777324 Ry :2PP001: 2P* -406.201412048 Ry :2P 001: 2P -378.143491108 Ry :3S 001: 3S -90.233162782 Ry :3PP001: 3P* -79.700309174 Ry :3P 001: 3P -74.276880835 Ry :3DD001: 3D* -55.807485741 Ry :3D 001: 3D -54.651478483 Ry :4S 001: 4S -16.878440237 Ry :4PP001: 4P* -13.050348953 Ry :4P 001: 4P -11.920193778 Ry :4DD001: 4D* -5.670455486 Ry :4D 001: 4D -5.478389181 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280391833 Ry :2S 002: 2S -59.205041635 Ry :2PP002: 2P* -50.907205822 Ry :2P 002: 2P -49.989787178 Ry :3S 002: 3S -5.873855632 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.976 0.000 0.000 -452.976 :1S 003: 1S -860.107124810 Ry :2S 003: 2S -108.239785837 Ry :2PP003: 2P* -96.596314986 Ry :2P 003: 2P -93.909033403 Ry :3S 003: 3S -12.996984270 Ry :3PP003: 3P* -9.085956104 Ry :3P 003: 3P -8.716915147 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908658 0.000000 485343.551662 485746.460320 :RTO002: 2 6.069289 0.000000 15302.945642 15309.014931 :RTO003: 3 40.994013 0.000000 36570.164975 36611.158988 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347935 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026708 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001521 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008196 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003513 :DIS : CHARGE DISTANCE ( 0.0008196 for atom 2 spin 1) 0.0004988 :BIG check (qbig,qrms,qtot) 0.273D-03 0.402D-03 0.499D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66644 DISTAN 0.0001882 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004209 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 1.0009 Expected 0.0286 Next 0.0238 All 1.0008 :INFO : Bounds 0.494D-01 0.200D+00 0.421D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 3.967 RED 1.001 PRED 0.029 NEXT 0.024 :INFO : DMIXM and Projections 0.494D-01 0.238D-01 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.194D-03 ANGLE= 99.5 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.969D-03 ANGLE= 127.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347910 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026729 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987120 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.528 0.000 0.000 121.528 partial forces TOTAL FORCE 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 0.000 121.528 partial forces TOTAL FORCE WITH 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 121.528000000 partial forces ------- Ba122.scf0 -------- --------- :ITE884:884. 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 = 0.17805E+00 :EFG001: EFG = -8.26256 *10**21 V / m**2 V20 TOT/SRF= -7.15559 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13128 0.00000 0.00000 4.13128 0.00000 0.00000 0.00000 4.13128 0.00000 0.00000 4.13128 0.00000 0.00000 0.00000 -8.26256 0.00000 0.00000 -8.26256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51041E+00 :EFG002: EFG = 1.08448 *10**21 V / m**2 V20 TOT/SRF= 0.93919 -0.02969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54224 0.00000 0.00000 -0.54224 0.00000 0.00000 0.00000 -0.54224 0.00000 0.00000 -0.54224 0.00000 0.00000 0.00000 1.08448 0.00000 0.00000 1.08448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.32484 *10**21 V / m**2 V20 TOT/SRF= -0.28132 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16242 0.00000 0.00000 0.16242 0.00000 0.00000 0.00000 0.16242 0.00000 0.00000 0.16242 0.00000 0.00000 0.00000 -0.32484 0.00000 0.00000 -0.32484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.714 0.000 0.000 574.714 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115952E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049236E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868429E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868429E-03 :DEN : DENSITY INTEGRALS = -12241.309535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51978 -0.77970 -0.74007 v5,v5c,v5x -1.51978 -0.77970 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846201 -3.3846201 -3.3796168 -3.3796168 -3.3766427 :EIG00006: -3.3755609 -2.0032979 -2.0032779 -2.0032779 -2.0032679 :EIG00011: -2.0032679 -2.0032353 -2.0024034 -2.0023386 -2.0022765 :EIG00016: -2.0021912 -1.4608665 -0.4018174 -0.3578122 -0.3578122 :EIG00021: -0.3150655 -0.1766482 0.1965332 0.2982712 0.3116276 :EIG00026: 0.3116276 0.3519875 0.3780881 0.3780881 0.4541728 :EIG00031: 0.4581208 0.4972445 0.5175048 0.5175048 0.5411433 :EIG00036: 0.6199198 0.7191690 0.7257422 0.7257422 0.7897411 :EIG00041: 0.8522224 0.8795792 0.9022658 0.9596213 0.9596213 :EIG00046: 0.9783557 1.1287754 1.1331330 1.1331330 1.1676199 :EIG00051: 1.1895499 1.1951602 1.1959742 1.1959742 1.2329345 :EIG00056: 1.2329345 1.2870756 1.4078582 1.4078582 1.4771465 :EIG00061: 1.5350751 1.5642153 1.5783555 1.5904287 1.5904287 :EIG00066: 1.6492613 1.8968958 1.9007214 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303361 0.344892 2.00000000 :BAN00027: 27 0.318700 0.361856 2.00000000 :BAN00028: 28 0.335027 0.394259 2.00000000 :BAN00029: 29 0.367824 0.420241 2.00000000 :BAN00030: 30 0.402555 0.457369 2.00000000 :BAN00031: 31 0.411888 0.497340 2.00000000 :BAN00032: 32 0.425903 0.502814 2.00000000 :BAN00033: 33 0.449829 0.531475 1.94046911 :BAN00034: 34 0.462309 0.532224 1.86492251 :BAN00035: 35 0.479240 0.606002 0.12701877 :BAN00036: 36 0.486190 0.632984 0.06758961 :BAN00037: 37 0.561331 0.719169 0.00000000 :BAN00038: 38 0.568684 0.725742 0.00000000 :BAN00039: 39 0.688485 0.842976 0.00000000 :BAN00040: 40 0.754843 0.907322 0.00000000 :BAN00041: 41 0.839286 0.960771 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1990 0.3783 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222160 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1750 0.0268 2.1248 4.3082 0.0000 1.2816 1.2631 1.1820 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3154 6.0987 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.071442 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5729 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.285091 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426724135 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.20770337 = 26.1850300767 sum_i Sigma_oo(i)*n(i)/2= 81.9889776908 *n/2= 81.9984990453 :EORB -0.70423403675 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325989630 Ry :2S 001: 2S -431.308774789 Ry :2PP001: 2P* -406.201409498 Ry :2P 001: 2P -378.143488562 Ry :3S 001: 3S -90.233160516 Ry :3PP001: 3P* -79.700306897 Ry :3P 001: 3P -74.276878568 Ry :3DD001: 3D* -55.807483430 Ry :3D 001: 3D -54.651476177 Ry :4S 001: 4S -16.878438031 Ry :4PP001: 4P* -13.050346727 Ry :4P 001: 4P -11.920191536 Ry :4DD001: 4D* -5.670453167 Ry :4D 001: 4D -5.478386854 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280390133 Ry :2S 002: 2S -59.205039539 Ry :2PP002: 2P* -50.907203745 Ry :2P 002: 2P -49.989785101 Ry :3S 002: 3S -5.873855904 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.097 0.000 0.000 -453.097 :1S 003: 1S -860.107129348 Ry :2S 003: 2S -108.239790155 Ry :2PP003: 2P* -96.596319362 Ry :2P 003: 2P -93.909037770 Ry :3S 003: 3S -12.996986789 Ry :3PP003: 3P* -9.085958586 Ry :3P 003: 3P -8.716917583 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908564 0.000000 485343.551654 485746.460218 :RTO002: 2 6.069314 0.000000 15302.945562 15309.014876 :RTO003: 3 40.994038 0.000000 36570.165542 36611.159580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507238 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699717 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336853 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030508 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347910 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026729 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008149 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003469 :DIS : CHARGE DISTANCE ( 0.0008149 for atom 2 spin 1) 0.0004932 :BIG check (qbig,qrms,qtot) 0.272D-03 0.399D-03 0.493D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66651 DISTAN 0.0001891 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004234 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 1.0054 Expected 0.0238 Next 0.0160 All 1.0058 :INFO : Bounds 0.491D-01 0.200D+00 0.624D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.948 RED 1.005 PRED 0.024 NEXT 0.016 :INFO : DMIXM and Projections 0.491D-01 0.160D-01 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.193D-03 ANGLE= 95.2 DEGREES :DIRB : |BROYD|= 0.260D-03 |PRATT|= 0.969D-03 ANGLE= 123.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552723 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347906 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987122 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.617 0.000 0.000 121.617 partial forces TOTAL FORCE 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 0.000 121.617 partial forces TOTAL FORCE WITH 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 121.617000000 partial forces ------- Ba122.scf0 -------- --------- :ITE885:885. 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 = 0.17805E+00 :EFG001: EFG = -8.26553 *10**21 V / m**2 V20 TOT/SRF= -7.15816 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13276 0.00000 0.00000 4.13276 0.00000 0.00000 0.00000 4.13276 0.00000 0.00000 4.13276 0.00000 0.00000 0.00000 -8.26553 0.00000 0.00000 -8.26553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51041E+00 :EFG002: EFG = 1.08342 *10**21 V / m**2 V20 TOT/SRF= 0.93827 -0.02969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54171 0.00000 0.00000 -0.54171 0.00000 0.00000 0.00000 -0.54171 0.00000 0.00000 -0.54171 0.00000 0.00000 0.00000 1.08342 0.00000 0.00000 1.08342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.32421 *10**21 V / m**2 V20 TOT/SRF= -0.28078 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16211 0.00000 0.00000 0.16211 0.00000 0.00000 0.00000 0.16211 0.00000 0.00000 0.16211 0.00000 0.00000 0.00000 -0.32421 0.00000 0.00000 -0.32421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.903 0.000 0.000 574.903 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115091E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115091E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049459E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868502E-03 :DEN : DENSITY INTEGRALS = -12241.309730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51978 -0.77970 -0.74007 v5,v5c,v5x -1.51978 -0.77970 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07962 -0.76239 v5,v5c,v5x -1.84201 -1.07962 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846182 -3.3846182 -3.3796149 -3.3796149 -3.3766399 :EIG00006: -3.3755581 -2.0033007 -2.0032812 -2.0032812 -2.0032713 :EIG00011: -2.0032713 -2.0032381 -2.0024063 -2.0023421 -2.0022793 :EIG00016: -2.0021947 -1.4608632 -0.4018149 -0.3578089 -0.3578089 :EIG00021: -0.3150675 -0.1766496 0.1965330 0.2982709 0.3116279 :EIG00026: 0.3116279 0.3519877 0.3780875 0.3780875 0.4541742 :EIG00031: 0.4581222 0.4972455 0.5175060 0.5175060 0.5411444 :EIG00036: 0.6199218 0.7191685 0.7257432 0.7257432 0.7897399 :EIG00041: 0.8522239 0.8795796 0.9022648 0.9596228 0.9596228 :EIG00046: 0.9783589 1.1287755 1.1331359 1.1331359 1.1676228 :EIG00051: 1.1895519 1.1951628 1.1959764 1.1959764 1.2329343 :EIG00056: 1.2329343 1.2870759 1.4078588 1.4078588 1.4771458 :EIG00061: 1.5350754 1.5642156 1.5783555 1.5904303 1.5904303 :EIG00066: 1.6492625 1.8968930 1.9007197 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303361 0.344892 2.00000000 :BAN00027: 27 0.318700 0.361856 2.00000000 :BAN00028: 28 0.335027 0.394259 2.00000000 :BAN00029: 29 0.367823 0.420242 2.00000000 :BAN00030: 30 0.402556 0.457370 2.00000000 :BAN00031: 31 0.411889 0.497341 2.00000000 :BAN00032: 32 0.425904 0.502814 2.00000000 :BAN00033: 33 0.449830 0.531476 1.94046873 :BAN00034: 34 0.462311 0.532224 1.86492171 :BAN00035: 35 0.479242 0.606004 0.12701802 :BAN00036: 36 0.486191 0.632986 0.06759155 :BAN00037: 37 0.561332 0.719168 0.00000000 :BAN00038: 38 0.568685 0.725743 0.00000000 :BAN00039: 39 0.688487 0.842976 0.00000000 :BAN00040: 40 0.754845 0.907324 0.00000000 :BAN00041: 41 0.839288 0.960772 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1990 0.3783 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222395 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1750 0.0268 2.1248 4.3082 0.0000 1.2816 1.2631 1.1820 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3154 6.0987 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.071741 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5729 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.285256 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426735808 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.20770337 = 26.1850300767 sum_i Sigma_oo(i)*n(i)/2= 81.9889776908 *n/2= 81.9984990453 :EORB -0.70423403675 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325982626 Ry :2S 001: 2S -431.308768435 Ry :2PP001: 2P* -406.201402954 Ry :2P 001: 2P -378.143482079 Ry :3S 001: 3S -90.233156099 Ry :3PP001: 3P* -79.700302390 Ry :3P 001: 3P -74.276874152 Ry :3DD001: 3D* -55.807478740 Ry :3D 001: 3D -54.651471520 Ry :4S 001: 4S -16.878435275 Ry :4PP001: 4P* -13.050343988 Ry :4P 001: 4P -11.920188839 Ry :4DD001: 4D* -5.670450469 Ry :4D 001: 4D -5.478384164 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280385924 Ry :2S 002: 2S -59.205034614 Ry :2PP002: 2P* -50.907198897 Ry :2P 002: 2P -49.989780247 Ry :3S 002: 3S -5.873853394 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.205 0.000 0.000 -453.205 :1S 003: 1S -860.107130703 Ry :2S 003: 2S -108.239792398 Ry :2PP003: 2P* -96.596321434 Ry :2P 003: 2P -93.909039863 Ry :3S 003: 3S -12.996990100 Ry :3PP003: 3P* -9.085961862 Ry :3P 003: 3P -8.716920854 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908526 0.000000 485343.551285 485746.459811 :RTO002: 2 6.069326 0.000000 15302.945455 15309.014782 :RTO003: 3 40.994106 0.000000 36570.166388 36611.160494 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699681 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336746 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030595 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552723 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347906 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008300 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003541 :DIS : CHARGE DISTANCE ( 0.0008300 for atom 2 spin 1) 0.0005005 :BIG check (qbig,qrms,qtot) 0.277D-03 0.406D-03 0.500D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66663 DISTAN 0.0001902 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004281 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 1.0084 Expected 0.0160 Next 0.0153 All 1.0108 :INFO : Bounds 0.486D-01 0.200D+00 0.652D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 3.929 RED 1.008 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.486D-01 0.153D-01 :DIRP : |BROYD|= 0.170D-04 |PRATT|= 0.191D-03 ANGLE= 100.4 DEGREES :DIRB : |BROYD|= 0.305D-04 |PRATT|= 0.969D-03 ANGLE= 129.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347907 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987120 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.698 0.000 0.000 121.698 partial forces TOTAL FORCE 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 0.000 121.698 partial forces TOTAL FORCE WITH 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 121.698000000 partial forces ------- Ba122.scf0 -------- --------- :ITE886:886. 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 = 0.17805E+00 :EFG001: EFG = -8.26582 *10**21 V / m**2 V20 TOT/SRF= -7.15841 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13291 0.00000 0.00000 4.13291 0.00000 0.00000 0.00000 4.13291 0.00000 0.00000 4.13291 0.00000 0.00000 0.00000 -8.26582 0.00000 0.00000 -8.26582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51041E+00 :EFG002: EFG = 1.08329 *10**21 V / m**2 V20 TOT/SRF= 0.93815 -0.02969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54164 0.00000 0.00000 -0.54164 0.00000 0.00000 0.00000 -0.54164 0.00000 0.00000 -0.54164 0.00000 0.00000 0.00000 1.08329 0.00000 0.00000 1.08329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.32418 *10**21 V / m**2 V20 TOT/SRF= -0.28075 -0.00706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16209 0.00000 0.00000 0.16209 0.00000 0.00000 0.00000 0.16209 0.00000 0.00000 0.16209 0.00000 0.00000 0.00000 -0.32418 0.00000 0.00000 -0.32418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.908 0.000 0.000 574.908 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114999E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114999E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049482E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868505E-03 :DEN : DENSITY INTEGRALS = -12241.309739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51978 -0.77970 -0.74007 v5,v5c,v5x -1.51978 -0.77970 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07962 -0.76239 v5,v5c,v5x -1.84201 -1.07962 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846179 -3.3846179 -3.3796146 -3.3796146 -3.3766394 :EIG00006: -3.3755576 -2.0033007 -2.0032813 -2.0032813 -2.0032713 :EIG00011: -2.0032713 -2.0032381 -2.0024063 -2.0023422 -2.0022794 :EIG00016: -2.0021948 -1.4608633 -0.4018149 -0.3578091 -0.3578091 :EIG00021: -0.3150675 -0.1766496 0.1965330 0.2982710 0.3116281 :EIG00026: 0.3116281 0.3519879 0.3780877 0.3780877 0.4541745 :EIG00031: 0.4581225 0.4972458 0.5175063 0.5175063 0.5411447 :EIG00036: 0.6199217 0.7191685 0.7257433 0.7257433 0.7897399 :EIG00041: 0.8522239 0.8795797 0.9022648 0.9596228 0.9596228 :EIG00046: 0.9783588 1.1287756 1.1331358 1.1331358 1.1676227 :EIG00051: 1.1895518 1.1951626 1.1959763 1.1959763 1.2329344 :EIG00056: 1.2329344 1.2870758 1.4078588 1.4078588 1.4771458 :EIG00061: 1.5350754 1.5642157 1.5783556 1.5904303 1.5904303 :EIG00066: 1.6492624 1.8968928 1.9007196 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303362 0.344892 2.00000000 :BAN00027: 27 0.318700 0.361856 2.00000000 :BAN00028: 28 0.335027 0.394260 2.00000000 :BAN00029: 29 0.367823 0.420242 2.00000000 :BAN00030: 30 0.402556 0.457370 2.00000000 :BAN00031: 31 0.411889 0.497341 2.00000000 :BAN00032: 32 0.425904 0.502814 2.00000000 :BAN00033: 33 0.449831 0.531476 1.94046839 :BAN00034: 34 0.462311 0.532225 1.86492153 :BAN00035: 35 0.479242 0.606004 0.12701812 :BAN00036: 36 0.486191 0.632986 0.06759195 :BAN00037: 37 0.561333 0.719168 0.00000000 :BAN00038: 38 0.568685 0.725743 0.00000000 :BAN00039: 39 0.688487 0.842976 0.00000000 :BAN00040: 40 0.754845 0.907323 0.00000000 :BAN00041: 41 0.839288 0.960772 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1990 0.3783 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222431 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034559 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1750 0.0268 2.1248 4.3082 0.0000 1.2816 1.2631 1.1820 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3154 6.0987 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.071817 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5729 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.285274 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999996 :SUM : SUM OF EIGENVALUES = -77.426727888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.20770337 = 26.1850300767 sum_i Sigma_oo(i)*n(i)/2= 81.9889776908 *n/2= 81.9984990453 :EORB -0.70423403675 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325982544 Ry :2S 001: 2S -431.308768394 Ry :2PP001: 2P* -406.201402899 Ry :2P 001: 2P -378.143482029 Ry :3S 001: 3S -90.233156206 Ry :3PP001: 3P* -79.700302490 Ry :3P 001: 3P -74.276874259 Ry :3DD001: 3D* -55.807478825 Ry :3D 001: 3D -54.651471608 Ry :4S 001: 4S -16.878435503 Ry :4PP001: 4P* -13.050344216 Ry :4P 001: 4P -11.920189069 Ry :4DD001: 4D* -5.670450694 Ry :4D 001: 4D -5.478384390 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280385781 Ry :2S 002: 2S -59.205034332 Ry :2PP002: 2P* -50.907198636 Ry :2P 002: 2P -49.989779985 Ry :3S 002: 3S -5.873853029 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.207 0.000 0.000 -453.207 :1S 003: 1S -860.107130510 Ry :2S 003: 2S -108.239792307 Ry :2PP003: 2P* -96.596321323 Ry :2P 003: 2P -93.909039754 Ry :3S 003: 3S -12.996990187 Ry :3PP003: 3P* -9.085961946 Ry :3P 003: 3P -8.716920940 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908549 0.000000 485343.551258 485746.459807 :RTO002: 2 6.069325 0.000000 15302.945452 15309.014776 :RTO003: 3 40.994109 0.000000 36570.166473 36611.160582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699687 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030604 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347907 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008317 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003549 :DIS : CHARGE DISTANCE ( 0.0008317 for atom 2 spin 1) 0.0005015 :BIG check (qbig,qrms,qtot) 0.277D-03 0.407D-03 0.501D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66664 DISTAN 0.0001904 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004286 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 1.0011 Expected 0.0153 Next 0.0096 All 1.0013 :INFO : Bounds 0.486D-01 0.200D+00 0.105D+02 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 3.911 RED 1.001 PRED 0.015 NEXT 0.010 :INFO : DMIXM and Projections 0.486D-01 0.957D-02 :DIRP : |BROYD|= 0.868D-04 |PRATT|= 0.190D-03 ANGLE= 121.5 DEGREES :DIRB : |BROYD|= 0.270D-03 |PRATT|= 0.969D-03 ANGLE= 143.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347930 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987119 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.701 0.000 0.000 121.701 partial forces TOTAL FORCE 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 0.000 121.701 partial forces TOTAL FORCE WITH 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 121.701000000 partial forces ------- Ba122.scf0 -------- --------- :ITE887:887. 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 = 0.17805E+00 :EFG001: EFG = -8.26711 *10**21 V / m**2 V20 TOT/SRF= -7.15953 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13356 0.00000 0.00000 4.13356 0.00000 0.00000 0.00000 4.13356 0.00000 0.00000 4.13356 0.00000 0.00000 0.00000 -8.26711 0.00000 0.00000 -8.26711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.08336 *10**21 V / m**2 V20 TOT/SRF= 0.93821 -0.02968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54168 0.00000 0.00000 -0.54168 0.00000 0.00000 0.00000 -0.54168 0.00000 0.00000 -0.54168 0.00000 0.00000 0.00000 1.08336 0.00000 0.00000 1.08336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.32448 *10**21 V / m**2 V20 TOT/SRF= -0.28101 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16224 0.00000 0.00000 0.16224 0.00000 0.00000 0.00000 0.16224 0.00000 0.00000 0.16224 0.00000 0.00000 0.00000 -0.32448 0.00000 0.00000 -0.32448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.776 0.000 0.000 574.776 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114634E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049709E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049709E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868578E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868578E-03 :DEN : DENSITY INTEGRALS = -12241.309481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51978 -0.77971 -0.74007 v5,v5c,v5x -1.51978 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07962 -0.76239 v5,v5c,v5x -1.84201 -1.07962 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846131 -3.3846131 -3.3796098 -3.3796098 -3.3766368 :EIG00006: -3.3755550 -2.0032977 -2.0032782 -2.0032782 -2.0032682 :EIG00011: -2.0032682 -2.0032351 -2.0024033 -2.0023391 -2.0022764 :EIG00016: -2.0021916 -1.4608705 -0.4018197 -0.3578161 -0.3578161 :EIG00021: -0.3150638 -0.1766474 0.1965344 0.2982754 0.3116318 :EIG00026: 0.3116318 0.3519936 0.3780912 0.3780912 0.4541756 :EIG00031: 0.4581250 0.4972515 0.5175097 0.5175097 0.5411499 :EIG00036: 0.6199165 0.7191702 0.7257446 0.7257446 0.7897406 :EIG00041: 0.8522212 0.8795805 0.9022681 0.9596212 0.9596212 :EIG00046: 0.9783531 1.1287755 1.1331292 1.1331292 1.1676156 :EIG00051: 1.1895469 1.1951556 1.1959707 1.1959707 1.2329353 :EIG00056: 1.2329353 1.2870741 1.4078574 1.4078574 1.4771474 :EIG00061: 1.5350743 1.5642157 1.5783587 1.5904275 1.5904275 :EIG00066: 1.6492588 1.8968928 1.9007210 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303365 0.344894 2.00000000 :BAN00027: 27 0.318704 0.361859 2.00000000 :BAN00028: 28 0.335031 0.394264 2.00000000 :BAN00029: 29 0.367827 0.420247 2.00000000 :BAN00030: 30 0.402560 0.457373 2.00000000 :BAN00031: 31 0.411893 0.497347 2.00000000 :BAN00032: 32 0.425907 0.502814 2.00000000 :BAN00033: 33 0.449835 0.531480 1.94046285 :BAN00034: 34 0.462314 0.532228 1.86492542 :BAN00035: 35 0.479246 0.606003 0.12701982 :BAN00036: 36 0.486195 0.632986 0.06759191 :BAN00037: 37 0.561336 0.719170 0.00000000 :BAN00038: 38 0.568689 0.725745 0.00000000 :BAN00039: 39 0.688483 0.842976 0.00000000 :BAN00040: 40 0.754842 0.907320 0.00000000 :BAN00041: 41 0.839285 0.960770 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00834 :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 = 0.60075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1990 0.3783 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222680 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034526 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1750 0.0268 2.1248 4.3082 0.0000 1.2816 1.2630 1.1820 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3154 6.0987 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.071296 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803870 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5729 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.285275 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426573231 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.20770337 = 26.1850300767 sum_i Sigma_oo(i)*n(i)/2= 81.9889776908 *n/2= 81.9984990453 :EORB -0.70423403675 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325995981 Ry :2S 001: 2S -431.308780967 Ry :2PP001: 2P* -406.201415644 Ry :2P 001: 2P -378.143494714 Ry :3S 001: 3S -90.233167383 Ry :3PP001: 3P* -79.700313736 Ry :3P 001: 3P -74.276885435 Ry :3DD001: 3D* -55.807490182 Ry :3D 001: 3D -54.651482940 Ry :4S 001: 4S -16.878445171 Ry :4PP001: 4P* -13.050353824 Ry :4P 001: 4P -11.920198600 Ry :4DD001: 4D* -5.670460033 Ry :4D 001: 4D -5.478393701 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280387111 Ry :2S 002: 2S -59.205034184 Ry :2PP002: 2P* -50.907198740 Ry :2P 002: 2P -49.989780066 Ry :3S 002: 3S -5.873849132 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.138 0.000 0.000 -453.138 :1S 003: 1S -860.107129002 Ry :2S 003: 2S -108.239790398 Ry :2PP003: 2P* -96.596319495 Ry :2P 003: 2P -93.909037915 Ry :3S 003: 3S -12.996987088 Ry :3PP003: 3P* -9.085958843 Ry :3P 003: 3P -8.716917816 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.909063 0.000000 485343.551623 485746.460686 :RTO002: 2 6.069290 0.000000 15302.945510 15309.014800 :RTO003: 3 40.994041 0.000000 36570.166857 36611.160898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699855 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336397 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030614 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347930 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008547 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003511 :DIS : CHARGE DISTANCE ( 0.0008547 for atom 2 spin 1) 0.0005121 :BIG check (qbig,qrms,qtot) 0.285D-03 0.416D-03 0.512D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66669 DISTAN 0.0001930 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004355 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 1.0148 Expected 0.0096 Next 0.0082 All 1.0159 :INFO : Bounds 0.478D-01 0.200D+00 0.122D+02 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 3.893 RED 1.015 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.478D-01 0.822D-02 :DIRP : |BROYD|= 0.395D-04 |PRATT|= 0.189D-03 ANGLE= 122.8 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.968D-03 ANGLE= 143.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347926 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987112 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.638 0.000 0.000 121.638 partial forces TOTAL FORCE 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 0.000 121.638 partial forces TOTAL FORCE WITH 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 121.638000000 partial forces ------- Ba122.scf0 -------- --------- :ITE888:888. 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 = 0.17805E+00 :EFG001: EFG = -8.26775 *10**21 V / m**2 V20 TOT/SRF= -7.16008 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13388 0.00000 0.00000 4.13388 0.00000 0.00000 0.00000 4.13388 0.00000 0.00000 4.13388 0.00000 0.00000 0.00000 -8.26775 0.00000 0.00000 -8.26775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.08357 *10**21 V / m**2 V20 TOT/SRF= 0.93840 -0.02967 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54179 0.00000 0.00000 -0.54179 0.00000 0.00000 0.00000 -0.54179 0.00000 0.00000 -0.54179 0.00000 0.00000 0.00000 1.08357 0.00000 0.00000 1.08357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.32452 *10**21 V / m**2 V20 TOT/SRF= -0.28105 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16226 0.00000 0.00000 0.16226 0.00000 0.00000 0.00000 0.16226 0.00000 0.00000 0.16226 0.00000 0.00000 0.00000 -0.32452 0.00000 0.00000 -0.32452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.771 0.000 0.000 574.771 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114466E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114466E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049821E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868634E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3868634E-03 :DEN : DENSITY INTEGRALS = -12241.309402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51979 -0.77971 -0.74007 v5,v5c,v5x -1.51979 -0.77971 -0.74007 :VZERY:v0,v0c,v0x -1.84201 -1.07962 -0.76239 v5,v5c,v5x -1.84201 -1.07962 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846131 -3.3846131 -3.3796098 -3.3796098 -3.3766386 :EIG00006: -3.3755568 -2.0032972 -2.0032776 -2.0032776 -2.0032677 :EIG00011: -2.0032677 -2.0032345 -2.0024027 -2.0023385 -2.0022758 :EIG00016: -2.0021911 -1.4608713 -0.4018201 -0.3578168 -0.3578168 :EIG00021: -0.3150633 -0.1766471 0.1965345 0.2982760 0.3116316 :EIG00026: 0.3116316 0.3519942 0.3780913 0.3780913 0.4541746 :EIG00031: 0.4581238 0.4972519 0.5175094 0.5175094 0.5411501 :EIG00036: 0.6199157 0.7191704 0.7257443 0.7257443 0.7897406 :EIG00041: 0.8522208 0.8795801 0.9022683 0.9596211 0.9596211 :EIG00046: 0.9783525 1.1287750 1.1331285 1.1331285 1.1676148 :EIG00051: 1.1895463 1.1951549 1.1959702 1.1959702 1.2329354 :EIG00056: 1.2329354 1.2870737 1.4078574 1.4078574 1.4771477 :EIG00061: 1.5350742 1.5642158 1.5783590 1.5904272 1.5904272 :EIG00066: 1.6492583 1.8968924 1.9007211 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303365 0.344894 2.00000000 :BAN00027: 27 0.318704 0.361860 2.00000000 :BAN00028: 28 0.335032 0.394264 2.00000000 :BAN00029: 29 0.367827 0.420247 2.00000000 :BAN00030: 30 0.402560 0.457372 2.00000000 :BAN00031: 31 0.411893 0.497347 2.00000000 :BAN00032: 32 0.425907 0.502814 2.00000000 :BAN00033: 33 0.449835 0.531480 1.94046256 :BAN00034: 34 0.462314 0.532228 1.86492827 :BAN00035: 35 0.479246 0.606003 0.12701937 :BAN00036: 36 0.486195 0.632986 0.06758980 :BAN00037: 37 0.561336 0.719170 0.00000000 :BAN00038: 38 0.568689 0.725744 0.00000000 :BAN00039: 39 0.688482 0.842976 0.00000000 :BAN00040: 40 0.754842 0.907319 0.00000000 :BAN00041: 41 0.839284 0.960770 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1990 0.3783 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222773 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034528 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1750 0.0268 2.1248 4.3082 0.0000 1.2816 1.2630 1.1820 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3154 6.0987 0.4393 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.070757 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5729 0.3163 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.285270 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426574548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.20770337 = 26.1850300767 sum_i Sigma_oo(i)*n(i)/2= 81.9889776908 *n/2= 81.9984990453 :EORB -0.70423403675 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325997010 Ry :2S 001: 2S -431.308781934 Ry :2PP001: 2P* -406.201416616 Ry :2P 001: 2P -378.143495684 Ry :3S 001: 3S -90.233168359 Ry :3PP001: 3P* -79.700314711 Ry :3P 001: 3P -74.276886411 Ry :3DD001: 3D* -55.807491152 Ry :3D 001: 3D -54.651483911 Ry :4S 001: 4S -16.878446161 Ry :4PP001: 4P* -13.050354811 Ry :4P 001: 4P -11.920199585 Ry :4DD001: 4D* -5.670461000 Ry :4D 001: 4D -5.478394667 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280390164 Ry :2S 002: 2S -59.205036571 Ry :2PP002: 2P* -50.907201241 Ry :2P 002: 2P -49.989782556 Ry :3S 002: 3S -5.873849817 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.137 0.000 0.000 -453.137 :1S 003: 1S -860.107128370 Ry :2S 003: 2S -108.239789825 Ry :2PP003: 2P* -96.596318910 Ry :2P 003: 2P -93.909037331 Ry :3S 003: 3S -12.996986556 Ry :3PP003: 3P* -9.085958308 Ry :3P 003: 3P -8.716917280 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.909106 0.000000 485343.551629 485746.460735 :RTO002: 2 6.069286 0.000000 15302.945537 15309.014824 :RTO003: 3 40.994029 0.000000 36570.167020 36611.161050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2507771 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336425 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347926 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008510 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003484 :DIS : CHARGE DISTANCE ( 0.0008510 for atom 2 spin 1) 0.0005095 :BIG check (qbig,qrms,qtot) 0.284D-03 0.414D-03 0.510D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66672 DISTAN 0.0001941 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004372 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 1.0050 Expected 0.0082 Next 0.3803 All 1.0041 :INFO : Bounds 0.476D-01 0.200D+00 0.263D+00 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 4.416 RED 1.005 PRED 0.008 NEXT 0.380 :INFO : DMIXM and Projections 0.476D-01 0.380D+00 :DIRP : |BROYD|= 0.605D-02 |PRATT|= 0.214D-03 ANGLE= 58.5 DEGREES :DIRB : |BROYD|= 0.159D-01 |PRATT|= 0.974D-03 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698805 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347259 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025417 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987113 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.634 0.000 0.000 121.634 partial forces TOTAL FORCE 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 0.000 121.634 partial forces TOTAL FORCE WITH 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 121.634000000 partial forces ------- Ba122.scf0 -------- --------- :ITE889:889. 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 = 0.17817E+00 :EFG001: EFG = -8.18258 *10**21 V / m**2 V20 TOT/SRF= -7.08633 -0.04155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.09129 0.00000 0.00000 4.09129 0.00000 0.00000 0.00000 4.09129 0.00000 0.00000 4.09129 0.00000 0.00000 0.00000 -8.18258 0.00000 0.00000 -8.18258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.08144 *10**21 V / m**2 V20 TOT/SRF= 0.93656 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54072 0.00000 0.00000 -0.54072 0.00000 0.00000 0.00000 -0.54072 0.00000 0.00000 -0.54072 0.00000 0.00000 0.00000 1.08144 0.00000 0.00000 1.08144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.31472 *10**21 V / m**2 V20 TOT/SRF= -0.27256 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15736 0.00000 0.00000 0.15736 0.00000 0.00000 0.00000 0.15736 0.00000 0.00000 0.15736 0.00000 0.00000 0.00000 -0.31472 0.00000 0.00000 -0.31472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.809 0.000 0.000 576.809 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3138466E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3138466E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035742E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862765E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862765E-03 :DEN : DENSITY INTEGRALS = -12241.316785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77946 -0.77946 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51955 -0.77946 -0.74009 v5,v5c,v5x -1.51955 -0.77946 -0.74009 :VZERY:v0,v0c,v0x -1.84193 -1.07958 -0.76234 v5,v5c,v5x -1.84193 -1.07958 -0.76234 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847822 -3.3847822 -3.3797787 -3.3797787 -3.3766843 :EIG00006: -3.3756024 -2.0033527 -2.0033346 -2.0033346 -2.0033246 :EIG00011: -2.0033246 -2.0032900 -2.0024578 -2.0023943 -2.0023309 :EIG00016: -2.0022469 -1.4606901 -0.4017020 -0.3576395 -0.3576395 :EIG00021: -0.3151598 -0.1767035 0.1964909 0.2981265 0.3115295 :EIG00026: 0.3115295 0.3518012 0.3779953 0.3779953 0.4541595 :EIG00031: 0.4580803 0.4970489 0.5174068 0.5174068 0.5409705 :EIG00036: 0.6200682 0.7191200 0.7257107 0.7257107 0.7897325 :EIG00041: 0.8522909 0.8795690 0.9021721 0.9596507 0.9596507 :EIG00046: 0.9784939 1.1287969 1.1332956 1.1332956 1.1677979 :EIG00051: 1.1896719 1.1953388 1.1961103 1.1961103 1.2329080 :EIG00056: 1.2329080 1.2871289 1.4078817 1.4078817 1.4770994 :EIG00061: 1.5351000 1.5642097 1.5782642 1.5904917 1.5904917 :EIG00066: 1.6493606 1.8969310 1.9006880 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303267 0.344847 2.00000000 :BAN00027: 27 0.318595 0.361759 2.00000000 :BAN00028: 28 0.334906 0.394140 2.00000000 :BAN00029: 29 0.367723 0.420085 2.00000000 :BAN00030: 30 0.402435 0.457313 2.00000000 :BAN00031: 31 0.411755 0.497144 2.00000000 :BAN00032: 32 0.425807 0.502807 2.00000000 :BAN00033: 33 0.449690 0.531369 1.94064513 :BAN00034: 34 0.462220 0.532117 1.86470760 :BAN00035: 35 0.479128 0.606014 0.12699925 :BAN00036: 36 0.486078 0.632973 0.06764803 :BAN00037: 37 0.561221 0.719120 0.00000000 :BAN00038: 38 0.568564 0.725711 0.00000000 :BAN00039: 39 0.688589 0.842990 0.00000000 :BAN00040: 40 0.754905 0.907425 0.00000000 :BAN00041: 41 0.839371 0.960815 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00824 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071936 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2483 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3110 0.1987 0.3781 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.210546 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035535 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1759 0.0268 2.1248 4.3083 0.0000 1.2815 1.2638 1.1823 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0636 -3.3409 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0995 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.104113 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803759 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5303 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2323 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5727 0.3162 0.0572 0.4208 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.284031 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430755309 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.20770337 = 26.1850300767 sum_i Sigma_oo(i)*n(i)/2= 81.9889776908 *n/2= 81.9984990453 :EORB -0.70423403675 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325672799 Ry :2S 001: 2S -431.308479075 Ry :2PP001: 2P* -406.201110211 Ry :2P 001: 2P -378.143190556 Ry :3S 001: 3S -90.232889009 Ry :3PP001: 3P* -79.700034160 Ry :3P 001: 3P -74.276607046 Ry :3DD001: 3D* -55.807209140 Ry :3D 001: 3D -54.651202298 Ry :4S 001: 4S -16.878192513 Ry :4PP001: 4P* -13.050102580 Ry :4P 001: 4P -11.919948994 Ry :4DD001: 4D* -5.670215656 Ry :4D 001: 4D -5.478149980 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280317081 Ry :2S 002: 2S -59.205029414 Ry :2PP002: 2P* -50.907183228 Ry :2P 002: 2P -49.989765523 Ry :3S 002: 3S -5.873973979 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.073 0.000 0.000 -454.073 :1S 003: 1S -860.107144910 Ry :2S 003: 2S -108.239813028 Ry :2PP003: 2P* -96.596340883 Ry :2P 003: 2P -93.909059507 Ry :3S 003: 3S -12.997040260 Ry :3PP003: 3P* -9.086012609 Ry :3P 003: 3P -8.716972377 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894646 0.000000 485343.544646 485746.439292 :RTO002: 2 6.070299 0.000000 15302.944137 15309.014436 :RTO003: 3 40.995390 0.000000 36570.143418 36611.138808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695412 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346489 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029509 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698805 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347259 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025417 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002490 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004269 :DIS : CHARGE DISTANCE ( 0.0004269 for atom 3 spin 1) 0.0003321 :BIG check (qbig,qrms,qtot) 0.142D-03 0.242D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66303 DISTAN 0.0002081 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001300 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 0.7867 Expected 0.3803 Next 0.9666 All 0.3591 :INFO : Bounds 0.952D-01 0.200D+00 0.103D+00 0.952D-01 :DIRM : MEMORY 8/8 RESCALE 3.898 RED 0.787 PRED 0.380 NEXT 0.967 :INFO : DMIXM and Projections 0.952D-01 0.967D+00 :DIRP : |BROYD|= 0.415D-03 |PRATT|= 0.406D-03 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.695D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555717 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347195 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025673 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987335 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.736 0.000 0.000 122.736 partial forces TOTAL FORCE 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 0.000 122.736 partial forces TOTAL FORCE WITH 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 122.736000000 partial forces ------- Ba122.scf0 -------- --------- :ITE890:890. 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 = 0.17815E+00 :EFG001: EFG = -8.18753 *10**21 V / m**2 V20 TOT/SRF= -7.09061 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.09376 0.00000 0.00000 4.09376 0.00000 0.00000 0.00000 4.09376 0.00000 0.00000 4.09376 0.00000 0.00000 0.00000 -8.18753 0.00000 0.00000 -8.18753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51027E+00 :EFG002: EFG = 1.07776 *10**21 V / m**2 V20 TOT/SRF= 0.93337 -0.03023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53888 0.00000 0.00000 -0.53888 0.00000 0.00000 0.00000 -0.53888 0.00000 0.00000 -0.53888 0.00000 0.00000 0.00000 1.07776 0.00000 0.00000 1.07776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.31059 *10**21 V / m**2 V20 TOT/SRF= -0.26898 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15529 0.00000 0.00000 0.15529 0.00000 0.00000 0.00000 0.15529 0.00000 0.00000 0.15529 0.00000 0.00000 0.00000 -0.31059 0.00000 0.00000 -0.31059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.399 0.000 0.000 576.399 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3137257E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3137257E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034840E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034840E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861909E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861909E-03 :DEN : DENSITY INTEGRALS = -12241.316022 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77950 -0.77950 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51959 -0.77950 -0.74009 v5,v5c,v5x -1.51959 -0.77950 -0.74009 :VZERY:v0,v0c,v0x -1.84193 -1.07958 -0.76235 v5,v5c,v5x -1.84193 -1.07958 -0.76235 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847787 -3.3847787 -3.3797753 -3.3797753 -3.3766732 :EIG00006: -3.3755913 -2.0033298 -2.0033141 -2.0033141 -2.0033041 :EIG00011: -2.0033041 -2.0032672 -2.0024351 -2.0023743 -2.0023082 :EIG00016: -2.0022269 -1.4607196 -0.4017189 -0.3576679 -0.3576679 :EIG00021: -0.3151461 -0.1766945 0.1964933 0.2981325 0.3115412 :EIG00026: 0.3115412 0.3518091 0.3780078 0.3780078 0.4541659 :EIG00031: 0.4580928 0.4970531 0.5174157 0.5174157 0.5409759 :EIG00036: 0.6200533 0.7191237 0.7257166 0.7257166 0.7897355 :EIG00041: 0.8522813 0.8795752 0.9021772 0.9596436 0.9596436 :EIG00046: 0.9784722 1.1288021 1.1332679 1.1332679 1.1677694 :EIG00051: 1.1896506 1.1953111 1.1960861 1.1960861 1.2329119 :EIG00056: 1.2329119 1.2871228 1.4078723 1.4078723 1.4771031 :EIG00061: 1.5350943 1.5642114 1.5782740 1.5904783 1.5904783 :EIG00066: 1.6493487 1.8969299 1.9006863 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303279 0.344856 2.00000000 :BAN00027: 27 0.318606 0.361768 2.00000000 :BAN00028: 28 0.334917 0.394150 2.00000000 :BAN00029: 29 0.367734 0.420093 2.00000000 :BAN00030: 30 0.402444 0.457325 2.00000000 :BAN00031: 31 0.411765 0.497148 2.00000000 :BAN00032: 32 0.425813 0.502804 2.00000000 :BAN00033: 33 0.449699 0.531379 1.94063740 :BAN00034: 34 0.462229 0.532127 1.86469356 :BAN00035: 35 0.479137 0.606013 0.12700980 :BAN00036: 36 0.486085 0.632974 0.06765923 :BAN00037: 37 0.561229 0.719124 0.00000000 :BAN00038: 38 0.568572 0.725717 0.00000000 :BAN00039: 39 0.688576 0.842987 0.00000000 :BAN00040: 40 0.754893 0.907411 0.00000000 :BAN00041: 41 0.839359 0.960806 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00825 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2483 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1987 0.3783 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.214461 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1768 0.0268 2.1247 4.3083 0.0000 1.2812 1.2630 1.1806 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: 0.0893 -0.2719 6.0636 -3.3409 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3153 6.1005 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.980791 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803299 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2323 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5723 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.317632 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431362677 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2044246504 = 26.1842094749 sum_i Sigma_oo(i)*n(i)/2= 81.9838448727 *n/2= 81.9814892224 :EORB -0.702215601624 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325719087 Ry :2S 001: 2S -431.308524527 Ry :2PP001: 2P* -406.201155735 Ry :2P 001: 2P -378.143236048 Ry :3S 001: 3S -90.232934158 Ry :3PP001: 3P* -79.700079338 Ry :3P 001: 3P -74.276652177 Ry :3DD001: 3D* -55.807254311 Ry :3D 001: 3D -54.651247458 Ry :4S 001: 4S -16.878234889 Ry :4PP001: 4P* -13.050144694 Ry :4P 001: 4P -11.919990826 Ry :4DD001: 4D* -5.670256592 Ry :4D 001: 4D -5.478190803 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280331934 Ry :2S 002: 2S -59.205037523 Ry :2PP002: 2P* -50.907192448 Ry :2P 002: 2P -49.989774643 Ry :3S 002: 3S -5.873968576 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.830 0.000 0.000 -453.830 :1S 003: 1S -860.107114977 Ry :2S 003: 2S -108.239786779 Ry :2PP003: 2P* -96.596314026 Ry :2P 003: 2P -93.909032727 Ry :3S 003: 3S -12.997018493 Ry :3PP003: 3P* -9.085990855 Ry :3P 003: 3P -8.716950680 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893224 0.000000 485343.545210 485746.438434 :RTO002: 2 6.070111 0.000000 15302.944341 15309.014452 :RTO003: 3 40.994373 0.000000 36570.145032 36611.139405 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0355370 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024905 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555717 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347195 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025673 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003133 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006034 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001297 :DIS : CHARGE DISTANCE ( 0.0006034 for atom 2 spin 1) 0.0003559 :BIG check (qbig,qrms,qtot) 0.201D-03 0.293D-03 0.356D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66312 DISTAN 0.0001891 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002098 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 1.3096 Expected 0.9666 Next 0.6147 All 1.4257 :INFO : Bounds 0.668D-01 0.200D+00 0.163D+00 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 3.736 RED 1.310 PRED 0.967 NEXT 0.615 :INFO : DMIXM and Projections 0.668D-01 0.615D+00 :DIRP : |BROYD|= 0.468D-03 |PRATT|= 0.248D-03 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.168D-02 |PRATT|= 0.686D-03 ANGLE= 55.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555291 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347386 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986461 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.569 0.000 0.000 122.569 partial forces TOTAL FORCE 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 0.000 122.569 partial forces TOTAL FORCE WITH 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 122.569000000 partial forces ------- Ba122.scf0 -------- --------- :ITE891:891. 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 = 0.17814E+00 :EFG001: EFG = -8.19463 *10**21 V / m**2 V20 TOT/SRF= -7.09676 -0.04159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.09732 0.00000 0.00000 4.09732 0.00000 0.00000 0.00000 4.09732 0.00000 0.00000 4.09732 0.00000 0.00000 0.00000 -8.19463 0.00000 0.00000 -8.19463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51029E+00 :EFG002: EFG = 1.07435 *10**21 V / m**2 V20 TOT/SRF= 0.93042 -0.03019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53718 0.00000 0.00000 -0.53718 0.00000 0.00000 0.00000 -0.53718 0.00000 0.00000 -0.53718 0.00000 0.00000 0.00000 1.07435 0.00000 0.00000 1.07435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.31320 *10**21 V / m**2 V20 TOT/SRF= -0.27124 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15660 0.00000 0.00000 0.15660 0.00000 0.00000 0.00000 0.15660 0.00000 0.00000 0.15660 0.00000 0.00000 0.00000 -0.31320 0.00000 0.00000 -0.31320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.105 0.000 0.000 576.105 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3135202E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3135202E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036219E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036219E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862398E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862398E-03 :DEN : DENSITY INTEGRALS = -12241.315176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77953 -0.77953 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51961 -0.77953 -0.74009 v5,v5c,v5x -1.51961 -0.77953 -0.74009 :VZERY:v0,v0c,v0x -1.84194 -1.07958 -0.76235 v5,v5c,v5x -1.84194 -1.07958 -0.76235 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847561 -3.3847561 -3.3797526 -3.3797526 -3.3766470 :EIG00006: -3.3755651 -2.0033301 -2.0033135 -2.0033135 -2.0033035 :EIG00011: -2.0033035 -2.0032674 -2.0024354 -2.0023737 -2.0023085 :EIG00016: -2.0022263 -1.4607410 -0.4017337 -0.3576889 -0.3576889 :EIG00021: -0.3151363 -0.1766898 0.1964990 0.2981490 0.3115589 :EIG00026: 0.3115589 0.3518316 0.3780216 0.3780216 0.4541781 :EIG00031: 0.4581113 0.4970768 0.5174346 0.5174346 0.5409973 :EIG00036: 0.6200357 0.7191287 0.7257237 0.7257237 0.7897363 :EIG00041: 0.8522738 0.8795807 0.9021893 0.9596390 0.9596390 :EIG00046: 0.9784548 1.1288028 1.1332485 1.1332485 1.1677477 :EIG00051: 1.1896369 1.1952895 1.1960696 1.1960696 1.2329141 :EIG00056: 1.2329141 1.2871168 1.4078690 1.4078690 1.4771087 :EIG00061: 1.5350908 1.5642112 1.5782845 1.5904716 1.5904716 :EIG00066: 1.6493374 1.8969286 1.9006915 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303295 0.344861 2.00000000 :BAN00027: 27 0.318623 0.361780 2.00000000 :BAN00028: 28 0.334935 0.394171 2.00000000 :BAN00029: 29 0.367748 0.420116 2.00000000 :BAN00030: 30 0.402462 0.457345 2.00000000 :BAN00031: 31 0.411787 0.497172 2.00000000 :BAN00032: 32 0.425830 0.502806 2.00000000 :BAN00033: 33 0.449722 0.531398 1.94061169 :BAN00034: 34 0.462251 0.532146 1.86469369 :BAN00035: 35 0.479162 0.606015 0.12701946 :BAN00036: 36 0.486104 0.632977 0.06767517 :BAN00037: 37 0.561248 0.719129 0.00000000 :BAN00038: 38 0.568591 0.725724 0.00000000 :BAN00039: 39 0.688564 0.842988 0.00000000 :BAN00040: 40 0.754886 0.907399 0.00000000 :BAN00041: 41 0.839348 0.960800 0.00000000 Energy to separate low and high energystates: 0.12960 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00826 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1987 0.3783 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.215483 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1766 0.0268 2.1247 4.3083 0.0000 1.2812 1.2630 1.1806 2.4519 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3153 6.1003 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.982727 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803334 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5723 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.317681 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430808230 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2044246504 = 26.1842094749 sum_i Sigma_oo(i)*n(i)/2= 81.9838448727 *n/2= 81.9814892224 :EORB -0.702215601624 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325761331 Ry :2S 001: 2S -431.308563454 Ry :2PP001: 2P* -406.201195303 Ry :2P 001: 2P -378.143275392 Ry :3S 001: 3S -90.232968100 Ry :3PP001: 3P* -79.700113524 Ry :3P 001: 3P -74.276686121 Ry :3DD001: 3D* -55.807288876 Ry :3D 001: 3D -54.651281938 Ry :4S 001: 4S -16.878263981 Ry :4PP001: 4P* -13.050173605 Ry :4P 001: 4P -11.920019502 Ry :4DD001: 4D* -5.670284665 Ry :4D 001: 4D -5.478218791 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280323278 Ry :2S 002: 2S -59.205023501 Ry :2PP002: 2P* -50.907179294 Ry :2P 002: 2P -49.989761410 Ry :3S 002: 3S -5.873944851 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.694 0.000 0.000 -453.694 :1S 003: 1S -860.107125784 Ry :2S 003: 2S -108.239794557 Ry :2PP003: 2P* -96.596322354 Ry :2P 003: 2P -93.909040980 Ry :3S 003: 3S -12.997018732 Ry :3PP003: 3P* -9.085991017 Ry :3P 003: 3P -8.716950692 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894969 0.000000 485343.546449 485746.441417 :RTO002: 2 6.069969 0.000000 15302.944423 15309.014392 :RTO003: 3 40.994307 0.000000 36570.147083 36611.141390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2488768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695319 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353537 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025257 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555291 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347386 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001078 :DIS : CHARGE DISTANCE ( 0.0004776 for atom 2 spin 1) 0.0002870 :BIG check (qbig,qrms,qtot) 0.159D-03 0.234D-03 0.287D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66344 DISTAN 0.0001713 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001798 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 0.8816 Expected 0.6147 Next 0.7061 All 0.8629 :INFO : Bounds 0.774D-01 0.200D+00 0.142D+00 0.774D-01 :DIRM : MEMORY 8/8 RESCALE 3.578 RED 0.882 PRED 0.615 NEXT 0.706 :INFO : DMIXM and Projections 0.774D-01 0.706D+00 :DIRP : |BROYD|= 0.206D-04 |PRATT|= 0.249D-03 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.987D-04 |PRATT|= 0.682D-03 ANGLE= 48.5 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698412 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347422 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986419 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.411 0.000 0.000 122.411 partial forces TOTAL FORCE 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 0.000 122.411 partial forces TOTAL FORCE WITH 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 122.411000000 partial forces ------- Ba122.scf0 -------- --------- :ITE892:892. 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 = 0.17813E+00 :EFG001: EFG = -8.19482 *10**21 V / m**2 V20 TOT/SRF= -7.09692 -0.04159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.09741 0.00000 0.00000 4.09741 0.00000 0.00000 0.00000 4.09741 0.00000 0.00000 4.09741 0.00000 0.00000 0.00000 -8.19482 0.00000 0.00000 -8.19482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51029E+00 :EFG002: EFG = 1.07275 *10**21 V / m**2 V20 TOT/SRF= 0.92903 -0.03019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53638 0.00000 0.00000 -0.53638 0.00000 0.00000 0.00000 -0.53638 0.00000 0.00000 -0.53638 0.00000 0.00000 0.00000 1.07275 0.00000 0.00000 1.07275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.31346 *10**21 V / m**2 V20 TOT/SRF= -0.27147 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15673 0.00000 0.00000 0.15673 0.00000 0.00000 0.00000 0.15673 0.00000 0.00000 0.15673 0.00000 0.00000 0.00000 -0.31346 0.00000 0.00000 -0.31346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.008 0.000 0.000 576.008 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3135156E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3135156E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036166E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862294E-03 :DEN : DENSITY INTEGRALS = -12241.314956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77953 -0.77953 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51962 -0.77953 -0.74009 v5,v5c,v5x -1.51962 -0.77953 -0.74009 :VZERY:v0,v0c,v0x -1.84193 -1.07958 -0.76235 v5,v5c,v5x -1.84193 -1.07958 -0.76235 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847541 -3.3847541 -3.3797506 -3.3797506 -3.3766392 :EIG00006: -3.3755573 -2.0033291 -2.0033125 -2.0033125 -2.0033025 :EIG00011: -2.0033025 -2.0032665 -2.0024345 -2.0023726 -2.0023076 :EIG00016: -2.0022252 -1.4607463 -0.4017372 -0.3576940 -0.3576940 :EIG00021: -0.3151343 -0.1766887 0.1964998 0.2981504 0.3115628 :EIG00026: 0.3115628 0.3518336 0.3780246 0.3780246 0.4541820 :EIG00031: 0.4581170 0.4970784 0.5174384 0.5174384 0.5409989 :EIG00036: 0.6200325 0.7191293 0.7257254 0.7257254 0.7897368 :EIG00041: 0.8522721 0.8795827 0.9021909 0.9596374 0.9596374 :EIG00046: 0.9784506 1.1288041 1.1332437 1.1332437 1.1677426 :EIG00051: 1.1896335 1.1952844 1.1960655 1.1960655 1.2329144 :EIG00056: 1.2329144 1.2871157 1.4078676 1.4078676 1.4771096 :EIG00061: 1.5350897 1.5642111 1.5782862 1.5904696 1.5904696 :EIG00066: 1.6493352 1.8969295 1.9006922 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303299 0.344863 2.00000000 :BAN00027: 27 0.318626 0.361781 2.00000000 :BAN00028: 28 0.334938 0.394175 2.00000000 :BAN00029: 29 0.367751 0.420119 2.00000000 :BAN00030: 30 0.402465 0.457351 2.00000000 :BAN00031: 31 0.411791 0.497173 2.00000000 :BAN00032: 32 0.425833 0.502805 2.00000000 :BAN00033: 33 0.449726 0.531402 1.94060810 :BAN00034: 34 0.462256 0.532150 1.86468544 :BAN00035: 35 0.479167 0.606015 0.12693042 :BAN00036: 36 0.486107 0.632978 0.06777603 :BAN00037: 37 0.561251 0.719129 0.00000000 :BAN00038: 38 0.568595 0.725725 0.00000000 :BAN00039: 39 0.688561 0.842988 0.00000000 :BAN00040: 40 0.754884 0.907396 0.00000000 :BAN00041: 41 0.839346 0.960798 0.00000000 Energy to separate low and high energystates: 0.12960 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00827 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1987 0.3783 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.215540 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036208 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1766 0.0268 2.1247 4.3083 0.0000 1.2812 1.2630 1.1806 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: 0.0893 -0.2719 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3153 6.1003 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.984721 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803338 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2323 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5723 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.317658 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430702597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2044246504 = 26.1842094749 sum_i Sigma_oo(i)*n(i)/2= 81.9838448727 *n/2= 81.9814892224 :EORB -0.702215601624 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325771708 Ry :2S 001: 2S -431.308573166 Ry :2PP001: 2P* -406.201205157 Ry :2P 001: 2P -378.143285198 Ry :3S 001: 3S -90.232976567 Ry :3PP001: 3P* -79.700122051 Ry :3P 001: 3P -74.276694586 Ry :3DD001: 3D* -55.807297508 Ry :3D 001: 3D -54.651290549 Ry :4S 001: 4S -16.878271079 Ry :4PP001: 4P* -13.050180653 Ry :4P 001: 4P -11.920026483 Ry :4DD001: 4D* -5.670291497 Ry :4D 001: 4D -5.478225600 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280321816 Ry :2S 002: 2S -59.205021337 Ry :2PP002: 2P* -50.907177248 Ry :2P 002: 2P -49.989759353 Ry :3S 002: 3S -5.873940973 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.642 0.000 0.000 -453.642 :1S 003: 1S -860.107126707 Ry :2S 003: 2S -108.239794936 Ry :2PP003: 2P* -96.596322839 Ry :2P 003: 2P -93.909041450 Ry :3S 003: 3S -12.997017782 Ry :3PP003: 3P* -9.085990064 Ry :3P 003: 3P -8.716949717 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895362 0.000000 485343.546765 485746.442127 :RTO002: 2 6.069941 0.000000 15302.944454 15309.014395 :RTO003: 3 40.994278 0.000000 36570.147187 36611.141465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2489186 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353220 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698412 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347422 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002542 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001052 :DIS : CHARGE DISTANCE ( 0.0004563 for atom 2 spin 1) 0.0002754 :BIG check (qbig,qrms,qtot) 0.152D-03 0.224D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66344 DISTAN 0.0001706 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001752 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 0.9852 Expected 0.7061 Next 0.3547 All 0.9771 :INFO : Bounds 0.792D-01 0.200D+00 0.282D+00 0.792D-01 :DIRM : MEMORY 8/8 RESCALE 3.433 RED 0.985 PRED 0.706 NEXT 0.355 :INFO : DMIXM and Projections 0.792D-01 0.355D+00 :DIRP : |BROYD|= 0.154D-02 |PRATT|= 0.244D-03 ANGLE= 33.4 DEGREES :DIRB : |BROYD|= 0.353D-02 |PRATT|= 0.679D-03 ANGLE= 88.8 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697489 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346861 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027039 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986412 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.366 0.000 0.000 122.366 partial forces TOTAL FORCE 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 0.000 122.366 partial forces TOTAL FORCE WITH 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 122.366000000 partial forces ------- Ba122.scf0 -------- --------- :ITE893:893. 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 = 0.17806E+00 :EFG001: EFG = -8.22526 *10**21 V / m**2 V20 TOT/SRF= -7.12328 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11263 0.00000 0.00000 4.11263 0.00000 0.00000 0.00000 4.11263 0.00000 0.00000 4.11263 0.00000 0.00000 0.00000 -8.22526 0.00000 0.00000 -8.22526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51037E+00 :EFG002: EFG = 1.06329 *10**21 V / m**2 V20 TOT/SRF= 0.92084 -0.03013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53165 0.00000 0.00000 -0.53165 0.00000 0.00000 0.00000 -0.53165 0.00000 0.00000 -0.53165 0.00000 0.00000 0.00000 1.06329 0.00000 0.00000 1.06329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.30204 *10**21 V / m**2 V20 TOT/SRF= -0.26157 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15102 0.00000 0.00000 0.15102 0.00000 0.00000 0.00000 0.15102 0.00000 0.00000 0.15102 0.00000 0.00000 0.00000 -0.30204 0.00000 0.00000 -0.30204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.472 0.000 0.000 574.472 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127354E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035337E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860130E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860130E-03 :DEN : DENSITY INTEGRALS = -12241.307899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51974 -0.77967 -0.74007 v5,v5c,v5x -1.51974 -0.77967 -0.74007 :VZERY:v0,v0c,v0x -1.84197 -1.07959 -0.76238 v5,v5c,v5x -1.84197 -1.07959 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847895 -3.3847895 -3.3797866 -3.3797866 -3.3766783 :EIG00006: -3.3755966 -2.0032348 -2.0032245 -2.0032245 -2.0032145 :EIG00011: -2.0032145 -2.0031722 -2.0023408 -2.0022865 -2.0022138 :EIG00016: -2.0021391 -1.4608599 -0.4018030 -0.3578029 -0.3578029 :EIG00021: -0.3150748 -0.1766484 0.1965085 0.2981648 0.3115791 :EIG00026: 0.3115791 0.3518373 0.3780578 0.3780578 0.4541600 :EIG00031: 0.4581043 0.4970615 0.5174374 0.5174374 0.5409793 :EIG00036: 0.6199689 0.7191424 0.7257277 0.7257277 0.7897479 :EIG00041: 0.8522291 0.8795859 0.9021975 0.9596112 0.9596112 :EIG00046: 0.9783691 1.1288098 1.1331366 1.1331366 1.1676323 :EIG00051: 1.1895470 1.1951757 1.1959723 1.1959723 1.2329291 :EIG00056: 1.2329291 1.2870897 1.4078342 1.4078342 1.4771269 :EIG00061: 1.5350670 1.5642190 1.5783150 1.5904148 1.5904148 :EIG00066: 1.6492803 1.8969160 1.9006872 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303317 0.344894 2.00000000 :BAN00027: 27 0.318644 0.361805 2.00000000 :BAN00028: 28 0.334961 0.394181 2.00000000 :BAN00029: 29 0.367778 0.420115 2.00000000 :BAN00030: 30 0.402475 0.457338 2.00000000 :BAN00031: 31 0.411800 0.497156 2.00000000 :BAN00032: 32 0.425825 0.502789 2.00000000 :BAN00033: 33 0.449717 0.531408 1.94060699 :BAN00034: 34 0.462241 0.532157 1.86468856 :BAN00035: 35 0.479148 0.605990 0.12704666 :BAN00036: 36 0.486095 0.632961 0.06765779 :BAN00037: 37 0.561235 0.719142 0.00000000 :BAN00038: 38 0.568582 0.725728 0.00000000 :BAN00039: 39 0.688503 0.842963 0.00000000 :BAN00040: 40 0.754838 0.907338 0.00000000 :BAN00041: 41 0.839298 0.960766 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00826 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072107 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1988 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.220404 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1769 0.0268 2.1247 4.3082 0.0000 1.2812 1.2630 1.1806 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: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3153 6.1006 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.984479 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803122 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5302 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5721 0.3162 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.317303 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429750424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2044246504 = 26.1842094749 sum_i Sigma_oo(i)*n(i)/2= 81.9838448727 *n/2= 81.9814892224 :EORB -0.702215601624 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325969439 Ry :2S 001: 2S -431.308762923 Ry :2PP001: 2P* -406.201396128 Ry :2P 001: 2P -378.143475719 Ry :3S 001: 3S -90.233158081 Ry :3PP001: 3P* -79.700304015 Ry :3P 001: 3P -74.276876052 Ry :3DD001: 3D* -55.807479973 Ry :3D 001: 3D -54.651472858 Ry :4S 001: 4S -16.878437135 Ry :4PP001: 4P* -13.050345619 Ry :4P 001: 4P -11.920190225 Ry :4DD001: 4D* -5.670451484 Ry :4D 001: 4D -5.478385103 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280511716 Ry :2S 002: 2S -59.205170384 Ry :2PP002: 2P* -50.907333323 Ry :2P 002: 2P -49.989914785 Ry :3S 002: 3S -5.873983468 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.770 0.000 0.000 -452.770 :1S 003: 1S -860.107020533 Ry :2S 003: 2S -108.239698134 Ry :2PP003: 2P* -96.596224593 Ry :2P 003: 2P -93.908943379 Ry :3S 003: 3S -12.996926460 Ry :3PP003: 3P* -9.085898725 Ry :3P 003: 3P -8.716858389 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903240 0.000000 485343.550357 485746.453597 :RTO002: 2 6.069622 0.000000 15302.946274 15309.015896 :RTO003: 3 40.992511 0.000000 36570.156403 36611.148914 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2488170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0355054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697489 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346861 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027039 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003437 :DIS : CHARGE DISTANCE ( 0.0006244 for atom 2 spin 1) 0.0003976 :BIG check (qbig,qrms,qtot) 0.208D-03 0.319D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66436 DISTAN 0.0001231 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002282 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 1.0529 Expected 0.3547 Next 0.2414 All 1.2437 :INFO : Bounds 0.637D-01 0.200D+00 0.414D+00 0.637D-01 :DIRM : MEMORY 8/8 RESCALE 3.410 RED 1.053 PRED 0.355 NEXT 0.241 :INFO : DMIXM and Projections 0.637D-01 0.241D+00 :DIRP : |BROYD|= 0.296D-03 |PRATT|= 0.140D-03 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.146D-02 |PRATT|= 0.678D-03 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554297 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347144 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986455 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.702 0.000 0.000 121.702 partial forces TOTAL FORCE 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 0.000 121.702 partial forces TOTAL FORCE WITH 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 121.702000000 partial forces ------- Ba122.scf0 -------- --------- :ITE894:894. 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 = 0.17805E+00 :EFG001: EFG = -8.22926 *10**21 V / m**2 V20 TOT/SRF= -7.12675 -0.04170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11463 0.00000 0.00000 4.11463 0.00000 0.00000 0.00000 4.11463 0.00000 0.00000 4.11463 0.00000 0.00000 0.00000 -8.22926 0.00000 0.00000 -8.22926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51038E+00 :EFG002: EFG = 1.04884 *10**21 V / m**2 V20 TOT/SRF= 0.90832 -0.03012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52442 0.00000 0.00000 -0.52442 0.00000 0.00000 0.00000 -0.52442 0.00000 0.00000 -0.52442 0.00000 0.00000 0.00000 1.04884 0.00000 0.00000 1.04884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.30796 *10**21 V / m**2 V20 TOT/SRF= -0.26670 -0.00689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15398 0.00000 0.00000 0.15398 0.00000 0.00000 0.00000 0.15398 0.00000 0.00000 0.15398 0.00000 0.00000 0.00000 -0.30796 0.00000 0.00000 -0.30796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.272 0.000 0.000 574.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126121E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126121E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036041E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036041E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859813E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859813E-03 :DEN : DENSITY INTEGRALS = -12241.305794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51975 -0.77968 -0.74007 v5,v5c,v5x -1.51975 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84196 -1.07958 -0.76238 v5,v5c,v5x -1.84196 -1.07958 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847894 -3.3847894 -3.3797865 -3.3797865 -3.3766257 :EIG00006: -3.3755438 -2.0032514 -2.0032388 -2.0032388 -2.0032288 :EIG00011: -2.0032288 -2.0031888 -2.0023575 -2.0023001 -2.0022306 :EIG00016: -2.0021527 -1.4608739 -0.4018143 -0.3578160 -0.3578160 :EIG00021: -0.3150713 -0.1766489 0.1965135 0.2981649 0.3115970 :EIG00026: 0.3115970 0.3518358 0.3780687 0.3780687 0.4541840 :EIG00031: 0.4581363 0.4970578 0.5174570 0.5174570 0.5409740 :EIG00036: 0.6199581 0.7191420 0.7257354 0.7257354 0.7897473 :EIG00041: 0.8522249 0.8795956 0.9021991 0.9596058 0.9596058 :EIG00046: 0.9783581 1.1288162 1.1331249 1.1331249 1.1676179 :EIG00051: 1.1895390 1.1951609 1.1959611 1.1959611 1.2329273 :EIG00056: 1.2329273 1.2870865 1.4078309 1.4078309 1.4771307 :EIG00061: 1.5350622 1.5642173 1.5783166 1.5904115 1.5904115 :EIG00066: 1.6492725 1.8969179 1.9006910 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303334 0.344898 2.00000000 :BAN00027: 27 0.318656 0.361806 2.00000000 :BAN00028: 28 0.334971 0.394201 2.00000000 :BAN00029: 29 0.367787 0.420122 2.00000000 :BAN00030: 30 0.402487 0.457369 2.00000000 :BAN00031: 31 0.411819 0.497153 2.00000000 :BAN00032: 32 0.425838 0.502789 2.00000000 :BAN00033: 33 0.449733 0.531427 1.94059252 :BAN00034: 34 0.462268 0.532175 1.86461915 :BAN00035: 35 0.479177 0.605993 0.12707054 :BAN00036: 36 0.486107 0.632964 0.06771780 :BAN00037: 37 0.561246 0.719142 0.00000000 :BAN00038: 38 0.568591 0.725735 0.00000000 :BAN00039: 39 0.688496 0.842966 0.00000000 :BAN00040: 40 0.754832 0.907330 0.00000000 :BAN00041: 41 0.839290 0.960761 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00827 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.220726 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1767 0.0268 2.1247 4.3082 0.0000 1.2811 1.2632 1.1807 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3153 6.1004 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.001754 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803162 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3576 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5722 0.3162 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.316655 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429662520 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2044246504 = 26.1842094749 sum_i Sigma_oo(i)*n(i)/2= 81.9838448727 *n/2= 81.9814892224 :EORB -0.702215601624 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326016893 Ry :2S 001: 2S -431.308804070 Ry :2PP001: 2P* -406.201438642 Ry :2P 001: 2P -378.143517768 Ry :3S 001: 3S -90.233187651 Ry :3PP001: 3P* -79.700334136 Ry :3P 001: 3P -74.276905633 Ry :3DD001: 3D* -55.807511052 Ry :3D 001: 3D -54.651503743 Ry :4S 001: 4S -16.878456934 Ry :4PP001: 4P* -13.050365202 Ry :4P 001: 4P -11.920209465 Ry :4DD001: 4D* -5.670470120 Ry :4D 001: 4D -5.478403634 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280505937 Ry :2S 002: 2S -59.205161645 Ry :2PP002: 2P* -50.907325105 Ry :2P 002: 2P -49.989906518 Ry :3S 002: 3S -5.873966013 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.697 0.000 0.000 -452.697 :1S 003: 1S -860.107067498 Ry :2S 003: 2S -108.239735475 Ry :2PP003: 2P* -96.596263701 Ry :2P 003: 2P -93.908982253 Ry :3S 003: 3S -12.996942753 Ry :3PP003: 3P* -9.085914888 Ry :3P 003: 3P -8.716874187 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904412 0.000000 485343.552825 485746.457237 :RTO002: 2 6.069487 0.000000 15302.946381 15309.015868 :RTO003: 3 40.992603 0.000000 36570.157874 36611.150478 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490052 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353467 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023534 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347144 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004955 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003059 :DIS : CHARGE DISTANCE ( 0.0004955 for atom 2 spin 1) 0.0003315 :BIG check (qbig,qrms,qtot) 0.165D-03 0.261D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66455 DISTAN 0.0001082 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001790 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 0.8332 Expected 0.2414 Next 0.2798 All 0.7886 :INFO : Bounds 0.807D-01 0.200D+00 0.357D+00 0.807D-01 :DIRM : MEMORY 8/8 RESCALE 3.370 RED 0.833 PRED 0.241 NEXT 0.280 :INFO : DMIXM and Projections 0.807D-01 0.280D+00 :DIRP : |BROYD|= 0.402D-03 |PRATT|= 0.155D-03 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.218D-02 |PRATT|= 0.678D-03 ANGLE= 42.1 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347580 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986415 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.575 0.000 0.000 121.575 partial forces TOTAL FORCE 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 0.000 121.575 partial forces TOTAL FORCE WITH 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 121.575000000 partial forces ------- Ba122.scf0 -------- --------- :ITE895:895. 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 = 0.17804E+00 :EFG001: EFG = -8.23264 *10**21 V / m**2 V20 TOT/SRF= -7.12968 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11632 0.00000 0.00000 4.11632 0.00000 0.00000 0.00000 4.11632 0.00000 0.00000 4.11632 0.00000 0.00000 0.00000 -8.23264 0.00000 0.00000 -8.23264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.02881 *10**21 V / m**2 V20 TOT/SRF= 0.89098 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51441 0.00000 0.00000 -0.51441 0.00000 0.00000 0.00000 -0.51441 0.00000 0.00000 -0.51441 0.00000 0.00000 0.00000 1.02881 0.00000 0.00000 1.02881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.31751 *10**21 V / m**2 V20 TOT/SRF= -0.27497 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15876 0.00000 0.00000 0.15876 0.00000 0.00000 0.00000 0.15876 0.00000 0.00000 0.15876 0.00000 0.00000 0.00000 -0.31751 0.00000 0.00000 -0.31751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.376 0.000 0.000 574.376 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124941E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124941E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037062E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859511E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859511E-03 :DEN : DENSITY INTEGRALS = -12241.303891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51975 -0.77968 -0.74007 v5,v5c,v5x -1.51975 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84196 -1.07957 -0.76238 v5,v5c,v5x -1.84196 -1.07957 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847920 -3.3847920 -3.3797890 -3.3797890 -3.3765507 :EIG00006: -3.3754688 -2.0032889 -2.0032725 -2.0032725 -2.0032625 :EIG00011: -2.0032625 -2.0032263 -2.0023951 -2.0023326 -2.0022682 :EIG00016: -2.0021852 -1.4608720 -0.4018170 -0.3578136 -0.3578136 :EIG00021: -0.3150773 -0.1766567 0.1965182 0.2981584 0.3116158 :EIG00026: 0.3116158 0.3518259 0.3780759 0.3780759 0.4542182 :EIG00031: 0.4581791 0.4970471 0.5174806 0.5174806 0.5409615 :EIG00036: 0.6199557 0.7191377 0.7257441 0.7257441 0.7897438 :EIG00041: 0.8522267 0.8796077 0.9021961 0.9596036 0.9596036 :EIG00046: 0.9783590 1.1288245 1.1331285 1.1331285 1.1676188 :EIG00051: 1.1895435 1.1951604 1.1959627 1.1959627 1.2329219 :EIG00056: 1.2329219 1.2870864 1.4078319 1.4078319 1.4771325 :EIG00061: 1.5350592 1.5642143 1.5783119 1.5904167 1.5904167 :EIG00066: 1.6492715 1.8969202 1.9006948 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303351 0.344896 2.00000000 :BAN00027: 27 0.318667 0.361800 2.00000000 :BAN00028: 28 0.334978 0.394222 2.00000000 :BAN00029: 29 0.367792 0.420128 2.00000000 :BAN00030: 30 0.402498 0.457410 2.00000000 :BAN00031: 31 0.411840 0.497142 2.00000000 :BAN00032: 32 0.425853 0.502790 2.00000000 :BAN00033: 33 0.449749 0.531449 1.94057857 :BAN00034: 34 0.462303 0.532197 1.86451678 :BAN00035: 35 0.479214 0.606001 0.12709988 :BAN00036: 36 0.486121 0.632970 0.06780476 :BAN00037: 37 0.561259 0.719138 0.00000000 :BAN00038: 38 0.568600 0.725744 0.00000000 :BAN00039: 39 0.688497 0.842972 0.00000000 :BAN00040: 40 0.754831 0.907328 0.00000000 :BAN00041: 41 0.839289 0.960760 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072187 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.220620 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036029 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1765 0.0268 2.1247 4.3082 0.0000 1.2809 1.2634 1.1809 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3153 6.1002 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.026868 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803241 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5723 0.3162 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.315751 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429842827 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2044246504 = 26.1842094749 sum_i Sigma_oo(i)*n(i)/2= 81.9838448727 *n/2= 81.9814892224 :EORB -0.702215601624 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326044061 Ry :2S 001: 2S -431.308824317 Ry :2PP001: 2P* -406.201460434 Ry :2P 001: 2P -378.143539036 Ry :3S 001: 3S -90.233194772 Ry :3PP001: 3P* -79.700341873 Ry :3P 001: 3P -74.276912779 Ry :3DD001: 3D* -55.807519886 Ry :3D 001: 3D -54.651512359 Ry :4S 001: 4S -16.878454544 Ry :4PP001: 4P* -13.050362717 Ry :4P 001: 4P -11.920206752 Ry :4DD001: 4D* -5.670467215 Ry :4D 001: 4D -5.478400675 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280480822 Ry :2S 002: 2S -59.205137127 Ry :2PP002: 2P* -50.907300499 Ry :2P 002: 2P -49.989881919 Ry :3S 002: 3S -5.873942281 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.813 0.000 0.000 -452.813 :1S 003: 1S -860.107144903 Ry :2S 003: 2S -108.239799401 Ry :2PP003: 2P* -96.596330043 Ry :2P 003: 2P -93.909048276 Ry :3S 003: 3S -12.996979493 Ry :3PP003: 3P* -9.085951447 Ry :3P 003: 3P -8.716910279 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904586 0.000000 485343.555335 485746.459921 :RTO002: 2 6.069364 0.000000 15302.946286 15309.015650 :RTO003: 3 40.993027 0.000000 36570.159126 36611.152153 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2492231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351431 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024326 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347580 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002200 :DIS : CHARGE DISTANCE ( 0.0003096 for atom 2 spin 1) 0.0002282 :BIG check (qbig,qrms,qtot) 0.103D-03 0.172D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66476 DISTAN 0.0000903 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001064 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 0.7244 Expected 0.2798 Next 0.3594 All 0.6082 :INFO : Bounds 0.133D+00 0.200D+00 0.278D+00 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 3.274 RED 0.724 PRED 0.280 NEXT 0.359 :INFO : DMIXM and Projections 0.133D+00 0.359D+00 :DIRP : |BROYD|= 0.446D-03 |PRATT|= 0.206D-03 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.677D-03 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347815 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986364 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.563 0.000 0.000 121.563 partial forces TOTAL FORCE 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 0.000 121.563 partial forces TOTAL FORCE WITH 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 121.563000000 partial forces ------- Ba122.scf0 -------- --------- :ITE896:896. 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 = 0.17806E+00 :EFG001: EFG = -8.24233 *10**21 V / m**2 V20 TOT/SRF= -7.13806 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12116 0.00000 0.00000 4.12116 0.00000 0.00000 0.00000 4.12116 0.00000 0.00000 4.12116 0.00000 0.00000 0.00000 -8.24233 0.00000 0.00000 -8.24233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.01727 *10**21 V / m**2 V20 TOT/SRF= 0.88098 -0.03015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50863 0.00000 0.00000 -0.50863 0.00000 0.00000 0.00000 -0.50863 0.00000 0.00000 -0.50863 0.00000 0.00000 0.00000 1.01727 0.00000 0.00000 1.01727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32156 *10**21 V / m**2 V20 TOT/SRF= -0.27848 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16078 0.00000 0.00000 0.16078 0.00000 0.00000 0.00000 0.16078 0.00000 0.00000 0.16078 0.00000 0.00000 0.00000 -0.32156 0.00000 0.00000 -0.32156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.891 0.000 0.000 574.891 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122183E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037840E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037840E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859250E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859250E-03 :DEN : DENSITY INTEGRALS = -12241.304092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77967 -0.77967 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51975 -0.77967 -0.74007 v5,v5c,v5x -1.51975 -0.77967 -0.74007 :VZERY:v0,v0c,v0x -1.84196 -1.07957 -0.76239 v5,v5c,v5x -1.84196 -1.07957 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847938 -3.3847938 -3.3797908 -3.3797908 -3.3765124 :EIG00006: -3.3754304 -2.0033110 -2.0032936 -2.0032936 -2.0032836 :EIG00011: -2.0032836 -2.0032484 -2.0024174 -2.0023535 -2.0022905 :EIG00016: -2.0022061 -1.4608589 -0.4018097 -0.3578008 -0.3578008 :EIG00021: -0.3150867 -0.1766651 0.1965189 0.2981525 0.3116226 :EIG00026: 0.3116226 0.3518185 0.3780756 0.3780756 0.4542359 :EIG00031: 0.4582002 0.4970403 0.5174918 0.5174918 0.5409541 :EIG00036: 0.6199605 0.7191326 0.7257476 0.7257476 0.7897390 :EIG00041: 0.8522318 0.8796137 0.9021903 0.9596074 0.9596074 :EIG00046: 0.9783691 1.1288285 1.1331411 1.1331411 1.1676309 :EIG00051: 1.1895544 1.1951709 1.1959732 1.1959732 1.2329182 :EIG00056: 1.2329182 1.2870864 1.4078362 1.4078362 1.4771319 :EIG00061: 1.5350595 1.5642143 1.5783079 1.5904251 1.5904251 :EIG00066: 1.6492760 1.8969142 1.9006921 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303357 0.344892 2.00000000 :BAN00027: 27 0.318670 0.361794 2.00000000 :BAN00028: 28 0.334978 0.394231 2.00000000 :BAN00029: 29 0.367791 0.420129 2.00000000 :BAN00030: 30 0.402501 0.457431 2.00000000 :BAN00031: 31 0.411848 0.497135 2.00000000 :BAN00032: 32 0.425860 0.502792 2.00000000 :BAN00033: 33 0.449756 0.531458 1.94057274 :BAN00034: 34 0.462320 0.532206 1.86446517 :BAN00035: 35 0.479232 0.606006 0.12711253 :BAN00036: 36 0.486128 0.632974 0.06784957 :BAN00037: 37 0.561265 0.719133 0.00000000 :BAN00038: 38 0.568604 0.725748 0.00000000 :BAN00039: 39 0.688503 0.842975 0.00000000 :BAN00040: 40 0.754835 0.907333 0.00000000 :BAN00041: 41 0.839293 0.960763 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.221210 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1764 0.0268 2.1247 4.3082 0.0000 1.2808 1.2635 1.1809 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3153 6.1001 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.039731 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5723 0.3162 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.315596 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429997936 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2044246504 = 26.1842094749 sum_i Sigma_oo(i)*n(i)/2= 81.9838448727 *n/2= 81.9814892224 :EORB -0.702215601624 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326022070 Ry :2S 001: 2S -431.308802303 Ry :2PP001: 2P* -406.201438332 Ry :2P 001: 2P -378.143516959 Ry :3S 001: 3S -90.233174399 Ry :3PP001: 3P* -79.700321421 Ry :3P 001: 3P -74.276892425 Ry :3DD001: 3D* -55.807499241 Ry :3D 001: 3D -54.651491748 Ry :4S 001: 4S -16.878437446 Ry :4PP001: 4P* -13.050345760 Ry :4P 001: 4P -11.920189982 Ry :4DD001: 4D* -5.670450782 Ry :4D 001: 4D -5.478384302 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280470997 Ry :2S 002: 2S -59.205124899 Ry :2PP002: 2P* -50.907288632 Ry :2P 002: 2P -49.989870021 Ry :3S 002: 3S -5.873930139 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.145 0.000 0.000 -453.145 :1S 003: 1S -860.107167371 Ry :2S 003: 2S -108.239820924 Ry :2PP003: 2P* -96.596351603 Ry :2P 003: 2P -93.909069827 Ry :3S 003: 3S -12.997001587 Ry :3PP003: 3P* -9.085973460 Ry :3P 003: 3P -8.716932263 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904084 0.000000 485343.554782 485746.458866 :RTO002: 2 6.069319 0.000000 15302.946109 15309.015427 :RTO003: 3 40.993456 0.000000 36570.161514 36611.154970 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024924 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347815 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001461 :DIS : CHARGE DISTANCE ( 0.0002035 for atom 2 spin 1) 0.0001521 :BIG check (qbig,qrms,qtot) 0.678D-04 0.114D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66515 DISTAN 0.0000651 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000668 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.316D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 0.6760 Expected 0.3594 Next 0.0724 All 0.6365 :INFO : Bounds 0.200D+00 0.200D+00 0.138D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.161 RED 0.676 PRED 0.359 NEXT 0.072 :INFO : DMIXM and Projections 0.200D+00 0.724D-01 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.216D-03 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.178D-02 |PRATT|= 0.647D-03 ANGLE= 39.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697986 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348154 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026123 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986338 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.746 0.000 0.000 121.746 partial forces TOTAL FORCE 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 0.000 121.746 partial forces TOTAL FORCE WITH 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 121.746000000 partial forces ------- Ba122.scf0 -------- --------- :ITE897:897. 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 = 0.17807E+00 :EFG001: EFG = -8.26825 *10**21 V / m**2 V20 TOT/SRF= -7.16051 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13412 0.00000 0.00000 4.13412 0.00000 0.00000 0.00000 4.13412 0.00000 0.00000 4.13412 0.00000 0.00000 0.00000 -8.26825 0.00000 0.00000 -8.26825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.00087 *10**21 V / m**2 V20 TOT/SRF= 0.86678 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50044 0.00000 0.00000 -0.50044 0.00000 0.00000 0.00000 -0.50044 0.00000 0.00000 -0.50044 0.00000 0.00000 0.00000 1.00087 0.00000 0.00000 1.00087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.32523 *10**21 V / m**2 V20 TOT/SRF= -0.28166 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16261 0.00000 0.00000 0.16261 0.00000 0.00000 0.00000 0.16261 0.00000 0.00000 0.16261 0.00000 0.00000 0.00000 -0.32523 0.00000 0.00000 -0.32523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.854 0.000 0.000 575.854 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115096E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115096E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039233E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858653E-03 :DEN : DENSITY INTEGRALS = -12241.305343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74007 v5,v5c,v5x -1.51976 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847877 -3.3847877 -3.3797846 -3.3797846 -3.3764574 :EIG00006: -3.3753753 -2.0033332 -2.0033161 -2.0033161 -2.0033061 :EIG00011: -2.0033061 -2.0032706 -2.0024400 -2.0023763 -2.0023131 :EIG00016: -2.0022289 -1.4608448 -0.4018006 -0.3577874 -0.3577874 :EIG00021: -0.3150980 -0.1766763 0.1965201 0.2981501 0.3116362 :EIG00026: 0.3116362 0.3518175 0.3780783 0.3780783 0.4542620 :EIG00031: 0.4582330 0.4970403 0.5175123 0.5175123 0.5409535 :EIG00036: 0.6199628 0.7191256 0.7257540 0.7257540 0.7897308 :EIG00041: 0.8522372 0.8796242 0.9021839 0.9596144 0.9596144 :EIG00046: 0.9783802 1.1288347 1.1331540 1.1331540 1.1676437 :EIG00051: 1.1895668 1.1951807 1.1959845 1.1959845 1.2329147 :EIG00056: 1.2329147 1.2870821 1.4078422 1.4078422 1.4771325 :EIG00061: 1.5350593 1.5642166 1.5783078 1.5904356 1.5904356 :EIG00066: 1.6492800 1.8968973 1.9006843 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303370 0.344889 2.00000000 :BAN00027: 27 0.318678 0.361789 2.00000000 :BAN00028: 28 0.334983 0.394249 2.00000000 :BAN00029: 29 0.367793 0.420138 2.00000000 :BAN00030: 30 0.402511 0.457463 2.00000000 :BAN00031: 31 0.411866 0.497135 2.00000000 :BAN00032: 32 0.425872 0.502794 2.00000000 :BAN00033: 33 0.449777 0.531476 1.94055622 :BAN00034: 34 0.462348 0.532224 1.86440423 :BAN00035: 35 0.479262 0.606014 0.12713040 :BAN00036: 36 0.486143 0.632982 0.06790914 :BAN00037: 37 0.561280 0.719126 0.00000000 :BAN00038: 38 0.568616 0.725754 0.00000000 :BAN00039: 39 0.688508 0.842978 0.00000000 :BAN00040: 40 0.754838 0.907338 0.00000000 :BAN00041: 41 0.839297 0.960765 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072189 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1989 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.223372 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3082 0.0000 1.2806 1.2636 1.1810 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3153 6.0999 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.055667 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803399 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5724 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.315904 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429907432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2044246504 = 26.1842094749 sum_i Sigma_oo(i)*n(i)/2= 81.9838448727 *n/2= 81.9814892224 :EORB -0.702215601624 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325976889 Ry :2S 001: 2S -431.308760726 Ry :2PP001: 2P* -406.201395653 Ry :2P 001: 2P -378.143474634 Ry :3S 001: 3S -90.233144586 Ry :3PP001: 3P* -79.700291057 Ry :3P 001: 3P -74.276862637 Ry :3DD001: 3D* -55.807467736 Ry :3D 001: 3D -54.651460451 Ry :4S 001: 4S -16.878420178 Ry :4PP001: 4P* -13.050328776 Ry :4P 001: 4P -11.920173470 Ry :4DD001: 4D* -5.670434789 Ry :4D 001: 4D -5.478368437 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280466050 Ry :2S 002: 2S -59.205110531 Ry :2PP002: 2P* -50.907275767 Ry :2P 002: 2P -49.989857025 Ry :3S 002: 3S -5.873907047 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.765 0.000 0.000 -453.765 :1S 003: 1S -860.107163971 Ry :2S 003: 2S -108.239824487 Ry :2PP003: 2P* -96.596353600 Ry :2P 003: 2P -93.909072018 Ry :3S 003: 3S -12.997024407 Ry :3PP003: 3P* -9.085996191 Ry :3P 003: 3P -8.716955223 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904019 0.000000 485343.552175 485746.456194 :RTO002: 2 6.069204 0.000000 15302.945846 15309.015050 :RTO003: 3 40.994102 0.000000 36570.167637 36611.161739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494911 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697944 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348502 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697986 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348154 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026123 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000263 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000214 :DIS : CHARGE DISTANCE ( 0.0000263 for atom 2 spin 1) 0.0000200 :BIG check (qbig,qrms,qtot) 0.876D-05 0.152D-04 0.200D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66613 DISTAN 0.0000071 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000100 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 0.1310 Expected 0.0724 Next 0.3413 All 0.1459 :INFO : Bounds 0.400D+00 0.200D+00 0.293D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.108 RED 0.131 PRED 0.072 NEXT 0.341 :INFO : DMIXM and Projections 0.200D+00 0.341D+00 :DIRP : |BROYD|= 0.209D-04 |PRATT|= 0.232D-04 ANGLE= 93.0 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.942D-04 ANGLE= 130.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697982 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348122 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986290 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.089 0.000 0.000 122.089 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 0.000 122.089 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 122.089000000 partial forces ------- Ba122.scf0 -------- --------- :ITE898:898. 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 = 0.17807E+00 :EFG001: EFG = -8.26851 *10**21 V / m**2 V20 TOT/SRF= -7.16074 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13425 0.00000 0.00000 4.13425 0.00000 0.00000 0.00000 4.13425 0.00000 0.00000 4.13425 0.00000 0.00000 0.00000 -8.26851 0.00000 0.00000 -8.26851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.00211 *10**21 V / m**2 V20 TOT/SRF= 0.86786 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50106 0.00000 0.00000 -0.50106 0.00000 0.00000 0.00000 -0.50106 0.00000 0.00000 -0.50106 0.00000 0.00000 0.00000 1.00211 0.00000 0.00000 1.00211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.32529 *10**21 V / m**2 V20 TOT/SRF= -0.28171 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16264 0.00000 0.00000 0.16264 0.00000 0.00000 0.00000 0.16264 0.00000 0.00000 0.16264 0.00000 0.00000 0.00000 -0.32529 0.00000 0.00000 -0.32529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.867 0.000 0.000 575.867 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115080E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115080E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039197E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858619E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858619E-03 :DEN : DENSITY INTEGRALS = -12241.305264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74007 v5,v5c,v5x -1.51976 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847902 -3.3847902 -3.3797871 -3.3797871 -3.3764632 :EIG00006: -3.3753812 -2.0033322 -2.0033151 -2.0033151 -2.0033051 :EIG00011: -2.0033051 -2.0032696 -2.0024390 -2.0023753 -2.0023121 :EIG00016: -2.0022279 -1.4608442 -0.4018001 -0.3577869 -0.3577869 :EIG00021: -0.3150979 -0.1766760 0.1965198 0.2981493 0.3116340 :EIG00026: 0.3116340 0.3518159 0.3780771 0.3780771 0.4542592 :EIG00031: 0.4582292 0.4970385 0.5175097 0.5175097 0.5409516 :EIG00036: 0.6199634 0.7191255 0.7257529 0.7257529 0.7897308 :EIG00041: 0.8522372 0.8796230 0.9021830 0.9596146 0.9596146 :EIG00046: 0.9783808 1.1288341 1.1331544 1.1331544 1.1676443 :EIG00051: 1.1895669 1.1951812 1.1959849 1.1959849 1.2329148 :EIG00056: 1.2329148 1.2870822 1.4078423 1.4078423 1.4771323 :EIG00061: 1.5350593 1.5642168 1.5783073 1.5904355 1.5904355 :EIG00066: 1.6492801 1.8968969 1.9006838 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303368 0.344888 2.00000000 :BAN00027: 27 0.318676 0.361789 2.00000000 :BAN00028: 28 0.334982 0.394246 2.00000000 :BAN00029: 29 0.367792 0.420136 2.00000000 :BAN00030: 30 0.402509 0.457459 2.00000000 :BAN00031: 31 0.411863 0.497133 2.00000000 :BAN00032: 32 0.425870 0.502793 2.00000000 :BAN00033: 33 0.449774 0.531474 1.94055880 :BAN00034: 34 0.462344 0.532222 1.86440860 :BAN00035: 35 0.479258 0.606013 0.12712873 :BAN00036: 36 0.486140 0.632981 0.06790387 :BAN00037: 37 0.561277 0.719125 0.00000000 :BAN00038: 38 0.568614 0.725753 0.00000000 :BAN00039: 39 0.688508 0.842977 0.00000000 :BAN00040: 40 0.754838 0.907338 0.00000000 :BAN00041: 41 0.839297 0.960766 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072184 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1989 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.223390 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3082 0.0000 1.2807 1.2636 1.1810 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3153 6.1000 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.054534 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803391 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5724 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.315881 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429968313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2044246504 = 26.1842094749 sum_i Sigma_oo(i)*n(i)/2= 81.9838448727 *n/2= 81.9814892224 :EORB -0.702215601624 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325975574 Ry :2S 001: 2S -431.308759584 Ry :2PP001: 2P* -406.201394474 Ry :2P 001: 2P -378.143473468 Ry :3S 001: 3S -90.233143746 Ry :3PP001: 3P* -79.700290204 Ry :3P 001: 3P -74.276861797 Ry :3DD001: 3D* -55.807466858 Ry :3D 001: 3D -54.651459578 Ry :4S 001: 4S -16.878419564 Ry :4PP001: 4P* -13.050328167 Ry :4P 001: 4P -11.920172869 Ry :4DD001: 4D* -5.670434200 Ry :4D 001: 4D -5.478367850 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280469531 Ry :2S 002: 2S -59.205114821 Ry :2PP002: 2P* -50.907279966 Ry :2P 002: 2P -49.989861231 Ry :3S 002: 3S -5.873910774 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.774 0.000 0.000 -453.774 :1S 003: 1S -860.107163136 Ry :2S 003: 2S -108.239823610 Ry :2PP003: 2P* -96.596352737 Ry :2P 003: 2P -93.909071154 Ry :3S 003: 3S -12.997023356 Ry :3PP003: 3P* -9.085995146 Ry :3P 003: 3P -8.716954177 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903942 0.000000 485343.552112 485746.456054 :RTO002: 2 6.069213 0.000000 15302.945862 15309.015075 :RTO003: 3 40.994081 0.000000 36570.167570 36611.161650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348759 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025831 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697982 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348122 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000085 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000296 :DIS : CHARGE DISTANCE ( 0.0000438 for atom 2 spin 1) 0.0000311 :BIG check (qbig,qrms,qtot) 0.146D-04 0.238D-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 15.66613 DISTAN 0.0000078 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000150 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 1.3167 Expected 0.3413 Next 0.2543 All 1.4775 :INFO : Bounds 0.135D+00 0.200D+00 0.393D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 3.337 RED 1.317 PRED 0.341 NEXT 0.254 :INFO : DMIXM and Projections 0.135D+00 0.254D+00 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.185D-04 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.423D-03 |PRATT|= 0.946D-04 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698003 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986297 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.093 0.000 0.000 122.093 partial forces TOTAL FORCE 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 0.000 122.093 partial forces TOTAL FORCE WITH 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 122.093000000 partial forces ------- Ba122.scf0 -------- --------- :ITE899:899. 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 = 0.17807E+00 :EFG001: EFG = -8.27078 *10**21 V / m**2 V20 TOT/SRF= -7.16270 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13539 0.00000 0.00000 4.13539 0.00000 0.00000 0.00000 4.13539 0.00000 0.00000 4.13539 0.00000 0.00000 0.00000 -8.27078 0.00000 0.00000 -8.27078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 0.99901 *10**21 V / m**2 V20 TOT/SRF= 0.86517 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49951 0.00000 0.00000 -0.49951 0.00000 0.00000 0.00000 -0.49951 0.00000 0.00000 -0.49951 0.00000 0.00000 0.00000 0.99901 0.00000 0.00000 0.99901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.32782 *10**21 V / m**2 V20 TOT/SRF= -0.28390 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16391 0.00000 0.00000 0.16391 0.00000 0.00000 0.00000 0.16391 0.00000 0.00000 0.16391 0.00000 0.00000 0.00000 -0.32782 0.00000 0.00000 -0.32782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.916 0.000 0.000 575.916 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114492E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039504E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039504E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858545E-03 :DEN : DENSITY INTEGRALS = -12241.305060 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74007 v5,v5c,v5x -1.51976 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847883 -3.3847883 -3.3797853 -3.3797853 -3.3764476 :EIG00006: -3.3753656 -2.0033394 -2.0033215 -2.0033215 -2.0033115 :EIG00011: -2.0033115 -2.0032768 -2.0024463 -2.0023814 -2.0023194 :EIG00016: -2.0022340 -1.4608445 -0.4018009 -0.3577871 -0.3577871 :EIG00021: -0.3150990 -0.1766777 0.1965209 0.2981495 0.3116386 :EIG00026: 0.3116386 0.3518163 0.3780791 0.3780791 0.4542666 :EIG00031: 0.4582386 0.4970390 0.5175155 0.5175155 0.5409517 :EIG00036: 0.6199620 0.7191247 0.7257548 0.7257548 0.7897299 :EIG00041: 0.8522374 0.8796258 0.9021832 0.9596144 0.9596144 :EIG00046: 0.9783804 1.1288359 1.1331545 1.1331545 1.1676440 :EIG00051: 1.1895676 1.1951805 1.1959850 1.1959850 1.2329139 :EIG00056: 1.2329139 1.2870816 1.4078428 1.4078428 1.4771330 :EIG00061: 1.5350587 1.5642164 1.5783073 1.5904366 1.5904366 :EIG00066: 1.6492796 1.8968966 1.9006845 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303372 0.344888 2.00000000 :BAN00027: 27 0.318679 0.361788 2.00000000 :BAN00028: 28 0.334984 0.394252 2.00000000 :BAN00029: 29 0.367794 0.420139 2.00000000 :BAN00030: 30 0.402513 0.457468 2.00000000 :BAN00031: 31 0.411869 0.497134 2.00000000 :BAN00032: 32 0.425874 0.502794 2.00000000 :BAN00033: 33 0.449780 0.531479 1.94055396 :BAN00034: 34 0.462353 0.532227 1.86439087 :BAN00035: 35 0.479266 0.606015 0.12713463 :BAN00036: 36 0.486145 0.632982 0.06792053 :BAN00037: 37 0.561281 0.719125 0.00000000 :BAN00038: 38 0.568617 0.725755 0.00000000 :BAN00039: 39 0.688508 0.842978 0.00000000 :BAN00040: 40 0.754838 0.907337 0.00000000 :BAN00041: 41 0.839296 0.960765 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072193 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1989 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.223512 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035707 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3082 0.0000 1.2806 1.2637 1.1810 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3694 0.3153 6.0999 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.059025 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803412 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5724 0.3162 0.0572 0.4210 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.315757 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429955011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2044246504 = 26.1842094749 sum_i Sigma_oo(i)*n(i)/2= 81.9838448727 *n/2= 81.9814892224 :EORB -0.702215601624 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325978457 Ry :2S 001: 2S -431.308761675 Ry :2PP001: 2P* -406.201396730 Ry :2P 001: 2P -378.143475667 Ry :3S 001: 3S -90.233144514 Ry :3PP001: 3P* -79.700291035 Ry :3P 001: 3P -74.276862569 Ry :3DD001: 3D* -55.807467794 Ry :3D 001: 3D -54.651460492 Ry :4S 001: 4S -16.878419533 Ry :4PP001: 4P* -13.050328138 Ry :4P 001: 4P -11.920172831 Ry :4DD001: 4D* -5.670434165 Ry :4D 001: 4D -5.478367814 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280461846 Ry :2S 002: 2S -59.205108122 Ry :2PP002: 2P* -50.907273152 Ry :2P 002: 2P -49.989854427 Ry :3S 002: 3S -5.873904245 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.822 0.000 0.000 -453.822 :1S 003: 1S -860.107175642 Ry :2S 003: 2S -108.239834057 Ry :2PP003: 2P* -96.596363534 Ry :2P 003: 2P -93.909081905 Ry :3S 003: 3S -12.997030320 Ry :3PP003: 3P* -9.086002086 Ry :3P 003: 3P -8.716961057 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904051 0.000000 485343.552347 485746.456398 :RTO002: 2 6.069176 0.000000 15302.945824 15309.015000 :RTO003: 3 40.994188 0.000000 36570.167934 36611.162121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697985 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348211 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698003 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000136 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DIS : CHARGE DISTANCE ( 0.0000136 for atom 2 spin 1) 0.0000084 :BIG check (qbig,qrms,qtot) 0.453D-05 0.669D-05 0.838D-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 15.66623 DISTAN 0.0000031 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000036 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 0.3232 Expected 0.2543 Next 0.6538 All 0.2452 :INFO : Bounds 0.271D+00 0.200D+00 0.153D+00 0.153D+00 :DIRM : MEMORY 8/8 RESCALE 3.348 RED 0.323 PRED 0.254 NEXT 0.654 :INFO : DMIXM and Projections 0.153D+00 0.654D+00 :DIRP : |BROYD|= 0.274D-04 |PRATT|= 0.821D-05 ANGLE= 54.1 DEGREES :DIRB : |BROYD|= 0.811D-04 |PRATT|= 0.262D-04 ANGLE= 37.7 DEGREES MSEC1 MIXING SCHEME WITH 0.153 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697994 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348240 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986284 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.094 0.000 0.000 122.094 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 0.000 122.094 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 122.094000000 partial forces ------- Ba122.scf0 -------- --------- :ITE900:900. 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 = 0.17807E+00 :EFG001: EFG = -8.27084 *10**21 V / m**2 V20 TOT/SRF= -7.16275 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13542 0.00000 0.00000 4.13542 0.00000 0.00000 0.00000 4.13542 0.00000 0.00000 4.13542 0.00000 0.00000 0.00000 -8.27084 0.00000 0.00000 -8.27084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.00005 *10**21 V / m**2 V20 TOT/SRF= 0.86607 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50002 0.00000 0.00000 -0.50002 0.00000 0.00000 0.00000 -0.50002 0.00000 0.00000 -0.50002 0.00000 0.00000 0.00000 1.00005 0.00000 0.00000 1.00005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.32901 *10**21 V / m**2 V20 TOT/SRF= -0.28494 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16451 0.00000 0.00000 0.16451 0.00000 0.00000 0.00000 0.16451 0.00000 0.00000 0.16451 0.00000 0.00000 0.00000 -0.32901 0.00000 0.00000 -0.32901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.912 0.000 0.000 575.912 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114570E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114570E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039559E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039559E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858528E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858528E-03 :DEN : DENSITY INTEGRALS = -12241.305002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74007 v5,v5c,v5x -1.51976 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847892 -3.3847892 -3.3797862 -3.3797862 -3.3764486 :EIG00006: -3.3753666 -2.0033396 -2.0033213 -2.0033213 -2.0033113 :EIG00011: -2.0033113 -2.0032769 -2.0024465 -2.0023811 -2.0023196 :EIG00016: -2.0022337 -1.4608448 -0.4018012 -0.3577875 -0.3577875 :EIG00021: -0.3150988 -0.1766777 0.1965209 0.2981495 0.3116382 :EIG00026: 0.3116382 0.3518159 0.3780789 0.3780789 0.4542661 :EIG00031: 0.4582381 0.4970384 0.5175150 0.5175150 0.5409509 :EIG00036: 0.6199615 0.7191246 0.7257543 0.7257543 0.7897300 :EIG00041: 0.8522372 0.8796256 0.9021832 0.9596142 0.9596142 :EIG00046: 0.9783800 1.1288360 1.1331542 1.1331542 1.1676436 :EIG00051: 1.1895674 1.1951802 1.1959848 1.1959848 1.2329139 :EIG00056: 1.2329139 1.2870815 1.4078428 1.4078428 1.4771331 :EIG00061: 1.5350586 1.5642164 1.5783071 1.5904364 1.5904364 :EIG00066: 1.6492792 1.8968970 1.9006848 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303372 0.344888 2.00000000 :BAN00027: 27 0.318679 0.361788 2.00000000 :BAN00028: 28 0.334984 0.394251 2.00000000 :BAN00029: 29 0.367793 0.420138 2.00000000 :BAN00030: 30 0.402512 0.457467 2.00000000 :BAN00031: 31 0.411868 0.497133 2.00000000 :BAN00032: 32 0.425874 0.502794 2.00000000 :BAN00033: 33 0.449780 0.531479 1.94055441 :BAN00034: 34 0.462352 0.532227 1.86439102 :BAN00035: 35 0.479266 0.606015 0.12713473 :BAN00036: 36 0.486144 0.632982 0.06791984 :BAN00037: 37 0.561280 0.719125 0.00000000 :BAN00038: 38 0.568617 0.725754 0.00000000 :BAN00039: 39 0.688507 0.842978 0.00000000 :BAN00040: 40 0.754838 0.907337 0.00000000 :BAN00041: 41 0.839296 0.960765 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60056 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225953 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1768 0.0268 2.1247 4.3083 0.0000 1.2788 1.2663 1.1797 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2812 0.3694 0.3154 6.1005 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.138670 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5722 0.3161 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.310749 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429806848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1947596978 = 26.1827653155 sum_i Sigma_oo(i)*n(i)/2= 81.9747302349 *n/2= 81.9409007337 :EORB -0.69766992525 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325978805 Ry :2S 001: 2S -431.308762093 Ry :2PP001: 2P* -406.201397145 Ry :2P 001: 2P -378.143476084 Ry :3S 001: 3S -90.233144856 Ry :3PP001: 3P* -79.700291380 Ry :3P 001: 3P -74.276862909 Ry :3DD001: 3D* -55.807468153 Ry :3D 001: 3D -54.651460850 Ry :4S 001: 4S -16.878419730 Ry :4PP001: 4P* -13.050328337 Ry :4P 001: 4P -11.920173030 Ry :4DD001: 4D* -5.670434379 Ry :4D 001: 4D -5.478368028 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280460960 Ry :2S 002: 2S -59.205109116 Ry :2PP002: 2P* -50.907273904 Ry :2P 002: 2P -49.989855201 Ry :3S 002: 3S -5.873905341 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.830 0.000 0.000 -453.830 :1S 003: 1S -860.107176622 Ry :2S 003: 2S -108.239834510 Ry :2PP003: 2P* -96.596364082 Ry :2P 003: 2P -93.909082441 Ry :3S 003: 3S -12.997030202 Ry :3PP003: 3P* -9.086001983 Ry :3P 003: 3P -8.716960954 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901877 0.000000 485343.552356 485746.454234 :RTO002: 2 6.069302 0.000000 15302.945836 15309.015138 :RTO003: 3 40.995178 0.000000 36570.167609 36611.162788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354802 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697994 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348240 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005695 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001236 :DIS : CHARGE DISTANCE ( 0.0005695 for atom 2 spin 1) 0.0003058 :BIG check (qbig,qrms,qtot) 0.190D-03 0.265D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0000780 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002389 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 50.6792 Expected 0.6538 Next 0.0163 All 63.8378 :INFO : Bounds 0.765D-01 0.200D+00 0.615D+01 0.765D-01 :DIRM : MEMORY 8/8 RESCALE 3.510 RED 50.679 PRED 0.654 NEXT 0.016 :INFO : DMIXM and Projections 0.765D-01 0.163D-01 :DIRP : |BROYD|= 0.484D-04 |PRATT|= 0.110D-03 ANGLE= 92.7 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.841D-03 ANGLE= 113.4 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553411 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697994 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348214 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.981571 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.082 0.000 0.000 122.082 partial forces TOTAL FORCE 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 0.000 122.082 partial forces TOTAL FORCE WITH 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 122.082000000 partial forces ------- Ba122.scf0 -------- --------- :ITE901:901. 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 = 0.17807E+00 :EFG001: EFG = -8.27029 *10**21 V / m**2 V20 TOT/SRF= -7.16228 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13515 0.00000 0.00000 4.13515 0.00000 0.00000 0.00000 4.13515 0.00000 0.00000 4.13515 0.00000 0.00000 0.00000 -8.27029 0.00000 0.00000 -8.27029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 0.99858 *10**21 V / m**2 V20 TOT/SRF= 0.86479 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49929 0.00000 0.00000 -0.49929 0.00000 0.00000 0.00000 -0.49929 0.00000 0.00000 -0.49929 0.00000 0.00000 0.00000 0.99858 0.00000 0.00000 0.99858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.32725 *10**21 V / m**2 V20 TOT/SRF= -0.28340 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16362 0.00000 0.00000 0.16362 0.00000 0.00000 0.00000 0.16362 0.00000 0.00000 0.16362 0.00000 0.00000 0.00000 -0.32725 0.00000 0.00000 -0.32725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.891 0.000 0.000 575.891 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114589E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039435E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039435E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858537E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858537E-03 :DEN : DENSITY INTEGRALS = -12241.304980 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74007 v5,v5c,v5x -1.51976 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847897 -3.3847897 -3.3797866 -3.3797866 -3.3764486 :EIG00006: -3.3753666 -2.0033380 -2.0033203 -2.0033203 -2.0033103 :EIG00011: -2.0033103 -2.0032754 -2.0024449 -2.0023802 -2.0023180 :EIG00016: -2.0022328 -1.4608452 -0.4018013 -0.3577878 -0.3577878 :EIG00021: -0.3150985 -0.1766772 0.1965208 0.2981490 0.3116383 :EIG00026: 0.3116383 0.3518154 0.3780791 0.3780791 0.4542659 :EIG00031: 0.4582379 0.4970377 0.5175149 0.5175149 0.5409505 :EIG00036: 0.6199618 0.7191247 0.7257547 0.7257547 0.7897302 :EIG00041: 0.8522371 0.8796257 0.9021829 0.9596141 0.9596141 :EIG00046: 0.9783799 1.1288359 1.1331538 1.1331538 1.1676432 :EIG00051: 1.1895669 1.1951798 1.1959843 1.1959843 1.2329140 :EIG00056: 1.2329140 1.2870816 1.4078423 1.4078423 1.4771329 :EIG00061: 1.5350586 1.5642165 1.5783072 1.5904360 1.5904360 :EIG00066: 1.6492793 1.8968968 1.9006844 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303372 0.344889 2.00000000 :BAN00027: 27 0.318679 0.361788 2.00000000 :BAN00028: 28 0.334984 0.394251 2.00000000 :BAN00029: 29 0.367794 0.420138 2.00000000 :BAN00030: 30 0.402512 0.457467 2.00000000 :BAN00031: 31 0.411868 0.497133 2.00000000 :BAN00032: 32 0.425873 0.502794 2.00000000 :BAN00033: 33 0.449779 0.531478 1.94055490 :BAN00034: 34 0.462352 0.532226 1.86439029 :BAN00035: 35 0.479266 0.606015 0.12713466 :BAN00036: 36 0.486144 0.632982 0.06792016 :BAN00037: 37 0.561280 0.719125 0.00000000 :BAN00038: 38 0.568616 0.725755 0.00000000 :BAN00039: 39 0.688507 0.842978 0.00000000 :BAN00040: 40 0.754837 0.907337 0.00000000 :BAN00041: 41 0.839296 0.960765 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60056 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225966 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1768 0.0268 2.1247 4.3083 0.0000 1.2788 1.2664 1.1797 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2812 0.3694 0.3154 6.1005 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.138811 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803283 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5722 0.3161 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.310799 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429789973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1947596978 = 26.1827653155 sum_i Sigma_oo(i)*n(i)/2= 81.9747302349 *n/2= 81.9409007337 :EORB -0.69766992525 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325980409 Ry :2S 001: 2S -431.308763500 Ry :2PP001: 2P* -406.201398582 Ry :2P 001: 2P -378.143477511 Ry :3S 001: 3S -90.233146105 Ry :3PP001: 3P* -79.700292637 Ry :3P 001: 3P -74.276864159 Ry :3DD001: 3D* -55.807469416 Ry :3D 001: 3D -54.651462110 Ry :4S 001: 4S -16.878420819 Ry :4PP001: 4P* -13.050329409 Ry :4P 001: 4P -11.920174084 Ry :4DD001: 4D* -5.670435374 Ry :4D 001: 4D -5.478369016 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280465482 Ry :2S 002: 2S -59.205110696 Ry :2PP002: 2P* -50.907275876 Ry :2P 002: 2P -49.989857138 Ry :3S 002: 3S -5.873905560 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.803 0.000 0.000 -453.803 :1S 003: 1S -860.107173759 Ry :2S 003: 2S -108.239832455 Ry :2PP003: 2P* -96.596361887 Ry :2P 003: 2P -93.909080264 Ry :3S 003: 3S -12.997029001 Ry :3PP003: 3P* -9.086000766 Ry :3P 003: 3P -8.716959741 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901921 0.000000 485343.552416 485746.454337 :RTO002: 2 6.069311 0.000000 15302.945855 15309.015166 :RTO003: 3 40.995149 0.000000 36570.167957 36611.163106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486269 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354846 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024745 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553411 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697994 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348214 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005699 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001309 :DIS : CHARGE DISTANCE ( 0.0005699 for atom 2 spin 1) 0.0003091 :BIG check (qbig,qrms,qtot) 0.190D-03 0.265D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66621 DISTAN 0.0000783 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002404 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 1.0048 Expected 0.0163 Next 0.0086 All 1.0059 :INFO : Bounds 0.760D-01 0.200D+00 0.117D+02 0.760D-01 :DIRM : MEMORY 8/8 RESCALE 3.704 RED 1.005 PRED 0.016 NEXT 0.009 :INFO : DMIXM and Projections 0.760D-01 0.856D-02 :DIRP : |BROYD|= 0.609D-04 |PRATT|= 0.116D-03 ANGLE= 75.7 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.842D-03 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697994 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.981571 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.088 0.000 0.000 122.088 partial forces TOTAL FORCE 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 0.000 122.088 partial forces TOTAL FORCE WITH 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 122.088000000 partial forces ------- Ba122.scf0 -------- --------- :ITE902:902. 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 = 0.17807E+00 :EFG001: EFG = -8.27044 *10**21 V / m**2 V20 TOT/SRF= -7.16241 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13522 0.00000 0.00000 4.13522 0.00000 0.00000 0.00000 4.13522 0.00000 0.00000 4.13522 0.00000 0.00000 0.00000 -8.27044 0.00000 0.00000 -8.27044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.00076 *10**21 V / m**2 V20 TOT/SRF= 0.86669 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50038 0.00000 0.00000 -0.50038 0.00000 0.00000 0.00000 -0.50038 0.00000 0.00000 -0.50038 0.00000 0.00000 0.00000 1.00076 0.00000 0.00000 1.00076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.32955 *10**21 V / m**2 V20 TOT/SRF= -0.28540 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16477 0.00000 0.00000 0.16477 0.00000 0.00000 0.00000 0.16477 0.00000 0.00000 0.16477 0.00000 0.00000 0.00000 -0.32955 0.00000 0.00000 -0.32955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.914 0.000 0.000 575.914 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114713E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039593E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858563E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858563E-03 :DEN : DENSITY INTEGRALS = -12241.305071 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74007 v5,v5c,v5x -1.51976 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847883 -3.3847883 -3.3797853 -3.3797853 -3.3764485 :EIG00006: -3.3753665 -2.0033401 -2.0033216 -2.0033216 -2.0033116 :EIG00011: -2.0033116 -2.0032775 -2.0024470 -2.0023814 -2.0023201 :EIG00016: -2.0022340 -1.4608444 -0.4018011 -0.3577871 -0.3577871 :EIG00021: -0.3150990 -0.1766778 0.1965210 0.2981499 0.3116383 :EIG00026: 0.3116383 0.3518165 0.3780788 0.3780788 0.4542662 :EIG00031: 0.4582381 0.4970393 0.5175151 0.5175151 0.5409518 :EIG00036: 0.6199617 0.7191247 0.7257543 0.7257543 0.7897300 :EIG00041: 0.8522375 0.8796255 0.9021836 0.9596143 0.9596143 :EIG00046: 0.9783802 1.1288359 1.1331546 1.1331546 1.1676440 :EIG00051: 1.1895678 1.1951807 1.1959852 1.1959852 1.2329138 :EIG00056: 1.2329138 1.2870817 1.4078431 1.4078431 1.4771331 :EIG00061: 1.5350587 1.5642162 1.5783071 1.5904367 1.5904367 :EIG00066: 1.6492794 1.8968974 1.9006852 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303372 0.344888 2.00000000 :BAN00027: 27 0.318679 0.361788 2.00000000 :BAN00028: 28 0.334984 0.394252 2.00000000 :BAN00029: 29 0.367794 0.420139 2.00000000 :BAN00030: 30 0.402513 0.457468 2.00000000 :BAN00031: 31 0.411869 0.497134 2.00000000 :BAN00032: 32 0.425874 0.502794 2.00000000 :BAN00033: 33 0.449780 0.531479 1.94055405 :BAN00034: 34 0.462352 0.532227 1.86439218 :BAN00035: 35 0.479266 0.606015 0.12713443 :BAN00036: 36 0.486144 0.632982 0.06791934 :BAN00037: 37 0.561281 0.719125 0.00000000 :BAN00038: 38 0.568617 0.725754 0.00000000 :BAN00039: 39 0.688508 0.842978 0.00000000 :BAN00040: 40 0.754838 0.907337 0.00000000 :BAN00041: 41 0.839296 0.960765 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60056 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225888 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1768 0.0268 2.1247 4.3083 0.0000 1.2788 1.2663 1.1797 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2812 0.3694 0.3154 6.1005 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.138396 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803288 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5723 0.3161 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.310743 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429799985 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1947596978 = 26.1827653155 sum_i Sigma_oo(i)*n(i)/2= 81.9747302349 *n/2= 81.9409007337 :EORB -0.69766992525 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325978038 Ry :2S 001: 2S -431.308761385 Ry :2PP001: 2P* -406.201396435 Ry :2P 001: 2P -378.143475376 Ry :3S 001: 3S -90.233144088 Ry :3PP001: 3P* -79.700290614 Ry :3P 001: 3P -74.276862140 Ry :3DD001: 3D* -55.807467398 Ry :3D 001: 3D -54.651460093 Ry :4S 001: 4S -16.878418910 Ry :4PP001: 4P* -13.050327523 Ry :4P 001: 4P -11.920172220 Ry :4DD001: 4D* -5.670433596 Ry :4D 001: 4D -5.478367247 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280457806 Ry :2S 002: 2S -59.205107088 Ry :2PP002: 2P* -50.907271708 Ry :2P 002: 2P -49.989853019 Ry :3S 002: 3S -5.873904672 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.835 0.000 0.000 -453.835 :1S 003: 1S -860.107177580 Ry :2S 003: 2S -108.239835187 Ry :2PP003: 2P* -96.596364810 Ry :2P 003: 2P -93.909083163 Ry :3S 003: 3S -12.997030572 Ry :3PP003: 3P* -9.086002360 Ry :3P 003: 3P -8.716961331 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901840 0.000000 485343.552356 485746.454196 :RTO002: 2 6.069302 0.000000 15302.945819 15309.015121 :RTO003: 3 40.995188 0.000000 36570.167362 36611.162550 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696223 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354764 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697994 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026037 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005658 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001203 :DIS : CHARGE DISTANCE ( 0.0005658 for atom 2 spin 1) 0.0003028 :BIG check (qbig,qrms,qtot) 0.189D-03 0.263D-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 15.66621 DISTAN 0.0000774 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002375 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 0.9884 Expected 0.0086 Next 0.0087 All 0.9879 :INFO : Bounds 0.770D-01 0.200D+00 0.115D+02 0.770D-01 :DIRM : MEMORY 8/8 RESCALE 3.775 RED 0.988 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.770D-01 0.867D-02 :DIRP : |BROYD|= 0.103D-04 |PRATT|= 0.118D-03 ANGLE= 125.8 DEGREES :DIRB : |BROYD|= 0.320D-04 |PRATT|= 0.842D-03 ANGLE= 141.6 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553434 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348247 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.981569 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.079 0.000 0.000 122.079 partial forces TOTAL FORCE 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 0.000 122.079 partial forces TOTAL FORCE WITH 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 122.079000000 partial forces ------- Ba122.scf0 -------- --------- :ITE903:903. 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 = 0.17807E+00 :EFG001: EFG = -8.27059 *10**21 V / m**2 V20 TOT/SRF= -7.16254 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13529 0.00000 0.00000 4.13529 0.00000 0.00000 0.00000 4.13529 0.00000 0.00000 4.13529 0.00000 0.00000 0.00000 -8.27059 0.00000 0.00000 -8.27059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.00042 *10**21 V / m**2 V20 TOT/SRF= 0.86639 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50021 0.00000 0.00000 -0.50021 0.00000 0.00000 0.00000 -0.50021 0.00000 0.00000 -0.50021 0.00000 0.00000 0.00000 1.00042 0.00000 0.00000 1.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.32939 *10**21 V / m**2 V20 TOT/SRF= -0.28526 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16470 0.00000 0.00000 0.16470 0.00000 0.00000 0.00000 0.16470 0.00000 0.00000 0.16470 0.00000 0.00000 0.00000 -0.32939 0.00000 0.00000 -0.32939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.921 0.000 0.000 575.921 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114657E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114657E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039575E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858538E-03 :DEN : DENSITY INTEGRALS = -12241.305049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74007 v5,v5c,v5x -1.51976 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847890 -3.3847890 -3.3797860 -3.3797860 -3.3764485 :EIG00006: -3.3753665 -2.0033404 -2.0033219 -2.0033219 -2.0033119 :EIG00011: -2.0033119 -2.0032777 -2.0024472 -2.0023817 -2.0023203 :EIG00016: -2.0022343 -1.4608441 -0.4018008 -0.3577868 -0.3577868 :EIG00021: -0.3150992 -0.1766779 0.1965209 0.2981494 0.3116381 :EIG00026: 0.3116381 0.3518159 0.3780787 0.3780787 0.4542662 :EIG00031: 0.4582381 0.4970385 0.5175149 0.5175149 0.5409511 :EIG00036: 0.6199619 0.7191246 0.7257543 0.7257543 0.7897299 :EIG00041: 0.8522375 0.8796255 0.9021832 0.9596144 0.9596144 :EIG00046: 0.9783805 1.1288359 1.1331549 1.1331549 1.1676444 :EIG00051: 1.1895680 1.1951810 1.1959855 1.1959855 1.2329137 :EIG00056: 1.2329137 1.2870817 1.4078431 1.4078431 1.4771330 :EIG00061: 1.5350587 1.5642163 1.5783069 1.5904368 1.5904368 :EIG00066: 1.6492795 1.8968972 1.9006849 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303372 0.344888 2.00000000 :BAN00027: 27 0.318679 0.361788 2.00000000 :BAN00028: 28 0.334984 0.394251 2.00000000 :BAN00029: 29 0.367793 0.420138 2.00000000 :BAN00030: 30 0.402512 0.457468 2.00000000 :BAN00031: 31 0.411868 0.497133 2.00000000 :BAN00032: 32 0.425874 0.502794 2.00000000 :BAN00033: 33 0.449780 0.531478 1.94055444 :BAN00034: 34 0.462352 0.532226 1.86439118 :BAN00035: 35 0.479266 0.606015 0.12713456 :BAN00036: 36 0.486144 0.632982 0.06791982 :BAN00037: 37 0.561281 0.719125 0.00000000 :BAN00038: 38 0.568617 0.725754 0.00000000 :BAN00039: 39 0.688508 0.842978 0.00000000 :BAN00040: 40 0.754838 0.907337 0.00000000 :BAN00041: 41 0.839297 0.960766 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60056 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072016 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225905 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036365 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1768 0.0268 2.1247 4.3083 0.0000 1.2788 1.2663 1.1797 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2812 0.3694 0.3154 6.1005 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.138618 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803288 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5723 0.3161 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.310738 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429815667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1947596978 = 26.1827653155 sum_i Sigma_oo(i)*n(i)/2= 81.9747302349 *n/2= 81.9409007337 :EORB -0.69766992525 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325977469 Ry :2S 001: 2S -431.308760821 Ry :2PP001: 2P* -406.201395866 Ry :2P 001: 2P -378.143474808 Ry :3S 001: 3S -90.233143595 Ry :3PP001: 3P* -79.700290118 Ry :3P 001: 3P -74.276861647 Ry :3DD001: 3D* -55.807466893 Ry :3D 001: 3D -54.651459590 Ry :4S 001: 4S -16.878418523 Ry :4PP001: 4P* -13.050327138 Ry :4P 001: 4P -11.920171839 Ry :4DD001: 4D* -5.670433220 Ry :4D 001: 4D -5.478366873 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280458835 Ry :2S 002: 2S -59.205107855 Ry :2PP002: 2P* -50.907272516 Ry :2P 002: 2P -49.989853824 Ry :3S 002: 3S -5.873905120 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.838 0.000 0.000 -453.838 :1S 003: 1S -860.107177788 Ry :2S 003: 2S -108.239835441 Ry :2PP003: 2P* -96.596365055 Ry :2P 003: 2P -93.909083408 Ry :3S 003: 3S -12.997030873 Ry :3PP003: 3P* -9.086002657 Ry :3P 003: 3P -8.716961627 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901818 0.000000 485343.552338 485746.454156 :RTO002: 2 6.069304 0.000000 15302.945821 15309.015124 :RTO003: 3 40.995192 0.000000 36570.167452 36611.162644 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486294 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354791 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553434 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348247 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026037 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005680 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001208 :DIS : CHARGE DISTANCE ( 0.0005680 for atom 2 spin 1) 0.0003041 :BIG check (qbig,qrms,qtot) 0.189D-03 0.264D-03 0.304D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66622 DISTAN 0.0000778 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002384 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 1.0041 Expected 0.0087 Next 0.0090 All 1.0038 :INFO : Bounds 0.767D-01 0.200D+00 0.111D+02 0.767D-01 :DIRM : MEMORY 8/8 RESCALE 3.875 RED 1.004 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.767D-01 0.897D-02 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.121D-03 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.843D-03 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697986 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348258 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.981569 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.083 0.000 0.000 122.083 partial forces TOTAL FORCE 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 0.000 122.083 partial forces TOTAL FORCE WITH 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 122.083000000 partial forces ------- Ba122.scf0 -------- --------- :ITE904:904. 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 = 0.17807E+00 :EFG001: EFG = -8.27077 *10**21 V / m**2 V20 TOT/SRF= -7.16270 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13539 0.00000 0.00000 4.13539 0.00000 0.00000 0.00000 4.13539 0.00000 0.00000 4.13539 0.00000 0.00000 0.00000 -8.27077 0.00000 0.00000 -8.27077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.00165 *10**21 V / m**2 V20 TOT/SRF= 0.86745 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50083 0.00000 0.00000 -0.50083 0.00000 0.00000 0.00000 -0.50083 0.00000 0.00000 -0.50083 0.00000 0.00000 0.00000 1.00165 0.00000 0.00000 1.00165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.32967 *10**21 V / m**2 V20 TOT/SRF= -0.28550 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16484 0.00000 0.00000 0.16484 0.00000 0.00000 0.00000 0.16484 0.00000 0.00000 0.16484 0.00000 0.00000 0.00000 -0.32967 0.00000 0.00000 -0.32967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.924 0.000 0.000 575.924 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114656E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114656E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039678E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039678E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858661E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858661E-03 :DEN : DENSITY INTEGRALS = -12241.305208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74007 v5,v5c,v5x -1.51976 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847859 -3.3847859 -3.3797828 -3.3797828 -3.3764491 :EIG00006: -3.3753670 -2.0033387 -2.0033202 -2.0033202 -2.0033102 :EIG00011: -2.0033102 -2.0032761 -2.0024455 -2.0023800 -2.0023186 :EIG00016: -2.0022326 -1.4608454 -0.4018016 -0.3577881 -0.3577881 :EIG00021: -0.3150985 -0.1766774 0.1965212 0.2981514 0.3116389 :EIG00026: 0.3116389 0.3518188 0.3780794 0.3780794 0.4542661 :EIG00031: 0.4582381 0.4970420 0.5175158 0.5175158 0.5409543 :EIG00036: 0.6199609 0.7191253 0.7257547 0.7257547 0.7897301 :EIG00041: 0.8522372 0.8796255 0.9021847 0.9596142 0.9596142 :EIG00046: 0.9783794 1.1288357 1.1331538 1.1331538 1.1676431 :EIG00051: 1.1895671 1.1951798 1.1959845 1.1959845 1.2329142 :EIG00056: 1.2329142 1.2870815 1.4078430 1.4078430 1.4771333 :EIG00061: 1.5350587 1.5642163 1.5783079 1.5904364 1.5904364 :EIG00066: 1.6492789 1.8968973 1.9006854 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303373 0.344888 2.00000000 :BAN00027: 27 0.318680 0.361789 2.00000000 :BAN00028: 28 0.334985 0.394252 2.00000000 :BAN00029: 29 0.367794 0.420141 2.00000000 :BAN00030: 30 0.402514 0.457468 2.00000000 :BAN00031: 31 0.411869 0.497137 2.00000000 :BAN00032: 32 0.425875 0.502794 2.00000000 :BAN00033: 33 0.449781 0.531479 1.94055271 :BAN00034: 34 0.462353 0.532227 1.86439641 :BAN00035: 35 0.479267 0.606015 0.12713369 :BAN00036: 36 0.486146 0.632982 0.06791718 :BAN00037: 37 0.561282 0.719125 0.00000000 :BAN00038: 38 0.568619 0.725755 0.00000000 :BAN00039: 39 0.688507 0.842978 0.00000000 :BAN00040: 40 0.754838 0.907337 0.00000000 :BAN00041: 41 0.839296 0.960765 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60056 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225933 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1768 0.0268 2.1247 4.3083 0.0000 1.2788 1.2663 1.1797 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2812 0.3694 0.3154 6.1005 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.137488 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803290 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5723 0.3161 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.310794 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429737926 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1947596978 = 26.1827653155 sum_i Sigma_oo(i)*n(i)/2= 81.9747302349 *n/2= 81.9409007337 :EORB -0.69766992525 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325978323 Ry :2S 001: 2S -431.308761888 Ry :2PP001: 2P* -406.201396885 Ry :2P 001: 2P -378.143475844 Ry :3S 001: 3S -90.233145044 Ry :3PP001: 3P* -79.700291550 Ry :3P 001: 3P -74.276863095 Ry :3DD001: 3D* -55.807468294 Ry :3D 001: 3D -54.651460997 Ry :4S 001: 4S -16.878420129 Ry :4PP001: 4P* -13.050328739 Ry :4P 001: 4P -11.920173438 Ry :4DD001: 4D* -5.670434801 Ry :4D 001: 4D -5.478368452 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280456493 Ry :2S 002: 2S -59.205105505 Ry :2PP002: 2P* -50.907270154 Ry :2P 002: 2P -49.989851463 Ry :3S 002: 3S -5.873903183 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.845 0.000 0.000 -453.845 :1S 003: 1S -860.107174211 Ry :2S 003: 2S -108.239832402 Ry :2PP003: 2P* -96.596361918 Ry :2P 003: 2P -93.909080285 Ry :3S 003: 3S -12.997029091 Ry :3PP003: 3P* -9.086000889 Ry :3P 003: 3P -8.716959883 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901925 0.000000 485343.552281 485746.454205 :RTO002: 2 6.069299 0.000000 15302.945816 15309.015115 :RTO003: 3 40.995178 0.000000 36570.167327 36611.162505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486449 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354677 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024812 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697986 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348258 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001396 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001187 :DIS : CHARGE DISTANCE ( 0.0005579 for atom 2 spin 1) 0.0002985 :BIG check (qbig,qrms,qtot) 0.186D-03 0.259D-03 0.299D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0000764 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002339 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 0.9820 Expected 0.0090 Next 0.0124 All 0.9815 :INFO : Bounds 0.781D-01 0.200D+00 0.808D+01 0.781D-01 :DIRM : MEMORY 8/8 RESCALE 4.085 RED 0.982 PRED 0.009 NEXT 0.012 :INFO : DMIXM and Projections 0.781D-01 0.124D-01 :DIRP : |BROYD|= 0.629D-04 |PRATT|= 0.128D-03 ANGLE= 151.2 DEGREES :DIRB : |BROYD|= 0.319D-03 |PRATT|= 0.844D-03 ANGLE= 146.4 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698003 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.981568 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.079 0.000 0.000 122.079 partial forces TOTAL FORCE 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 0.000 122.079 partial forces TOTAL FORCE WITH 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 122.079000000 partial forces ------- Ba122.scf0 -------- --------- :ITE905:905. 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 = 0.17807E+00 :EFG001: EFG = -8.27080 *10**21 V / m**2 V20 TOT/SRF= -7.16272 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13540 0.00000 0.00000 4.13540 0.00000 0.00000 0.00000 4.13540 0.00000 0.00000 4.13540 0.00000 0.00000 0.00000 -8.27080 0.00000 0.00000 -8.27080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 0.99999 *10**21 V / m**2 V20 TOT/SRF= 0.86602 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50000 0.00000 0.00000 -0.50000 0.00000 0.00000 0.00000 -0.50000 0.00000 0.00000 -0.50000 0.00000 0.00000 0.00000 0.99999 0.00000 0.00000 0.99999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.32907 *10**21 V / m**2 V20 TOT/SRF= -0.28498 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16453 0.00000 0.00000 0.16453 0.00000 0.00000 0.00000 0.16453 0.00000 0.00000 0.16453 0.00000 0.00000 0.00000 -0.32907 0.00000 0.00000 -0.32907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.916 0.000 0.000 575.916 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114579E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039493E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858425E-03 :DEN : DENSITY INTEGRALS = -12241.305022 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74007 v5,v5c,v5x -1.51976 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847908 -3.3847908 -3.3797878 -3.3797878 -3.3764492 :EIG00006: -3.3753672 -2.0033404 -2.0033221 -2.0033221 -2.0033121 :EIG00011: -2.0033121 -2.0032778 -2.0024473 -2.0023819 -2.0023204 :EIG00016: -2.0022345 -1.4608436 -0.4018004 -0.3577863 -0.3577863 :EIG00021: -0.3150994 -0.1766781 0.1965206 0.2981484 0.3116374 :EIG00026: 0.3116374 0.3518145 0.3780782 0.3780782 0.4542658 :EIG00031: 0.4582376 0.4970367 0.5175142 0.5175142 0.5409495 :EIG00036: 0.6199624 0.7191241 0.7257539 0.7257539 0.7897298 :EIG00041: 0.8522376 0.8796255 0.9021823 0.9596145 0.9596145 :EIG00046: 0.9783809 1.1288361 1.1331553 1.1331553 1.1676449 :EIG00051: 1.1895683 1.1951814 1.1959859 1.1959859 1.2329136 :EIG00056: 1.2329136 1.2870817 1.4078432 1.4078432 1.4771329 :EIG00061: 1.5350588 1.5642164 1.5783066 1.5904369 1.5904369 :EIG00066: 1.6492798 1.8968968 1.9006844 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303371 0.344888 2.00000000 :BAN00027: 27 0.318678 0.361787 2.00000000 :BAN00028: 28 0.334983 0.394251 2.00000000 :BAN00029: 29 0.367793 0.420137 2.00000000 :BAN00030: 30 0.402512 0.457467 2.00000000 :BAN00031: 31 0.411867 0.497132 2.00000000 :BAN00032: 32 0.425873 0.502794 2.00000000 :BAN00033: 33 0.449779 0.531478 1.94055543 :BAN00034: 34 0.462351 0.532226 1.86438949 :BAN00035: 35 0.479265 0.606014 0.12713483 :BAN00036: 36 0.486143 0.632981 0.06792025 :BAN00037: 37 0.561279 0.719124 0.00000000 :BAN00038: 38 0.568616 0.725754 0.00000000 :BAN00039: 39 0.688508 0.842978 0.00000000 :BAN00040: 40 0.754838 0.907338 0.00000000 :BAN00041: 41 0.839297 0.960766 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60056 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225926 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1768 0.0268 2.1247 4.3083 0.0000 1.2788 1.2664 1.1797 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2812 0.3694 0.3154 6.1005 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.138940 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5722 0.3161 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.310731 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429849955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1947596978 = 26.1827653155 sum_i Sigma_oo(i)*n(i)/2= 81.9747302349 *n/2= 81.9409007337 :EORB -0.69766992525 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325976071 Ry :2S 001: 2S -431.308759543 Ry :2PP001: 2P* -406.201394558 Ry :2P 001: 2P -378.143473510 Ry :3S 001: 3S -90.233142617 Ry :3PP001: 3P* -79.700289126 Ry :3P 001: 3P -74.276860670 Ry :3DD001: 3D* -55.807465874 Ry :3D 001: 3D -54.651458576 Ry :4S 001: 4S -16.878417863 Ry :4PP001: 4P* -13.050326486 Ry :4P 001: 4P -11.920171200 Ry :4DD001: 4D* -5.670432599 Ry :4D 001: 4D -5.478366255 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280460435 Ry :2S 002: 2S -59.205109658 Ry :2PP002: 2P* -50.907274307 Ry :2P 002: 2P -49.989855616 Ry :3S 002: 3S -5.873906575 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.831 0.000 0.000 -453.831 :1S 003: 1S -860.107177443 Ry :2S 003: 2S -108.239835234 Ry :2PP003: 2P* -96.596364818 Ry :2P 003: 2P -93.909083175 Ry :3S 003: 3S -12.997030997 Ry :3PP003: 3P* -9.086002779 Ry :3P 003: 3P -8.716961753 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901774 0.000000 485343.552270 485746.454044 :RTO002: 2 6.069306 0.000000 15302.945821 15309.015127 :RTO003: 3 40.995194 0.000000 36570.167570 36611.162765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698003 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026037 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001229 :DIS : CHARGE DISTANCE ( 0.0005767 for atom 2 spin 1) 0.0003089 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66622 DISTAN 0.0000793 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002425 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 1.0375 Expected 0.0124 Next 0.0104 All 1.0366 :INFO : Bounds 0.754D-01 0.200D+00 0.962D+01 0.754D-01 :DIRM : MEMORY 8/8 RESCALE 4.400 RED 1.037 PRED 0.012 NEXT 0.010 :INFO : DMIXM and Projections 0.754D-01 0.104D-01 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.138D-03 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.453D-03 |PRATT|= 0.845D-03 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348265 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.981572 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.085 0.000 0.000 122.085 partial forces TOTAL FORCE 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 0.000 122.085 partial forces TOTAL FORCE WITH 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 122.085000000 partial forces ------- Ba122.scf0 -------- --------- :ITE906:906. 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 = 0.17807E+00 :EFG001: EFG = -8.27020 *10**21 V / m**2 V20 TOT/SRF= -7.16220 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13510 0.00000 0.00000 4.13510 0.00000 0.00000 0.00000 4.13510 0.00000 0.00000 4.13510 0.00000 0.00000 0.00000 -8.27020 0.00000 0.00000 -8.27020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.00220 *10**21 V / m**2 V20 TOT/SRF= 0.86793 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50110 0.00000 0.00000 -0.50110 0.00000 0.00000 0.00000 -0.50110 0.00000 0.00000 -0.50110 0.00000 0.00000 0.00000 1.00220 0.00000 0.00000 1.00220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.32965 *10**21 V / m**2 V20 TOT/SRF= -0.28549 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16483 0.00000 0.00000 0.16483 0.00000 0.00000 0.00000 0.16483 0.00000 0.00000 0.16483 0.00000 0.00000 0.00000 -0.32965 0.00000 0.00000 -0.32965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.922 0.000 0.000 575.922 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114827E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114827E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039692E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858771E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858771E-03 :DEN : DENSITY INTEGRALS = -12241.305226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77968 -0.74007 v5,v5c,v5x -1.51976 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847841 -3.3847841 -3.3797811 -3.3797811 -3.3764493 :EIG00006: -3.3753673 -2.0033389 -2.0033204 -2.0033204 -2.0033104 :EIG00011: -2.0033104 -2.0032762 -2.0024457 -2.0023802 -2.0023188 :EIG00016: -2.0022328 -1.4608456 -0.4018018 -0.3577883 -0.3577883 :EIG00021: -0.3150984 -0.1766773 0.1965213 0.2981523 0.3116392 :EIG00026: 0.3116392 0.3518201 0.3780796 0.3780796 0.4542661 :EIG00031: 0.4582381 0.4970438 0.5175161 0.5175161 0.5409560 :EIG00036: 0.6199608 0.7191257 0.7257549 0.7257549 0.7897302 :EIG00041: 0.8522372 0.8796254 0.9021855 0.9596141 0.9596141 :EIG00046: 0.9783792 1.1288355 1.1331536 1.1331536 1.1676429 :EIG00051: 1.1895670 1.1951797 1.1959844 1.1959844 1.2329143 :EIG00056: 1.2329143 1.2870817 1.4078430 1.4078430 1.4771332 :EIG00061: 1.5350588 1.5642161 1.5783082 1.5904364 1.5904364 :EIG00066: 1.6492789 1.8968978 1.9006859 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303373 0.344888 2.00000000 :BAN00027: 27 0.318680 0.361790 2.00000000 :BAN00028: 28 0.334986 0.394253 2.00000000 :BAN00029: 29 0.367795 0.420142 2.00000000 :BAN00030: 30 0.402514 0.457468 2.00000000 :BAN00031: 31 0.411870 0.497139 2.00000000 :BAN00032: 32 0.425875 0.502795 2.00000000 :BAN00033: 33 0.449781 0.531480 1.94055205 :BAN00034: 34 0.462353 0.532228 1.86439916 :BAN00035: 35 0.479267 0.606015 0.12713299 :BAN00036: 36 0.486146 0.632982 0.06791580 :BAN00037: 37 0.561283 0.719126 0.00000000 :BAN00038: 38 0.568620 0.725755 0.00000000 :BAN00039: 39 0.688507 0.842979 0.00000000 :BAN00040: 40 0.754838 0.907337 0.00000000 :BAN00041: 41 0.839296 0.960765 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00832 :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 = 0.60056 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072020 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225881 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036348 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1768 0.0268 2.1247 4.3083 0.0000 1.2788 1.2663 1.1797 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2812 0.3694 0.3154 6.1005 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.136875 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803291 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.589910.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5723 0.3161 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.310814 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429716998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1947596978 = 26.1827653155 sum_i Sigma_oo(i)*n(i)/2= 81.9747302349 *n/2= 81.9409007337 :EORB -0.69766992525 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325979074 Ry :2S 001: 2S -431.308762559 Ry :2PP001: 2P* -406.201397582 Ry :2P 001: 2P -378.143476532 Ry :3S 001: 3S -90.233145454 Ry :3PP001: 3P* -79.700291972 Ry :3P 001: 3P -74.276863505 Ry :3DD001: 3D* -55.807468742 Ry :3D 001: 3D -54.651461440 Ry :4S 001: 4S -16.878420299 Ry :4PP001: 4P* -13.050328906 Ry :4P 001: 4P -11.920173598 Ry :4DD001: 4D* -5.670434958 Ry :4D 001: 4D -5.478368607 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280455002 Ry :2S 002: 2S -59.205103766 Ry :2PP002: 2P* -50.907268429 Ry :2P 002: 2P -49.989849736 Ry :3S 002: 3S -5.873902023 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.843 0.000 0.000 -453.843 :1S 003: 1S -860.107175289 Ry :2S 003: 2S -108.239833260 Ry :2PP003: 2P* -96.596362825 Ry :2P 003: 2P -93.909081185 Ry :3S 003: 3S -12.997029281 Ry :3PP003: 3P* -9.086001076 Ry :3P 003: 3P -8.716960060 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901935 0.000000 485343.552333 485746.454268 :RTO002: 2 6.069301 0.000000 15302.945813 15309.015114 :RTO003: 3 40.995175 0.000000 36570.167193 36611.162368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486528 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696261 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354618 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024826 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348265 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026044 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005509 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001178 :DIS : CHARGE DISTANCE ( 0.0005509 for atom 2 spin 1) 0.0002951 :BIG check (qbig,qrms,qtot) 0.184D-03 0.256D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66621 DISTAN 0.0000750 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002306 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.9479 Expected 0.0104 Next 0.0087 All 0.9506 :INFO : Bounds 0.793D-01 0.200D+00 0.114D+02 0.793D-01 :DIRM : MEMORY 8/8 RESCALE 4.625 RED 0.948 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.793D-01 0.874D-02 :DIRP : |BROYD|= 0.840D-04 |PRATT|= 0.144D-03 ANGLE= 160.6 DEGREES :DIRB : |BROYD|= 0.392D-03 |PRATT|= 0.846D-03 ANGLE= 149.7 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697997 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026043 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.981566 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.079 0.000 0.000 122.079 partial forces TOTAL FORCE 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 0.000 122.079 partial forces TOTAL FORCE WITH 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 122.079000000 partial forces ------- Ba122.scf0 -------- --------- :ITE907:907. 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 = 0.17807E+00 :EFG001: EFG = -8.27036 *10**21 V / m**2 V20 TOT/SRF= -7.16234 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13518 0.00000 0.00000 4.13518 0.00000 0.00000 0.00000 4.13518 0.00000 0.00000 4.13518 0.00000 0.00000 0.00000 -8.27036 0.00000 0.00000 -8.27036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51039E+00 :EFG002: EFG = 1.00023 *10**21 V / m**2 V20 TOT/SRF= 0.86623 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50012 0.00000 0.00000 -0.50012 0.00000 0.00000 0.00000 -0.50012 0.00000 0.00000 -0.50012 0.00000 0.00000 0.00000 1.00023 0.00000 0.00000 1.00023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.32964 *10**21 V / m**2 V20 TOT/SRF= -0.28548 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16482 0.00000 0.00000 0.16482 0.00000 0.00000 0.00000 0.16482 0.00000 0.00000 0.16482 0.00000 0.00000 0.00000 -0.32964 0.00000 0.00000 -0.32964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.908 0.000 0.000 575.908 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114679E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039609E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858457E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858457E-03 :DEN : DENSITY INTEGRALS = -12241.305100 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77968 -0.77968 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51975 -0.77968 -0.74007 v5,v5c,v5x -1.51975 -0.77968 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847908 -3.3847908 -3.3797878 -3.3797878 -3.3764487 :EIG00006: -3.3753667 -2.0033390 -2.0033205 -2.0033205 -2.0033105 :EIG00011: -2.0033105 -2.0032763 -2.0024458 -2.0023803 -2.0023189 :EIG00016: -2.0022329 -1.4608439 -0.4018007 -0.3577866 -0.3577866 :EIG00021: -0.3150991 -0.1766778 0.1965208 0.2981485 0.3116376 :EIG00026: 0.3116376 0.3518145 0.3780784 0.3780784 0.4542660 :EIG00031: 0.4582377 0.4970366 0.5175143 0.5175143 0.5409494 :EIG00036: 0.6199621 0.7191244 0.7257541 0.7257541 0.7897300 :EIG00041: 0.8522376 0.8796255 0.9021825 0.9596143 0.9596143 :EIG00046: 0.9783807 1.1288361 1.1331551 1.1331551 1.1676445 :EIG00051: 1.1895680 1.1951811 1.1959855 1.1959855 1.2329137 :EIG00056: 1.2329137 1.2870818 1.4078431 1.4078431 1.4771331 :EIG00061: 1.5350586 1.5642163 1.5783066 1.5904368 1.5904368 :EIG00066: 1.6492795 1.8968972 1.9006847 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303371 0.344888 2.00000000 :BAN00027: 27 0.318678 0.361787 2.00000000 :BAN00028: 28 0.334983 0.394251 2.00000000 :BAN00029: 29 0.367793 0.420137 2.00000000 :BAN00030: 30 0.402512 0.457467 2.00000000 :BAN00031: 31 0.411868 0.497131 2.00000000 :BAN00032: 32 0.425873 0.502794 2.00000000 :BAN00033: 33 0.449779 0.531478 1.94055541 :BAN00034: 34 0.462351 0.532226 1.86438891 :BAN00035: 35 0.479265 0.606014 0.12713505 :BAN00036: 36 0.486143 0.632981 0.06792064 :BAN00037: 37 0.561280 0.719124 0.00000000 :BAN00038: 38 0.568616 0.725754 0.00000000 :BAN00039: 39 0.688508 0.842978 0.00000000 :BAN00040: 40 0.754838 0.907337 0.00000000 :BAN00041: 41 0.839297 0.960766 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60056 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3111 0.1987 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.225874 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1768 0.0268 2.1247 4.3083 0.0000 1.2788 1.2664 1.1797 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2812 0.3694 0.3154 6.1005 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.139096 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803284 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5722 0.3161 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.310705 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429815476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1947596978 = 26.1827653155 sum_i Sigma_oo(i)*n(i)/2= 81.9747302349 *n/2= 81.9409007337 :EORB -0.69766992525 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325977895 Ry :2S 001: 2S -431.308761216 Ry :2PP001: 2P* -406.201396271 Ry :2P 001: 2P -378.143475210 Ry :3S 001: 3S -90.233143861 Ry :3PP001: 3P* -79.700290390 Ry :3P 001: 3P -74.276861912 Ry :3DD001: 3D* -55.807467179 Ry :3D 001: 3D -54.651459873 Ry :4S 001: 4S -16.878418553 Ry :4PP001: 4P* -13.050327159 Ry :4P 001: 4P -11.920171848 Ry :4DD001: 4D* -5.670433206 Ry :4D 001: 4D -5.478366855 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280458961 Ry :2S 002: 2S -59.205108722 Ry :2PP002: 2P* -50.907273283 Ry :2P 002: 2P -49.989854599 Ry :3S 002: 3S -5.873906430 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.830 0.000 0.000 -453.830 :1S 003: 1S -860.107174966 Ry :2S 003: 2S -108.239832940 Ry :2PP003: 2P* -96.596362492 Ry :2P 003: 2P -93.909080854 Ry :3S 003: 3S -12.997029364 Ry :3PP003: 3P* -9.086001164 Ry :3P 003: 3P -8.716960156 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901807 0.000000 485343.552379 485746.454186 :RTO002: 2 6.069306 0.000000 15302.945819 15309.015126 :RTO003: 3 40.995176 0.000000 36570.167328 36611.162505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486202 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696200 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354876 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697997 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026043 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005768 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001236 :DIS : CHARGE DISTANCE ( 0.0005768 for atom 2 spin 1) 0.0003090 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66621 DISTAN 0.0000787 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002417 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 1.0490 Expected 0.0087 Next 0.0131 All 1.0482 :INFO : Bounds 0.756D-01 0.200D+00 0.762D+01 0.756D-01 :DIRM : MEMORY 8/8 RESCALE 4.753 RED 1.049 PRED 0.009 NEXT 0.013 :INFO : DMIXM and Projections 0.756D-01 0.131D-01 :DIRP : |BROYD|= 0.324D-03 |PRATT|= 0.149D-03 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.155D-02 |PRATT|= 0.847D-03 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348367 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.981572 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.078 0.000 0.000 122.078 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 0.000 122.078 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 122.078000000 partial forces ------- Ba122.scf0 -------- --------- :ITE908:908. 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 = 0.17807E+00 :EFG001: EFG = -8.27088 *10**21 V / m**2 V20 TOT/SRF= -7.16279 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13544 0.00000 0.00000 4.13544 0.00000 0.00000 0.00000 4.13544 0.00000 0.00000 4.13544 0.00000 0.00000 0.00000 -8.27088 0.00000 0.00000 -8.27088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51040E+00 :EFG002: EFG = 1.00757 *10**21 V / m**2 V20 TOT/SRF= 0.87258 -0.03012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50378 0.00000 0.00000 -0.50378 0.00000 0.00000 0.00000 -0.50378 0.00000 0.00000 -0.50378 0.00000 0.00000 0.00000 1.00757 0.00000 0.00000 1.00757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.32983 *10**21 V / m**2 V20 TOT/SRF= -0.28564 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16491 0.00000 0.00000 0.16491 0.00000 0.00000 0.00000 0.16491 0.00000 0.00000 0.16491 0.00000 0.00000 0.00000 -0.32983 0.00000 0.00000 -0.32983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.952 0.000 0.000 575.952 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114973E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114973E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039966E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039966E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859651E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859651E-03 :DEN : DENSITY INTEGRALS = -12241.305531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51976 -0.77969 -0.74007 v5,v5c,v5x -1.51976 -0.77969 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07956 -0.76241 v5,v5c,v5x -1.84198 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847641 -3.3847641 -3.3797610 -3.3797610 -3.3764494 :EIG00006: -3.3753674 -2.0033379 -2.0033193 -2.0033193 -2.0033094 :EIG00011: -2.0033094 -2.0032753 -2.0024447 -2.0023792 -2.0023178 :EIG00016: -2.0022318 -1.4608522 -0.4018060 -0.3577950 -0.3577950 :EIG00021: -0.3150956 -0.1766756 0.1965231 0.2981643 0.3116447 :EIG00026: 0.3116447 0.3518374 0.3780841 0.3780841 0.4542674 :EIG00031: 0.4582403 0.4970655 0.5175224 0.5175224 0.5409759 :EIG00036: 0.6199556 0.7191298 0.7257576 0.7257576 0.7897310 :EIG00041: 0.8522354 0.8796255 0.9021946 0.9596129 0.9596129 :EIG00046: 0.9783736 1.1288338 1.1331478 1.1331478 1.1676365 :EIG00051: 1.1895630 1.1951738 1.1959796 1.1959796 1.2329160 :EIG00056: 1.2329160 1.2870807 1.4078424 1.4078424 1.4771341 :EIG00061: 1.5350591 1.5642156 1.5783134 1.5904346 1.5904346 :EIG00066: 1.6492764 1.8968988 1.9006895 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303378 0.344890 2.00000000 :BAN00027: 27 0.318687 0.361798 2.00000000 :BAN00028: 28 0.334994 0.394260 2.00000000 :BAN00029: 29 0.367801 0.420156 2.00000000 :BAN00030: 30 0.402523 0.457471 2.00000000 :BAN00031: 31 0.411878 0.497160 2.00000000 :BAN00032: 32 0.425884 0.502797 2.00000000 :BAN00033: 33 0.449790 0.531486 1.94054106 :BAN00034: 34 0.462359 0.532234 1.86442799 :BAN00035: 35 0.479276 0.606017 0.12712796 :BAN00036: 36 0.486157 0.632985 0.06790300 :BAN00037: 37 0.561294 0.719130 0.00000000 :BAN00038: 38 0.568631 0.725758 0.00000000 :BAN00039: 39 0.688504 0.842980 0.00000000 :BAN00040: 40 0.754837 0.907334 0.00000000 :BAN00041: 41 0.839293 0.960764 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00832 :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 = 0.60057 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3111 0.1988 0.3783 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.226036 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1767 0.0268 2.1247 4.3083 0.0000 1.2788 1.2662 1.1797 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2812 0.3694 0.3154 6.1004 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.130732 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803311 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.589910.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5723 0.3161 0.0572 0.4209 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.311125 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429395311 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1947596978 = 26.1827653155 sum_i Sigma_oo(i)*n(i)/2= 81.9747302349 *n/2= 81.9409007337 :EORB -0.69766992525 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325985186 Ry :2S 001: 2S -431.308769042 Ry :2PP001: 2P* -406.201403981 Ry :2P 001: 2P -378.143482959 Ry :3S 001: 3S -90.233152650 Ry :3PP001: 3P* -79.700299135 Ry :3P 001: 3P -74.276870698 Ry :3DD001: 3D* -55.807475844 Ry :3D 001: 3D -54.651468554 Ry :4S 001: 4S -16.878427874 Ry :4PP001: 4P* -13.050336473 Ry :4P 001: 4P -11.920181163 Ry :4DD001: 4D* -5.670442487 Ry :4D 001: 4D -5.478376133 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280444592 Ry :2S 002: 2S -59.205090074 Ry :2PP002: 2P* -50.907255116 Ry :2P 002: 2P -49.989836390 Ry :3S 002: 3S -5.873888377 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.882 0.000 0.000 -453.882 :1S 003: 1S -860.107175085 Ry :2S 003: 2S -108.239833145 Ry :2PP003: 2P* -96.596362722 Ry :2P 003: 2P -93.909081080 Ry :3S 003: 3S -12.997028313 Ry :3PP003: 3P* -9.086000096 Ry :3P 003: 3P -8.716959059 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902451 0.000000 485343.552219 485746.454670 :RTO002: 2 6.069272 0.000000 15302.945810 15309.015083 :RTO003: 3 40.995164 0.000000 36570.167057 36611.162221 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2487583 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025024 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348367 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001172 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004714 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001001 :DIS : CHARGE DISTANCE ( 0.0004714 for atom 2 spin 1) 0.0002520 :BIG check (qbig,qrms,qtot) 0.157D-03 0.219D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66625 DISTAN 0.0000644 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0001975 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.516D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 0.8180 Expected 0.0131 Next 0.0521 All 0.8175 :INFO : Bounds 0.925D-01 0.200D+00 0.192D+01 0.925D-01 :DIRM : MEMORY 8/8 RESCALE 5.162 RED 0.818 PRED 0.013 NEXT 0.052 :INFO : DMIXM and Projections 0.925D-01 0.521D-01 :DIRP : |BROYD|= 0.158D-02 |PRATT|= 0.162D-03 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.696D-02 |PRATT|= 0.850D-03 ANGLE= 30.7 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026117 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.981548 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.070 0.000 0.000 122.070 partial forces TOTAL FORCE 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 0.000 122.070 partial forces TOTAL FORCE WITH 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 122.070000000 partial forces ------- Ba122.scf0 -------- --------- :ITE909:909. 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 = 0.17803E+00 :EFG001: EFG = -8.27281 *10**21 V / m**2 V20 TOT/SRF= -7.16446 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13641 0.00000 0.00000 4.13641 0.00000 0.00000 0.00000 4.13641 0.00000 0.00000 4.13641 0.00000 0.00000 0.00000 -8.27281 0.00000 0.00000 -8.27281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.04011 *10**21 V / m**2 V20 TOT/SRF= 0.90076 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52005 0.00000 0.00000 -0.52005 0.00000 0.00000 0.00000 -0.52005 0.00000 0.00000 -0.52005 0.00000 0.00000 0.00000 1.04011 0.00000 0.00000 1.04011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33041 *10**21 V / m**2 V20 TOT/SRF= -0.28615 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16521 0.00000 0.00000 0.16521 0.00000 0.00000 0.00000 0.16521 0.00000 0.00000 0.16521 0.00000 0.00000 0.00000 -0.33041 0.00000 0.00000 -0.33041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.149 0.000 0.000 576.149 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116405E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116405E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041421E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864963E-03 :DEN : DENSITY INTEGRALS = -12241.307668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51980 -0.77974 -0.74006 v5,v5c,v5x -1.51980 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07957 -0.76241 v5,v5c,v5x -1.84198 -1.07957 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846458 -3.3846458 -3.3796423 -3.3796423 -3.3764529 :EIG00006: -3.3753709 -2.0033298 -2.0033109 -2.0033109 -2.0033009 :EIG00011: -2.0033009 -2.0032672 -2.0024363 -2.0023711 -2.0023094 :EIG00016: -2.0022237 -1.4608890 -0.4018298 -0.3578325 -0.3578325 :EIG00021: -0.3150794 -0.1766655 0.1965332 0.2982345 0.3116757 :EIG00026: 0.3116757 0.3519388 0.3781093 0.3781093 0.4542733 :EIG00031: 0.4582512 0.4971937 0.5175578 0.5175578 0.5410935 :EIG00036: 0.6199268 0.7191546 0.7257736 0.7257736 0.7897358 :EIG00041: 0.8522257 0.8796254 0.9022483 0.9596065 0.9596065 :EIG00046: 0.9783422 1.1288235 1.1331154 1.1331154 1.1676011 :EIG00051: 1.1895406 1.1951415 1.1959531 1.1959531 1.2329261 :EIG00056: 1.2329261 1.2870767 1.4078394 1.4078394 1.4771390 :EIG00061: 1.5350617 1.5642123 1.5783433 1.5904252 1.5904252 :EIG00066: 1.6492629 1.8969061 1.9007109 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303408 0.344900 2.00000000 :BAN00027: 27 0.318725 0.361845 2.00000000 :BAN00028: 28 0.335040 0.394301 2.00000000 :BAN00029: 29 0.367836 0.420237 2.00000000 :BAN00030: 30 0.402572 0.457489 2.00000000 :BAN00031: 31 0.411925 0.497289 2.00000000 :BAN00032: 32 0.425932 0.502811 2.00000000 :BAN00033: 33 0.449859 0.531522 1.94047853 :BAN00034: 34 0.462395 0.532270 1.86460180 :BAN00035: 35 0.479323 0.606028 0.12709611 :BAN00036: 36 0.486218 0.633001 0.06782357 :BAN00037: 37 0.561358 0.719155 0.00000000 :BAN00038: 38 0.568701 0.725774 0.00000000 :BAN00039: 39 0.688488 0.842988 0.00000000 :BAN00040: 40 0.754833 0.907318 0.00000000 :BAN00041: 41 0.839280 0.960757 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072166 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1873 0.3111 0.1988 0.3784 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.226695 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2790 1.2657 1.1794 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: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3155 6.1000 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.093411 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803424 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590110.0168 0.0102 0.5303 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5724 0.3162 0.0572 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.312934 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427470144 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1947596978 = 26.1827653155 sum_i Sigma_oo(i)*n(i)/2= 81.9747302349 *n/2= 81.9409007337 :EORB -0.69766992525 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326019164 Ry :2S 001: 2S -431.308805083 Ry :2PP001: 2P* -406.201439581 Ry :2P 001: 2P -378.143518709 Ry :3S 001: 3S -90.233192284 Ry :3PP001: 3P* -79.700338601 Ry :3P 001: 3P -74.276910317 Ry :3DD001: 3D* -55.807515019 Ry :3D 001: 3D -54.651507786 Ry :4S 001: 4S -16.878469289 Ry :4PP001: 4P* -13.050377848 Ry :4P 001: 4P -11.920222524 Ry :4DD001: 4D* -5.670483681 Ry :4D 001: 4D -5.478417310 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280379901 Ry :2S 002: 2S -59.205006954 Ry :2PP002: 2P* -50.907174053 Ry :2P 002: 2P -49.989755149 Ry :3S 002: 3S -5.873808560 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.113 0.000 0.000 -454.113 :1S 003: 1S -860.107169032 Ry :2S 003: 2S -108.239828149 Ry :2PP003: 2P* -96.596357693 Ry :2P 003: 2P -93.909076057 Ry :3S 003: 3S -12.997020136 Ry :3PP003: 3P* -9.085991877 Ry :3P 003: 3P -8.716950762 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905291 0.000000 485343.551645 485746.456936 :RTO002: 2 6.069127 0.000000 15302.945763 15309.014891 :RTO003: 3 40.995078 0.000000 36570.165797 36611.160875 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697652 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026117 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0000132 for atom 3 spin 1) 0.0000109 :BIG check (qbig,qrms,qtot) 0.439D-05 0.785D-05 0.109D-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 15.66641 DISTAN 0.0000100 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000071 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 0.1131 Expected 0.0521 Next 0.9863 All 0.0436 :INFO : Bounds 0.185D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.413 RED 0.113 PRED 0.052 NEXT 0.986 :INFO : DMIXM and Projections 0.101D+00 0.986D+00 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.236D-04 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.561D-04 |PRATT|= 0.404D-04 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348956 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.981445 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.036 0.000 0.000 122.036 partial forces TOTAL FORCE 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 0.000 122.036 partial forces TOTAL FORCE WITH 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 122.036000000 partial forces ------- Ba122.scf0 -------- --------- :ITE910:910. 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 = 0.17803E+00 :EFG001: EFG = -8.27288 *10**21 V / m**2 V20 TOT/SRF= -7.16453 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13644 0.00000 0.00000 4.13644 0.00000 0.00000 0.00000 4.13644 0.00000 0.00000 4.13644 0.00000 0.00000 0.00000 -8.27288 0.00000 0.00000 -8.27288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.03963 *10**21 V / m**2 V20 TOT/SRF= 0.90035 -0.03001 V22 TOT/SRF= 0.00000 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 1.03963 0.00000 0.00000 1.03963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.32996 *10**21 V / m**2 V20 TOT/SRF= -0.28576 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16498 0.00000 0.00000 0.16498 0.00000 0.00000 0.00000 0.16498 0.00000 0.00000 0.16498 0.00000 0.00000 0.00000 -0.32996 0.00000 0.00000 -0.32996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.160 0.000 0.000 576.160 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116420E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116420E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041250E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041250E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864964E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864964E-03 :DEN : DENSITY INTEGRALS = -12241.307795 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51980 -0.77973 -0.74006 v5,v5c,v5x -1.51980 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07957 -0.76241 v5,v5c,v5x -1.84198 -1.07957 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846456 -3.3846456 -3.3796421 -3.3796421 -3.3764524 :EIG00006: -3.3753704 -2.0033284 -2.0033095 -2.0033095 -2.0032996 :EIG00011: -2.0032996 -2.0032658 -2.0024349 -2.0023697 -2.0023080 :EIG00016: -2.0022223 -1.4608888 -0.4018297 -0.3578323 -0.3578323 :EIG00021: -0.3150794 -0.1766654 0.1965333 0.2982346 0.3116758 :EIG00026: 0.3116758 0.3519386 0.3781093 0.3781093 0.4542736 :EIG00031: 0.4582515 0.4971938 0.5175579 0.5175579 0.5410935 :EIG00036: 0.6199271 0.7191549 0.7257739 0.7257739 0.7897358 :EIG00041: 0.8522258 0.8796255 0.9022483 0.9596065 0.9596065 :EIG00046: 0.9783425 1.1288234 1.1331157 1.1331157 1.1676013 :EIG00051: 1.1895408 1.1951417 1.1959532 1.1959532 1.2329262 :EIG00056: 1.2329262 1.2870771 1.4078395 1.4078395 1.4771391 :EIG00061: 1.5350619 1.5642122 1.5783432 1.5904254 1.5904254 :EIG00066: 1.6492632 1.8969060 1.9007110 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303408 0.344900 2.00000000 :BAN00027: 27 0.318725 0.361845 2.00000000 :BAN00028: 28 0.335040 0.394301 2.00000000 :BAN00029: 29 0.367836 0.420237 2.00000000 :BAN00030: 30 0.402572 0.457489 2.00000000 :BAN00031: 31 0.411925 0.497289 2.00000000 :BAN00032: 32 0.425932 0.502812 2.00000000 :BAN00033: 33 0.449860 0.531522 1.94047891 :BAN00034: 34 0.462395 0.532270 1.86460110 :BAN00035: 35 0.479323 0.606028 0.12709613 :BAN00036: 36 0.486218 0.633002 0.06782386 :BAN00037: 37 0.561359 0.719155 0.00000000 :BAN00038: 38 0.568701 0.725774 0.00000000 :BAN00039: 39 0.688488 0.842988 0.00000000 :BAN00040: 40 0.754833 0.907318 0.00000000 :BAN00041: 41 0.839280 0.960757 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60087 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072707 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1992 0.3784 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.194340 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1741 0.0268 2.1248 4.3082 0.0000 1.2791 1.2625 1.1815 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2817 0.3695 0.3155 6.0978 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.074648 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803995 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5730 0.3162 0.0572 0.4212 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.293880 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425519373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.16324449 = 26.1786554215 sum_i Sigma_oo(i)*n(i)/2= 81.9490084894 *n/2= 81.9795278084 :EORB -0.70798065151 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326019829 Ry :2S 001: 2S -431.308805484 Ry :2PP001: 2P* -406.201440040 Ry :2P 001: 2P -378.143519149 Ry :3S 001: 3S -90.233192197 Ry :3PP001: 3P* -79.700338537 Ry :3P 001: 3P -74.276910232 Ry :3DD001: 3D* -55.807514995 Ry :3D 001: 3D -54.651507754 Ry :4S 001: 4S -16.878468937 Ry :4PP001: 4P* -13.050377497 Ry :4P 001: 4P -11.920222171 Ry :4DD001: 4D* -5.670483334 Ry :4D 001: 4D -5.478416964 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280379448 Ry :2S 002: 2S -59.205006543 Ry :2PP002: 2P* -50.907173642 Ry :2P 002: 2P -49.989754738 Ry :3S 002: 3S -5.873808241 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.118 0.000 0.000 -454.118 :1S 003: 1S -860.107165944 Ry :2S 003: 2S -108.239825372 Ry :2PP003: 2P* -96.596354842 Ry :2P 003: 2P -93.909073216 Ry :3S 003: 3S -12.997018696 Ry :3PP003: 3P* -9.085990451 Ry :3P 003: 3P -8.716949363 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.915526 0.000000 485343.551727 485746.467253 :RTO002: 2 6.070444 0.000000 15302.945756 15309.016200 :RTO003: 3 40.994954 0.000000 36570.165938 36611.160892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2517676 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0328575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031863 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348956 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026122 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014738 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005351 :DIS : CHARGE DISTANCE ( 0.0014738 for atom 2 spin 1) 0.0008911 :BIG check (qbig,qrms,qtot) 0.491D-03 0.715D-03 0.891D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66641 DISTAN 0.0001132 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003826 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 39.0606 Expected 0.9863 Next 0.0213 All 44.3052 :INFO : Bounds 0.507D-01 0.200D+00 0.469D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.429 RED 39.061 PRED 0.986 NEXT 0.021 :INFO : DMIXM and Projections 0.507D-01 0.213D-01 :DIRP : |BROYD|= 0.375D-04 |PRATT|= 0.133D-03 ANGLE= 67.3 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.895D-03 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348930 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989839 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.042 0.000 0.000 122.042 partial forces TOTAL FORCE 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 0.000 122.042 partial forces TOTAL FORCE WITH 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 122.042000000 partial forces ------- Ba122.scf0 -------- --------- :ITE911:911. 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 = 0.17804E+00 :EFG001: EFG = -8.27275 *10**21 V / m**2 V20 TOT/SRF= -7.16441 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13637 0.00000 0.00000 4.13637 0.00000 0.00000 0.00000 4.13637 0.00000 0.00000 4.13637 0.00000 0.00000 0.00000 -8.27275 0.00000 0.00000 -8.27275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.03914 *10**21 V / m**2 V20 TOT/SRF= 0.89992 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51957 0.00000 0.00000 -0.51957 0.00000 0.00000 0.00000 -0.51957 0.00000 0.00000 -0.51957 0.00000 0.00000 0.00000 1.03914 0.00000 0.00000 1.03914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33019 *10**21 V / m**2 V20 TOT/SRF= -0.28595 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16510 0.00000 0.00000 0.16510 0.00000 0.00000 0.00000 0.16510 0.00000 0.00000 0.16510 0.00000 0.00000 0.00000 -0.33019 0.00000 0.00000 -0.33019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.163 0.000 0.000 576.163 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116381E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116381E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041309E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041309E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864832E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864832E-03 :DEN : DENSITY INTEGRALS = -12241.307656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07957 -0.76241 v5,v5c,v5x -1.84198 -1.07957 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846499 -3.3846499 -3.3796465 -3.3796465 -3.3764540 :EIG00006: -3.3753720 -2.0033292 -2.0033103 -2.0033103 -2.0033003 :EIG00011: -2.0033003 -2.0032665 -2.0024357 -2.0023704 -2.0023087 :EIG00016: -2.0022230 -1.4608874 -0.4018288 -0.3578308 -0.3578308 :EIG00021: -0.3150800 -0.1766658 0.1965329 0.2982322 0.3116742 :EIG00026: 0.3116742 0.3519351 0.3781082 0.3781082 0.4542726 :EIG00031: 0.4582500 0.4971894 0.5175561 0.5175561 0.5410894 :EIG00036: 0.6199281 0.7191540 0.7257730 0.7257730 0.7897357 :EIG00041: 0.8522262 0.8796251 0.9022464 0.9596068 0.9596068 :EIG00046: 0.9783437 1.1288236 1.1331168 1.1331168 1.1676026 :EIG00051: 1.1895416 1.1951429 1.1959542 1.1959542 1.2329258 :EIG00056: 1.2329258 1.2870771 1.4078396 1.4078396 1.4771388 :EIG00061: 1.5350618 1.5642124 1.5783421 1.5904257 1.5904257 :EIG00066: 1.6492635 1.8969058 1.9007103 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303406 0.344899 2.00000000 :BAN00027: 27 0.318724 0.361843 2.00000000 :BAN00028: 28 0.335038 0.394299 2.00000000 :BAN00029: 29 0.367835 0.420234 2.00000000 :BAN00030: 30 0.402570 0.457487 2.00000000 :BAN00031: 31 0.411923 0.497285 2.00000000 :BAN00032: 32 0.425930 0.502811 2.00000000 :BAN00033: 33 0.449857 0.531520 1.94048138 :BAN00034: 34 0.462393 0.532268 1.86459735 :BAN00035: 35 0.479320 0.606027 0.12709650 :BAN00036: 36 0.486215 0.633001 0.06782477 :BAN00037: 37 0.561356 0.719154 0.00000000 :BAN00038: 38 0.568698 0.725773 0.00000000 :BAN00039: 39 0.688489 0.842988 0.00000000 :BAN00040: 40 0.754834 0.907319 0.00000000 :BAN00041: 41 0.839281 0.960758 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60087 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072701 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1992 0.3784 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.194322 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033765 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1741 0.0268 2.1248 4.3082 0.0000 1.2791 1.2625 1.1815 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2817 0.3695 0.3155 6.0978 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.075445 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803990 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5730 0.3162 0.0572 0.4212 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.293838 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425610941 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.16324449 = 26.1786554215 sum_i Sigma_oo(i)*n(i)/2= 81.9490084894 *n/2= 81.9795278084 :EORB -0.70798065151 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326018000 Ry :2S 001: 2S -431.308803742 Ry :2PP001: 2P* -406.201438279 Ry :2P 001: 2P -378.143517394 Ry :3S 001: 3S -90.233190611 Ry :3PP001: 3P* -79.700336944 Ry :3P 001: 3P -74.276908646 Ry :3DD001: 3D* -55.807513389 Ry :3D 001: 3D -54.651506151 Ry :4S 001: 4S -16.878467442 Ry :4PP001: 4P* -13.050376003 Ry :4P 001: 4P -11.920220679 Ry :4DD001: 4D* -5.670481846 Ry :4D 001: 4D -5.478415476 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280382773 Ry :2S 002: 2S -59.205010340 Ry :2PP002: 2P* -50.907177386 Ry :2P 002: 2P -49.989758487 Ry :3S 002: 3S -5.873811731 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.117 0.000 0.000 -454.117 :1S 003: 1S -860.107167363 Ry :2S 003: 2S -108.239826639 Ry :2PP003: 2P* -96.596356142 Ry :2P 003: 2P -93.909074512 Ry :3S 003: 3S -12.997019434 Ry :3PP003: 3P* -9.085991185 Ry :3P 003: 3P -8.716950087 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.915420 0.000000 485343.551699 485746.467119 :RTO002: 2 6.070451 0.000000 15302.945766 15309.016217 :RTO003: 3 40.994956 0.000000 36570.165881 36611.160837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2517402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703070 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0328789 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031814 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348930 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004327 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005303 :DIS : CHARGE DISTANCE ( 0.0014544 for atom 2 spin 1) 0.0008804 :BIG check (qbig,qrms,qtot) 0.485D-03 0.706D-03 0.880D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66640 DISTAN 0.0001120 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003766 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 0.9870 Expected 0.0213 Next 0.0204 All 0.9845 :INFO : Bounds 0.515D-01 0.200D+00 0.489D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.445 RED 0.987 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.515D-01 0.204D-01 :DIRP : |BROYD|= 0.480D-04 |PRATT|= 0.135D-03 ANGLE= 102.0 DEGREES :DIRB : |BROYD|= 0.172D-03 |PRATT|= 0.895D-03 ANGLE= 131.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697662 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348977 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026117 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989844 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.046 0.000 0.000 122.046 partial forces TOTAL FORCE 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 0.000 122.046 partial forces TOTAL FORCE WITH 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 122.046000000 partial forces ------- Ba122.scf0 -------- --------- :ITE912:912. 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 = 0.17803E+00 :EFG001: EFG = -8.27309 *10**21 V / m**2 V20 TOT/SRF= -7.16470 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13654 0.00000 0.00000 4.13654 0.00000 0.00000 0.00000 4.13654 0.00000 0.00000 4.13654 0.00000 0.00000 0.00000 -8.27309 0.00000 0.00000 -8.27309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.03854 *10**21 V / m**2 V20 TOT/SRF= 0.89940 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51927 0.00000 0.00000 -0.51927 0.00000 0.00000 0.00000 -0.51927 0.00000 0.00000 -0.51927 0.00000 0.00000 0.00000 1.03854 0.00000 0.00000 1.03854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.32944 *10**21 V / m**2 V20 TOT/SRF= -0.28531 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16472 0.00000 0.00000 0.16472 0.00000 0.00000 0.00000 0.16472 0.00000 0.00000 0.16472 0.00000 0.00000 0.00000 -0.32944 0.00000 0.00000 -0.32944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.132 0.000 0.000 576.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116409E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116409E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041019E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864901E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864901E-03 :DEN : DENSITY INTEGRALS = -12241.307919 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51980 -0.77974 -0.74006 v5,v5c,v5x -1.51980 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07957 -0.76241 v5,v5c,v5x -1.84198 -1.07957 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846440 -3.3846440 -3.3796406 -3.3796406 -3.3764486 :EIG00006: -3.3753666 -2.0033276 -2.0033088 -2.0033088 -2.0032988 :EIG00011: -2.0032988 -2.0032650 -2.0024341 -2.0023689 -2.0023072 :EIG00016: -2.0022215 -1.4608898 -0.4018305 -0.3578332 -0.3578332 :EIG00021: -0.3150790 -0.1766652 0.1965338 0.2982353 0.3116774 :EIG00026: 0.3116774 0.3519397 0.3781103 0.3781103 0.4542756 :EIG00031: 0.4582542 0.4971950 0.5175596 0.5175596 0.5410947 :EIG00036: 0.6199267 0.7191552 0.7257747 0.7257747 0.7897360 :EIG00041: 0.8522255 0.8796264 0.9022490 0.9596062 0.9596062 :EIG00046: 0.9783416 1.1288238 1.1331149 1.1331149 1.1676005 :EIG00051: 1.1895405 1.1951410 1.1959526 1.1959526 1.2329262 :EIG00056: 1.2329262 1.2870771 1.4078394 1.4078394 1.4771394 :EIG00061: 1.5350620 1.5642122 1.5783437 1.5904252 1.5904252 :EIG00066: 1.6492633 1.8969062 1.9007113 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303409 0.344900 2.00000000 :BAN00027: 27 0.318727 0.361845 2.00000000 :BAN00028: 28 0.335041 0.394303 2.00000000 :BAN00029: 29 0.367837 0.420239 2.00000000 :BAN00030: 30 0.402574 0.457492 2.00000000 :BAN00031: 31 0.411927 0.497290 2.00000000 :BAN00032: 32 0.425934 0.502812 2.00000000 :BAN00033: 33 0.449861 0.531524 1.94047743 :BAN00034: 34 0.462397 0.532272 1.86459782 :BAN00035: 35 0.479325 0.606029 0.12709755 :BAN00036: 36 0.486220 0.633002 0.06782721 :BAN00037: 37 0.561360 0.719155 0.00000000 :BAN00038: 38 0.568703 0.725775 0.00000000 :BAN00039: 39 0.688488 0.842988 0.00000000 :BAN00040: 40 0.754833 0.907318 0.00000000 :BAN00041: 41 0.839280 0.960757 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60087 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072711 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1992 0.3784 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.194344 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1740 0.0268 2.1248 4.3082 0.0000 1.2791 1.2625 1.1815 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2817 0.3695 0.3155 6.0978 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.075381 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803998 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5730 0.3162 0.0572 0.4212 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.293851 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425450591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.16324449 = 26.1786554215 sum_i Sigma_oo(i)*n(i)/2= 81.9490084894 *n/2= 81.9795278084 :EORB -0.70798065151 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326021818 Ry :2S 001: 2S -431.308807161 Ry :2PP001: 2P* -406.201441785 Ry :2P 001: 2P -378.143520871 Ry :3S 001: 3S -90.233193314 Ry :3PP001: 3P* -79.700339680 Ry :3P 001: 3P -74.276911351 Ry :3DD001: 3D* -55.807516183 Ry :3D 001: 3D -54.651508933 Ry :4S 001: 4S -16.878469742 Ry :4PP001: 4P* -13.050378303 Ry :4P 001: 4P -11.920222973 Ry :4DD001: 4D* -5.670484140 Ry :4D 001: 4D -5.478417769 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280377010 Ry :2S 002: 2S -59.205004169 Ry :2PP002: 2P* -50.907171271 Ry :2P 002: 2P -49.989752367 Ry :3S 002: 3S -5.873805904 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.098 0.000 0.000 -454.098 :1S 003: 1S -860.107163711 Ry :2S 003: 2S -108.239823331 Ry :2PP003: 2P* -96.596352744 Ry :2P 003: 2P -93.909071125 Ry :3S 003: 3S -12.997017845 Ry :3PP003: 3P* -9.085989610 Ry :3P 003: 3P -8.716948545 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.915580 0.000000 485343.551823 485746.467404 :RTO002: 2 6.070436 0.000000 15302.945745 15309.016181 :RTO003: 3 40.994955 0.000000 36570.166155 36611.161110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2517881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703166 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0328416 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031900 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697662 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348977 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026117 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014878 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005393 :DIS : CHARGE DISTANCE ( 0.0014878 for atom 2 spin 1) 0.0008990 :BIG check (qbig,qrms,qtot) 0.496D-03 0.721D-03 0.899D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66641 DISTAN 0.0001133 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003849 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 1.0169 Expected 0.0204 Next 0.0204 All 1.0218 :INFO : Bounds 0.504D-01 0.200D+00 0.489D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.463 RED 1.017 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.504D-01 0.204D-01 :DIRP : |BROYD|= 0.370D-04 |PRATT|= 0.134D-03 ANGLE= 62.9 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.895D-03 ANGLE= 52.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552214 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348927 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989835 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.034 0.000 0.000 122.034 partial forces TOTAL FORCE 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 0.000 122.034 partial forces TOTAL FORCE WITH 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 122.034000000 partial forces ------- Ba122.scf0 -------- --------- :ITE913:913. 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 = 0.17804E+00 :EFG001: EFG = -8.27263 *10**21 V / m**2 V20 TOT/SRF= -7.16431 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13631 0.00000 0.00000 4.13631 0.00000 0.00000 0.00000 4.13631 0.00000 0.00000 4.13631 0.00000 0.00000 0.00000 -8.27263 0.00000 0.00000 -8.27263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.03895 *10**21 V / m**2 V20 TOT/SRF= 0.89975 -0.03002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51947 0.00000 0.00000 -0.51947 0.00000 0.00000 0.00000 -0.51947 0.00000 0.00000 -0.51947 0.00000 0.00000 0.00000 1.03895 0.00000 0.00000 1.03895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.32983 *10**21 V / m**2 V20 TOT/SRF= -0.28564 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16491 0.00000 0.00000 0.16491 0.00000 0.00000 0.00000 0.16491 0.00000 0.00000 0.16491 0.00000 0.00000 0.00000 -0.32983 0.00000 0.00000 -0.32983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.200 0.000 0.000 576.200 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116392E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041242E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864831E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3864831E-03 :DEN : DENSITY INTEGRALS = -12241.307925 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51979 -0.77973 -0.74006 v5,v5c,v5x -1.51979 -0.77973 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07957 -0.76241 v5,v5c,v5x -1.84198 -1.07957 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846487 -3.3846487 -3.3796453 -3.3796453 -3.3764529 :EIG00006: -3.3753709 -2.0033276 -2.0033088 -2.0033088 -2.0032988 :EIG00011: -2.0032988 -2.0032650 -2.0024341 -2.0023690 -2.0023072 :EIG00016: -2.0022216 -1.4608865 -0.4018282 -0.3578298 -0.3578298 :EIG00021: -0.3150803 -0.1766657 0.1965330 0.2982322 0.3116744 :EIG00026: 0.3116744 0.3519353 0.3781081 0.3781081 0.4542733 :EIG00031: 0.4582506 0.4971901 0.5175565 0.5175565 0.5410902 :EIG00036: 0.6199291 0.7191544 0.7257737 0.7257737 0.7897356 :EIG00041: 0.8522267 0.8796252 0.9022464 0.9596071 0.9596071 :EIG00046: 0.9783447 1.1288236 1.1331179 1.1331179 1.1676036 :EIG00051: 1.1895422 1.1951439 1.1959549 1.1959549 1.2329259 :EIG00056: 1.2329259 1.2870778 1.4078397 1.4078397 1.4771387 :EIG00061: 1.5350620 1.5642124 1.5783421 1.5904262 1.5904262 :EIG00066: 1.6492642 1.8969056 1.9007100 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303406 0.344899 2.00000000 :BAN00027: 27 0.318724 0.361843 2.00000000 :BAN00028: 28 0.335038 0.394299 2.00000000 :BAN00029: 29 0.367835 0.420235 2.00000000 :BAN00030: 30 0.402570 0.457488 2.00000000 :BAN00031: 31 0.411923 0.497285 2.00000000 :BAN00032: 32 0.425931 0.502812 2.00000000 :BAN00033: 33 0.449857 0.531521 1.94048173 :BAN00034: 34 0.462393 0.532269 1.86459693 :BAN00035: 35 0.479321 0.606028 0.12709619 :BAN00036: 36 0.486216 0.633002 0.06782514 :BAN00037: 37 0.561357 0.719154 0.00000000 :BAN00038: 38 0.568699 0.725774 0.00000000 :BAN00039: 39 0.688489 0.842988 0.00000000 :BAN00040: 40 0.754834 0.907320 0.00000000 :BAN00041: 41 0.839281 0.960758 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60087 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072701 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1992 0.3784 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.194290 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1741 0.0268 2.1248 4.3082 0.0000 1.2791 1.2625 1.1815 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2817 0.3695 0.3155 6.0978 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.075419 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803990 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590610.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5730 0.3162 0.0572 0.4212 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.293843 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425554594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.16324449 = 26.1786554215 sum_i Sigma_oo(i)*n(i)/2= 81.9490084894 *n/2= 81.9795278084 :EORB -0.70798065151 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326017459 Ry :2S 001: 2S -431.308803045 Ry :2PP001: 2P* -406.201437616 Ry :2P 001: 2P -378.143516720 Ry :3S 001: 3S -90.233189645 Ry :3PP001: 3P* -79.700335990 Ry :3P 001: 3P -74.276907681 Ry :3DD001: 3D* -55.807512457 Ry :3D 001: 3D -54.651505214 Ry :4S 001: 4S -16.878466355 Ry :4PP001: 4P* -13.050374918 Ry :4P 001: 4P -11.920219595 Ry :4DD001: 4D* -5.670480769 Ry :4D 001: 4D -5.478414400 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280378543 Ry :2S 002: 2S -59.205006727 Ry :2PP002: 2P* -50.907173664 Ry :2P 002: 2P -49.989754775 Ry :3S 002: 3S -5.873810462 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.139 0.000 0.000 -454.139 :1S 003: 1S -860.107163849 Ry :2S 003: 2S -108.239823593 Ry :2PP003: 2P* -96.596353001 Ry :2P 003: 2P -93.909071383 Ry :3S 003: 3S -12.997017833 Ry :3PP003: 3P* -9.085989598 Ry :3P 003: 3P -8.716948528 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.915381 0.000000 485343.551740 485746.467121 :RTO002: 2 6.070461 0.000000 15302.945711 15309.016173 :RTO003: 3 40.994949 0.000000 36570.165921 36611.160870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2517455 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703063 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0328763 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552214 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348927 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005303 :DIS : CHARGE DISTANCE ( 0.0014587 for atom 2 spin 1) 0.0008820 :BIG check (qbig,qrms,qtot) 0.486D-03 0.707D-03 0.882D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66641 DISTAN 0.0001115 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003778 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 0.9830 Expected 0.0204 Next 0.0187 All 0.9817 :INFO : Bounds 0.513D-01 0.200D+00 0.536D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.481 RED 0.983 PRED 0.020 NEXT 0.019 :INFO : DMIXM and Projections 0.513D-01 0.187D-01 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.135D-03 ANGLE= 124.9 DEGREES :DIRB : |BROYD|= 0.567D-03 |PRATT|= 0.895D-03 ANGLE= 126.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697644 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989843 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.061 0.000 0.000 122.061 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 0.000 122.061 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 122.061000000 partial forces ------- Ba122.scf0 -------- --------- :ITE914:914. 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 = 0.17803E+00 :EFG001: EFG = -8.27416 *10**21 V / m**2 V20 TOT/SRF= -7.16563 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13708 0.00000 0.00000 4.13708 0.00000 0.00000 0.00000 4.13708 0.00000 0.00000 4.13708 0.00000 0.00000 0.00000 -8.27416 0.00000 0.00000 -8.27416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.03833 *10**21 V / m**2 V20 TOT/SRF= 0.89922 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51917 0.00000 0.00000 -0.51917 0.00000 0.00000 0.00000 -0.51917 0.00000 0.00000 -0.51917 0.00000 0.00000 0.00000 1.03833 0.00000 0.00000 1.03833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32914 *10**21 V / m**2 V20 TOT/SRF= -0.28504 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16457 0.00000 0.00000 0.16457 0.00000 0.00000 0.00000 0.16457 0.00000 0.00000 0.16457 0.00000 0.00000 0.00000 -0.32914 0.00000 0.00000 -0.32914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.974 0.000 0.000 575.974 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116449E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116449E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040674E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865108E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865108E-03 :DEN : DENSITY INTEGRALS = -12241.307671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51981 -0.77974 -0.74006 v5,v5c,v5x -1.51981 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07957 -0.76241 v5,v5c,v5x -1.84198 -1.07957 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846348 -3.3846348 -3.3796314 -3.3796314 -3.3764415 :EIG00006: -3.3753595 -2.0033293 -2.0033102 -2.0033102 -2.0033003 :EIG00011: -2.0033003 -2.0032666 -2.0024358 -2.0023704 -2.0023088 :EIG00016: -2.0022229 -1.4608972 -0.4018357 -0.3578409 -0.3578409 :EIG00021: -0.3150761 -0.1766643 0.1965352 0.2982419 0.3116831 :EIG00026: 0.3116831 0.3519491 0.3781147 0.3781147 0.4542795 :EIG00031: 0.4582605 0.4972052 0.5175656 0.5175656 0.5411040 :EIG00036: 0.6199208 0.7191567 0.7257760 0.7257760 0.7897366 :EIG00041: 0.8522226 0.8796286 0.9022546 0.9596043 0.9596043 :EIG00046: 0.9783344 1.1288239 1.1331080 1.1331080 1.1675933 :EIG00051: 1.1895366 1.1951343 1.1959474 1.1959474 1.2329268 :EIG00056: 1.2329268 1.2870750 1.4078386 1.4078386 1.4771409 :EIG00061: 1.5350618 1.5642118 1.5783470 1.5904228 1.5904228 :EIG00066: 1.6492609 1.8969076 1.9007143 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303415 0.344902 2.00000000 :BAN00027: 27 0.318732 0.361850 2.00000000 :BAN00028: 28 0.335047 0.394310 2.00000000 :BAN00029: 29 0.367842 0.420248 2.00000000 :BAN00030: 30 0.402580 0.457498 2.00000000 :BAN00031: 31 0.411934 0.497300 2.00000000 :BAN00032: 32 0.425939 0.502812 2.00000000 :BAN00033: 33 0.449870 0.531530 1.94046823 :BAN00034: 34 0.462404 0.532278 1.86460182 :BAN00035: 35 0.479334 0.606029 0.12710007 :BAN00036: 36 0.486226 0.633002 0.06782988 :BAN00037: 37 0.561368 0.719157 0.00000000 :BAN00038: 38 0.568710 0.725776 0.00000000 :BAN00039: 39 0.688484 0.842988 0.00000000 :BAN00040: 40 0.754830 0.907314 0.00000000 :BAN00041: 41 0.839276 0.960754 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00838 :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 = 0.60088 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0249 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1992 0.3784 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.194471 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1740 0.0268 2.1248 4.3082 0.0000 1.2791 1.2625 1.1815 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2817 0.3695 0.3155 6.0977 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.074927 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590710.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5730 0.3162 0.0572 0.4213 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.293871 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425289202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.16324449 = 26.1786554215 sum_i Sigma_oo(i)*n(i)/2= 81.9490084894 *n/2= 81.9795278084 :EORB -0.70798065151 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326030727 Ry :2S 001: 2S -431.308815803 Ry :2PP001: 2P* -406.201450487 Ry :2P 001: 2P -378.143529553 Ry :3S 001: 3S -90.233201442 Ry :3PP001: 3P* -79.700347832 Ry :3P 001: 3P -74.276919480 Ry :3DD001: 3D* -55.807524379 Ry :3D 001: 3D -54.651517120 Ry :4S 001: 4S -16.878477509 Ry :4PP001: 4P* -13.050386063 Ry :4P 001: 4P -11.920230722 Ry :4DD001: 4D* -5.670491868 Ry :4D 001: 4D -5.478425494 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280377578 Ry :2S 002: 2S -59.205001945 Ry :2PP002: 2P* -50.907169496 Ry :2P 002: 2P -49.989750551 Ry :3S 002: 3S -5.873797562 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.005 0.000 0.000 -454.005 :1S 003: 1S -860.107166997 Ry :2S 003: 2S -108.239825926 Ry :2PP003: 2P* -96.596355443 Ry :2P 003: 2P -93.909073810 Ry :3S 003: 3S -12.997019514 Ry :3PP003: 3P* -9.085991263 Ry :3P 003: 3P -8.716950178 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.916020 0.000000 485343.551923 485746.467943 :RTO002: 2 6.070374 0.000000 15302.945865 15309.016239 :RTO003: 3 40.994976 0.000000 36570.166536 36611.161512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2518708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0327724 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8032070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697644 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004600 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015443 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005581 :DIS : CHARGE DISTANCE ( 0.0015443 for atom 2 spin 1) 0.0009329 :BIG check (qbig,qrms,qtot) 0.515D-03 0.749D-03 0.933D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66641 DISTAN 0.0001177 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003993 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 1.0561 Expected 0.0187 Next 0.0175 All 1.0569 :INFO : Bounds 0.486D-01 0.200D+00 0.571D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.500 RED 1.056 PRED 0.019 NEXT 0.017 :INFO : DMIXM and Projections 0.486D-01 0.175D-01 :DIRP : |BROYD|= 0.112D-04 |PRATT|= 0.135D-03 ANGLE= 75.5 DEGREES :DIRB : |BROYD|= 0.453D-04 |PRATT|= 0.896D-03 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349077 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989819 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.969 0.000 0.000 121.969 partial forces TOTAL FORCE 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 0.000 121.969 partial forces TOTAL FORCE WITH 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 121.969000000 partial forces ------- Ba122.scf0 -------- --------- :ITE915:915. 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 = 0.17803E+00 :EFG001: EFG = -8.27416 *10**21 V / m**2 V20 TOT/SRF= -7.16563 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13708 0.00000 0.00000 4.13708 0.00000 0.00000 0.00000 4.13708 0.00000 0.00000 4.13708 0.00000 0.00000 0.00000 -8.27416 0.00000 0.00000 -8.27416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.03828 *10**21 V / m**2 V20 TOT/SRF= 0.89918 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51914 0.00000 0.00000 -0.51914 0.00000 0.00000 0.00000 -0.51914 0.00000 0.00000 -0.51914 0.00000 0.00000 0.00000 1.03828 0.00000 0.00000 1.03828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32930 *10**21 V / m**2 V20 TOT/SRF= -0.28518 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16465 0.00000 0.00000 0.16465 0.00000 0.00000 0.00000 0.16465 0.00000 0.00000 0.16465 0.00000 0.00000 0.00000 -0.32930 0.00000 0.00000 -0.32930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.985 0.000 0.000 575.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116440E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116440E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865083E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865083E-03 :DEN : DENSITY INTEGRALS = -12241.307641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51980 -0.77974 -0.74006 v5,v5c,v5x -1.51980 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07957 -0.76241 v5,v5c,v5x -1.84198 -1.07957 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846361 -3.3846361 -3.3796326 -3.3796326 -3.3764421 :EIG00006: -3.3753601 -2.0033296 -2.0033106 -2.0033106 -2.0033006 :EIG00011: -2.0033006 -2.0032670 -2.0024361 -2.0023707 -2.0023092 :EIG00016: -2.0022233 -1.4608966 -0.4018353 -0.3578403 -0.3578403 :EIG00021: -0.3150764 -0.1766644 0.1965350 0.2982412 0.3116826 :EIG00026: 0.3116826 0.3519481 0.3781143 0.3781143 0.4542791 :EIG00031: 0.4582600 0.4972039 0.5175650 0.5175650 0.5411027 :EIG00036: 0.6199212 0.7191565 0.7257758 0.7257758 0.7897365 :EIG00041: 0.8522228 0.8796284 0.9022540 0.9596045 0.9596045 :EIG00046: 0.9783350 1.1288239 1.1331086 1.1331086 1.1675939 :EIG00051: 1.1895370 1.1951349 1.1959479 1.1959479 1.2329267 :EIG00056: 1.2329267 1.2870751 1.4078387 1.4078387 1.4771408 :EIG00061: 1.5350618 1.5642118 1.5783466 1.5904230 1.5904230 :EIG00066: 1.6492610 1.8969074 1.9007140 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303414 0.344901 2.00000000 :BAN00027: 27 0.318732 0.361849 2.00000000 :BAN00028: 28 0.335047 0.394310 2.00000000 :BAN00029: 29 0.367842 0.420247 2.00000000 :BAN00030: 30 0.402580 0.457498 2.00000000 :BAN00031: 31 0.411934 0.497299 2.00000000 :BAN00032: 32 0.425939 0.502812 2.00000000 :BAN00033: 33 0.449869 0.531529 1.94046904 :BAN00034: 34 0.462404 0.532277 1.86460088 :BAN00035: 35 0.479333 0.606029 0.12710007 :BAN00036: 36 0.486226 0.633002 0.06783001 :BAN00037: 37 0.561367 0.719156 0.00000000 :BAN00038: 38 0.568709 0.725776 0.00000000 :BAN00039: 39 0.688484 0.842988 0.00000000 :BAN00040: 40 0.754830 0.907314 0.00000000 :BAN00041: 41 0.839276 0.960754 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00838 :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 = 0.60088 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0249 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1992 0.3784 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.194456 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1740 0.0268 2.1248 4.3082 0.0000 1.2791 1.2625 1.1815 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2817 0.3695 0.3155 6.0977 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.075127 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804014 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590710.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5730 0.3162 0.0572 0.4213 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.293859 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425318800 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.16324449 = 26.1786554215 sum_i Sigma_oo(i)*n(i)/2= 81.9490084894 *n/2= 81.9795278084 :EORB -0.70798065151 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326029755 Ry :2S 001: 2S -431.308814900 Ry :2PP001: 2P* -406.201449569 Ry :2P 001: 2P -378.143528640 Ry :3S 001: 3S -90.233200661 Ry :3PP001: 3P* -79.700347045 Ry :3P 001: 3P -74.276918699 Ry :3DD001: 3D* -55.807523582 Ry :3D 001: 3D -54.651516325 Ry :4S 001: 4S -16.878476809 Ry :4PP001: 4P* -13.050385364 Ry :4P 001: 4P -11.920230025 Ry :4DD001: 4D* -5.670491176 Ry :4D 001: 4D -5.478424802 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280378341 Ry :2S 002: 2S -59.205002891 Ry :2PP002: 2P* -50.907170416 Ry :2P 002: 2P -49.989751473 Ry :3S 002: 3S -5.873798598 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.011 0.000 0.000 -454.011 :1S 003: 1S -860.107167528 Ry :2S 003: 2S -108.239826423 Ry :2PP003: 2P* -96.596355949 Ry :2P 003: 2P -93.909074316 Ry :3S 003: 3S -12.997019848 Ry :3PP003: 3P* -9.085991596 Ry :3P 003: 3P -8.716950508 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.915977 0.000000 485343.551900 485746.467877 :RTO002: 2 6.070377 0.000000 15302.945865 15309.016242 :RTO003: 3 40.994979 0.000000 36570.166489 36611.161468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2518621 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703361 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0327791 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8032057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349077 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005570 :DIS : CHARGE DISTANCE ( 0.0015385 for atom 2 spin 1) 0.0009298 :BIG check (qbig,qrms,qtot) 0.513D-03 0.746D-03 0.930D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66641 DISTAN 0.0001174 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003977 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 0.9968 Expected 0.0175 Next 0.0174 All 0.9961 :INFO : Bounds 0.488D-01 0.200D+00 0.575D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.518 RED 0.997 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.488D-01 0.174D-01 :DIRP : |BROYD|= 0.608D-05 |PRATT|= 0.136D-03 ANGLE= 134.1 DEGREES :DIRB : |BROYD|= 0.356D-04 |PRATT|= 0.896D-03 ANGLE= 129.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989821 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.974 0.000 0.000 121.974 partial forces TOTAL FORCE 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 0.000 121.974 partial forces TOTAL FORCE WITH 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 121.974000000 partial forces ------- Ba122.scf0 -------- --------- :ITE916:916. 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 = 0.17803E+00 :EFG001: EFG = -8.27427 *10**21 V / m**2 V20 TOT/SRF= -7.16573 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13714 0.00000 0.00000 4.13714 0.00000 0.00000 0.00000 4.13714 0.00000 0.00000 4.13714 0.00000 0.00000 0.00000 -8.27427 0.00000 0.00000 -8.27427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.03827 *10**21 V / m**2 V20 TOT/SRF= 0.89916 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51913 0.00000 0.00000 -0.51913 0.00000 0.00000 0.00000 -0.51913 0.00000 0.00000 -0.51913 0.00000 0.00000 0.00000 1.03827 0.00000 0.00000 1.03827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32931 *10**21 V / m**2 V20 TOT/SRF= -0.28519 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16466 0.00000 0.00000 0.16466 0.00000 0.00000 0.00000 0.16466 0.00000 0.00000 0.16466 0.00000 0.00000 0.00000 -0.32931 0.00000 0.00000 -0.32931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.979 0.000 0.000 575.979 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116441E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040691E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865103E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865103E-03 :DEN : DENSITY INTEGRALS = -12241.307642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51981 -0.77974 -0.74006 v5,v5c,v5x -1.51981 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07957 -0.76241 v5,v5c,v5x -1.84198 -1.07957 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846353 -3.3846353 -3.3796319 -3.3796319 -3.3764414 :EIG00006: -3.3753594 -2.0033297 -2.0033107 -2.0033107 -2.0033007 :EIG00011: -2.0033007 -2.0032671 -2.0024362 -2.0023708 -2.0023093 :EIG00016: -2.0022234 -1.4608970 -0.4018356 -0.3578407 -0.3578407 :EIG00021: -0.3150763 -0.1766644 0.1965352 0.2982417 0.3116830 :EIG00026: 0.3116830 0.3519488 0.3781146 0.3781146 0.4542795 :EIG00031: 0.4582605 0.4972047 0.5175655 0.5175655 0.5411035 :EIG00036: 0.6199209 0.7191566 0.7257759 0.7257759 0.7897366 :EIG00041: 0.8522226 0.8796286 0.9022544 0.9596044 0.9596044 :EIG00046: 0.9783346 1.1288239 1.1331082 1.1331082 1.1675935 :EIG00051: 1.1895368 1.1951345 1.1959476 1.1959476 1.2329268 :EIG00056: 1.2329268 1.2870750 1.4078387 1.4078387 1.4771409 :EIG00061: 1.5350618 1.5642117 1.5783468 1.5904229 1.5904229 :EIG00066: 1.6492609 1.8969075 1.9007142 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303414 0.344901 2.00000000 :BAN00027: 27 0.318732 0.361850 2.00000000 :BAN00028: 28 0.335047 0.394310 2.00000000 :BAN00029: 29 0.367842 0.420247 2.00000000 :BAN00030: 30 0.402580 0.457498 2.00000000 :BAN00031: 31 0.411934 0.497300 2.00000000 :BAN00032: 32 0.425939 0.502812 2.00000000 :BAN00033: 33 0.449870 0.531530 1.94046835 :BAN00034: 34 0.462404 0.532278 1.86460108 :BAN00035: 35 0.479333 0.606029 0.12710026 :BAN00036: 36 0.486226 0.633002 0.06783031 :BAN00037: 37 0.561368 0.719157 0.00000000 :BAN00038: 38 0.568710 0.725776 0.00000000 :BAN00039: 39 0.688484 0.842988 0.00000000 :BAN00040: 40 0.754830 0.907314 0.00000000 :BAN00041: 41 0.839276 0.960754 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00838 :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 = 0.60088 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0249 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1992 0.3784 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.194457 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033659 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1740 0.0268 2.1248 4.3082 0.0000 1.2791 1.2625 1.1815 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2817 0.3695 0.3155 6.0977 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.075113 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804016 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590710.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5730 0.3162 0.0572 0.4213 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.293861 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425303859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.16324449 = 26.1786554215 sum_i Sigma_oo(i)*n(i)/2= 81.9490084894 *n/2= 81.9795278084 :EORB -0.70798065151 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326030227 Ry :2S 001: 2S -431.308815361 Ry :2PP001: 2P* -406.201450032 Ry :2P 001: 2P -378.143529102 Ry :3S 001: 3S -90.233201101 Ry :3PP001: 3P* -79.700347486 Ry :3P 001: 3P -74.276919139 Ry :3DD001: 3D* -55.807524025 Ry :3D 001: 3D -54.651516768 Ry :4S 001: 4S -16.878477241 Ry :4PP001: 4P* -13.050385796 Ry :4P 001: 4P -11.920230457 Ry :4DD001: 4D* -5.670491607 Ry :4D 001: 4D -5.478425234 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280378018 Ry :2S 002: 2S -59.205002413 Ry :2PP002: 2P* -50.907169961 Ry :2P 002: 2P -49.989751016 Ry :3S 002: 3S -5.873797844 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.007 0.000 0.000 -454.007 :1S 003: 1S -860.107167652 Ry :2S 003: 2S -108.239826524 Ry :2PP003: 2P* -96.596356052 Ry :2P 003: 2P -93.909074418 Ry :3S 003: 3S -12.997019966 Ry :3PP003: 3P* -9.085991713 Ry :3P 003: 3P -8.716950626 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.916005 0.000000 485343.551903 485746.467908 :RTO002: 2 6.070373 0.000000 15302.945869 15309.016242 :RTO003: 3 40.994982 0.000000 36570.166510 36611.161492 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2518690 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0327733 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8032073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552043 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015434 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005588 :DIS : CHARGE DISTANCE ( 0.0015434 for atom 2 spin 1) 0.0009328 :BIG check (qbig,qrms,qtot) 0.514D-03 0.748D-03 0.933D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66641 DISTAN 0.0001178 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003991 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 1.0032 Expected 0.0174 Next 0.0143 All 1.0033 :INFO : Bounds 0.486D-01 0.200D+00 0.701D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.536 RED 1.003 PRED 0.017 NEXT 0.014 :INFO : DMIXM and Projections 0.486D-01 0.143D-01 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.136D-03 ANGLE= 138.2 DEGREES :DIRB : |BROYD|= 0.844D-03 |PRATT|= 0.896D-03 ANGLE= 129.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349309 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989819 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.972 0.000 0.000 121.972 partial forces TOTAL FORCE 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 0.000 121.972 partial forces TOTAL FORCE WITH 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 121.972000000 partial forces ------- Ba122.scf0 -------- --------- :ITE917:917. 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 = 0.17802E+00 :EFG001: EFG = -8.27739 *10**21 V / m**2 V20 TOT/SRF= -7.16843 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13870 0.00000 0.00000 4.13870 0.00000 0.00000 0.00000 4.13870 0.00000 0.00000 4.13870 0.00000 0.00000 0.00000 -8.27739 0.00000 0.00000 -8.27739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 1.03818 *10**21 V / m**2 V20 TOT/SRF= 0.89909 -0.02997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51909 0.00000 0.00000 -0.51909 0.00000 0.00000 0.00000 -0.51909 0.00000 0.00000 -0.51909 0.00000 0.00000 0.00000 1.03818 0.00000 0.00000 1.03818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.33028 *10**21 V / m**2 V20 TOT/SRF= -0.28603 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16514 0.00000 0.00000 0.16514 0.00000 0.00000 0.00000 0.16514 0.00000 0.00000 0.16514 0.00000 0.00000 0.00000 -0.33028 0.00000 0.00000 -0.33028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.863 0.000 0.000 575.863 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116435E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040309E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040309E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865595E-03 :DEN : DENSITY INTEGRALS = -12241.307672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07956 -1.07956 :VZERO:v0,v0c,v0x -1.51982 -0.77975 -0.74006 v5,v5c,v5x -1.51982 -0.77975 -0.74006 :VZERY:v0,v0c,v0x -1.84197 -1.07956 -0.76241 v5,v5c,v5x -1.84197 -1.07956 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846166 -3.3846166 -3.3796132 -3.3796132 -3.3764241 :EIG00006: -3.3753420 -2.0033334 -2.0033137 -2.0033137 -2.0033037 :EIG00011: -2.0033037 -2.0032707 -2.0024398 -2.0023737 -2.0023129 :EIG00016: -2.0022263 -1.4609070 -0.4018430 -0.3578512 -0.3578512 :EIG00021: -0.3150729 -0.1766637 0.1965385 0.2982536 0.3116938 :EIG00026: 0.3116938 0.3519658 0.3781219 0.3781219 0.4542890 :EIG00031: 0.4582742 0.4972243 0.5175777 0.5175777 0.5411212 :EIG00036: 0.6199124 0.7191595 0.7257794 0.7257794 0.7897370 :EIG00041: 0.8522191 0.8796330 0.9022637 0.9596020 0.9596020 :EIG00046: 0.9783249 1.1288242 1.1330992 1.1330992 1.1675837 :EIG00051: 1.1895320 1.1951255 1.1959407 1.1959407 1.2329277 :EIG00056: 1.2329277 1.2870727 1.4078383 1.4078383 1.4771432 :EIG00061: 1.5350618 1.5642104 1.5783518 1.5904205 1.5904205 :EIG00066: 1.6492578 1.8969089 1.9007192 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303425 0.344904 2.00000000 :BAN00027: 27 0.318742 0.361857 2.00000000 :BAN00028: 28 0.335058 0.394324 2.00000000 :BAN00029: 29 0.367851 0.420264 2.00000000 :BAN00030: 30 0.402593 0.457513 2.00000000 :BAN00031: 31 0.411949 0.497319 2.00000000 :BAN00032: 32 0.425951 0.502814 2.00000000 :BAN00033: 33 0.449887 0.531542 1.94045536 :BAN00034: 34 0.462419 0.532290 1.86461275 :BAN00035: 35 0.479350 0.606032 0.12710949 :BAN00036: 36 0.486240 0.633005 0.06784160 :BAN00037: 37 0.561383 0.719160 0.00000000 :BAN00038: 38 0.568725 0.725779 0.00000000 :BAN00039: 39 0.688478 0.842990 0.00000000 :BAN00040: 40 0.754827 0.907308 0.00000000 :BAN00041: 41 0.839271 0.960751 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60089 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072768 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0249 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1992 0.3784 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.194485 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033520 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1738 0.0268 2.1248 4.3082 0.0000 1.2790 1.2624 1.1815 2.4509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2818 0.3695 0.3155 6.0976 0.4395 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.075056 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804054 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590710.0168 0.0102 0.5304 1.0603 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3129 1.5730 0.3162 0.0572 0.4213 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.293871 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.424954095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.16324449 = 26.1786554215 sum_i Sigma_oo(i)*n(i)/2= 81.9490084894 *n/2= 81.9795278084 :EORB -0.70798065151 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326040460 Ry :2S 001: 2S -431.308825556 Ry :2PP001: 2P* -406.201460238 Ry :2P 001: 2P -378.143539304 Ry :3S 001: 3S -90.233211197 Ry :3PP001: 3P* -79.700357587 Ry :3P 001: 3P -74.276929235 Ry :3DD001: 3D* -55.807534134 Ry :3D 001: 3D -54.651526876 Ry :4S 001: 4S -16.878487315 Ry :4PP001: 4P* -13.050395871 Ry :4P 001: 4P -11.920240532 Ry :4DD001: 4D* -5.670501684 Ry :4D 001: 4D -5.478435310 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280369152 Ry :2S 002: 2S -59.204990169 Ry :2PP002: 2P* -50.907158221 Ry :2P 002: 2P -49.989739230 Ry :3S 002: 3S -5.873779632 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.932 0.000 0.000 -453.932 :1S 003: 1S -860.107171437 Ry :2S 003: 2S -108.239829763 Ry :2PP003: 2P* -96.596359348 Ry :2P 003: 2P -93.909077707 Ry :3S 003: 3S -12.997023368 Ry :3PP003: 3P* -9.085995106 Ry :3P 003: 3P -8.716954020 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.916676 0.000000 485343.551915 485746.468591 :RTO002: 2 6.070273 0.000000 15302.945962 15309.016235 :RTO003: 3 40.995063 0.000000 36570.166869 36611.161931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2520346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0326342 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8032456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349309 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016617 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006039 :DIS : CHARGE DISTANCE ( 0.0016617 for atom 2 spin 1) 0.0010042 :BIG check (qbig,qrms,qtot) 0.554D-03 0.806D-03 0.100D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0001267 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004305 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 1.0773 Expected 0.0143 Next 0.0167 All 1.0788 :INFO : Bounds 0.451D-01 0.200D+00 0.597D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 4.555 RED 1.077 PRED 0.014 NEXT 0.017 :INFO : DMIXM and Projections 0.451D-01 0.167D-01 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.137D-03 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.896D-03 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349024 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989788 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.931 0.000 0.000 121.931 partial forces TOTAL FORCE 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 0.000 121.931 partial forces TOTAL FORCE WITH 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 121.931000000 partial forces ------- Ba122.scf0 -------- --------- :ITE918:918. 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 = 0.17803E+00 :EFG001: EFG = -8.27348 *10**21 V / m**2 V20 TOT/SRF= -7.16505 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13674 0.00000 0.00000 4.13674 0.00000 0.00000 0.00000 4.13674 0.00000 0.00000 4.13674 0.00000 0.00000 0.00000 -8.27348 0.00000 0.00000 -8.27348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.03860 *10**21 V / m**2 V20 TOT/SRF= 0.89946 -0.03001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51930 0.00000 0.00000 -0.51930 0.00000 0.00000 0.00000 -0.51930 0.00000 0.00000 -0.51930 0.00000 0.00000 0.00000 1.03860 0.00000 0.00000 1.03860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.32929 *10**21 V / m**2 V20 TOT/SRF= -0.28517 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16464 0.00000 0.00000 0.16464 0.00000 0.00000 0.00000 0.16464 0.00000 0.00000 0.16464 0.00000 0.00000 0.00000 -0.32929 0.00000 0.00000 -0.32929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.037 0.000 0.000 576.037 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116439E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116439E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040873E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865001E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3865001E-03 :DEN : DENSITY INTEGRALS = -12241.307678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51980 -0.77974 -0.74006 v5,v5c,v5x -1.51980 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07957 -0.76241 v5,v5c,v5x -1.84198 -1.07957 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846401 -3.3846401 -3.3796367 -3.3796367 -3.3764463 :EIG00006: -3.3753643 -2.0033289 -2.0033100 -2.0033100 -2.0033000 :EIG00011: -2.0033000 -2.0032663 -2.0024354 -2.0023702 -2.0023085 :EIG00016: -2.0022228 -1.4608937 -0.4018332 -0.3578373 -0.3578373 :EIG00021: -0.3150775 -0.1766647 0.1965343 0.2982384 0.3116799 :EIG00026: 0.3116799 0.3519441 0.3781123 0.3781123 0.4542768 :EIG00031: 0.4582565 0.4971996 0.5175621 0.5175621 0.5410988 :EIG00036: 0.6199235 0.7191558 0.7257750 0.7257750 0.7897363 :EIG00041: 0.8522239 0.8796273 0.9022517 0.9596052 0.9596052 :EIG00046: 0.9783378 1.1288238 1.1331112 1.1331112 1.1675967 :EIG00051: 1.1895384 1.1951374 1.1959498 1.1959498 1.2329265 :EIG00056: 1.2329265 1.2870758 1.4078389 1.4078389 1.4771401 :EIG00061: 1.5350619 1.5642120 1.5783453 1.5904238 1.5904238 :EIG00066: 1.6492619 1.8969070 1.9007128 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303412 0.344901 2.00000000 :BAN00027: 27 0.318729 0.361847 2.00000000 :BAN00028: 28 0.335044 0.394306 2.00000000 :BAN00029: 29 0.367840 0.420243 2.00000000 :BAN00030: 30 0.402577 0.457494 2.00000000 :BAN00031: 31 0.411930 0.497295 2.00000000 :BAN00032: 32 0.425936 0.502812 2.00000000 :BAN00033: 33 0.449865 0.531526 1.94047481 :BAN00034: 34 0.462400 0.532274 1.86460443 :BAN00035: 35 0.479329 0.606029 0.12710067 :BAN00036: 36 0.486222 0.633002 0.06782926 :BAN00037: 37 0.561363 0.719156 0.00000000 :BAN00038: 38 0.568706 0.725775 0.00000000 :BAN00039: 39 0.688485 0.842988 0.00000000 :BAN00040: 40 0.754831 0.907316 0.00000000 :BAN00041: 41 0.839278 0.960755 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60088 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3058 0.1874 0.3112 0.1992 0.3784 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.194428 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1740 0.0268 2.1248 4.3082 0.0000 1.2791 1.2625 1.1815 2.4510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2817 0.3695 0.3155 6.0977 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.074983 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804006 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590710.0168 0.0102 0.5304 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5730 0.3162 0.0572 0.4213 0.0098 0.4405 :VZZ003: EFG INSIDE SPHERE 3 = -0.293868 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425401297 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.16324449 = 26.1786554215 sum_i Sigma_oo(i)*n(i)/2= 81.9490084894 *n/2= 81.9795278084 :EORB -0.70798065151 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326026354 Ry :2S 001: 2S -431.308811620 Ry :2PP001: 2P* -406.201446262 Ry :2P 001: 2P -378.143525342 Ry :3S 001: 3S -90.233197614 Ry :3PP001: 3P* -79.700343987 Ry :3P 001: 3P -74.276915651 Ry :3DD001: 3D* -55.807520504 Ry :3D 001: 3D -54.651513252 Ry :4S 001: 4S -16.878473910 Ry :4PP001: 4P* -13.050382466 Ry :4P 001: 4P -11.920227131 Ry :4DD001: 4D* -5.670488285 Ry :4D 001: 4D -5.478421913 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280379405 Ry :2S 002: 2S -59.205004899 Ry :2PP002: 2P* -50.907172271 Ry :2P 002: 2P -49.989753343 Ry :3S 002: 3S -5.873802704 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.043 0.000 0.000 -454.043 :1S 003: 1S -860.107166787 Ry :2S 003: 2S -108.239825862 Ry :2PP003: 2P* -96.596355370 Ry :2P 003: 2P -93.909073738 Ry :3S 003: 3S -12.997019225 Ry :3PP003: 3P* -9.085990975 Ry :3P 003: 3P -8.716949886 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.915802 0.000000 485343.551857 485746.467659 :RTO002: 2 6.070404 0.000000 15302.945828 15309.016232 :RTO003: 3 40.994964 0.000000 36570.166329 36611.161294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2518229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0703268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0328118 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031972 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349024 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004502 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015111 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005470 :DIS : CHARGE DISTANCE ( 0.0015111 for atom 2 spin 1) 0.0009133 :BIG check (qbig,qrms,qtot) 0.504D-03 0.733D-03 0.913D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66641 DISTAN 0.0001154 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003909 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.542D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 0.9095 Expected 0.0167 Next 0.0628 All 0.9080 :INFO : Bounds 0.496D-01 0.200D+00 0.159D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 5.425 RED 0.910 PRED 0.017 NEXT 0.063 :INFO : DMIXM and Projections 0.496D-01 0.628D-01 :DIRP : |BROYD|= 0.209D-02 |PRATT|= 0.163D-03 ANGLE= 41.5 DEGREES :DIRB : |BROYD|= 0.105D-01 |PRATT|= 0.900D-03 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697894 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027337 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989829 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.994 0.000 0.000 121.994 partial forces TOTAL FORCE 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 0.000 121.994 partial forces TOTAL FORCE WITH 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 121.994000000 partial forces ------- Ba122.scf0 -------- --------- :ITE919:919. 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 = 0.17817E+00 :EFG001: EFG = -8.23623 *10**21 V / m**2 V20 TOT/SRF= -7.13279 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11812 0.00000 0.00000 4.11812 0.00000 0.00000 0.00000 4.11812 0.00000 0.00000 4.11812 0.00000 0.00000 0.00000 -8.23623 0.00000 0.00000 -8.23623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.03836 *10**21 V / m**2 V20 TOT/SRF= 0.89925 -0.03034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51918 0.00000 0.00000 -0.51918 0.00000 0.00000 0.00000 -0.51918 0.00000 0.00000 -0.51918 0.00000 0.00000 0.00000 1.03836 0.00000 0.00000 1.03836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.31887 *10**21 V / m**2 V20 TOT/SRF= -0.27615 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15944 0.00000 0.00000 0.15944 0.00000 0.00000 0.00000 0.15944 0.00000 0.00000 0.15944 0.00000 0.00000 0.00000 -0.31887 0.00000 0.00000 -0.31887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.055 0.000 0.000 578.055 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116404E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045808E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858932E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858932E-03 :DEN : DENSITY INTEGRALS = -12241.308484 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77958 -0.77958 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51965 -0.77958 -0.74007 v5,v5c,v5x -1.51965 -0.77958 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07959 -0.76241 v5,v5c,v5x -1.84200 -1.07959 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848808 -3.3848808 -3.3798776 -3.3798776 -3.3766614 :EIG00006: -3.3755795 -2.0032845 -2.0032727 -2.0032727 -2.0032627 :EIG00011: -2.0032627 -2.0032219 -2.0023915 -2.0023344 -2.0022646 :EIG00016: -2.0021870 -1.4607518 -0.4017300 -0.3576895 -0.3576895 :EIG00021: -0.3151274 -0.1766776 0.1964925 0.2980809 0.3115386 :EIG00026: 0.3115386 0.3517188 0.3780137 0.3780137 0.4541589 :EIG00031: 0.4580828 0.4969450 0.5174060 0.5174060 0.5408672 :EIG00036: 0.6200416 0.7191180 0.7257314 0.7257314 0.7897283 :EIG00041: 0.8522748 0.8795702 0.9021266 0.9596398 0.9596398 :EIG00046: 0.9784746 1.1288195 1.1332400 1.1332400 1.1677354 :EIG00051: 1.1896083 1.1952658 1.1960479 1.1960479 1.2329138 :EIG00056: 1.2329138 1.2871105 1.4078470 1.4078470 1.4771083 :EIG00061: 1.5350639 1.5642275 1.5782751 1.5904619 1.5904619 :EIG00066: 1.6493078 1.8968855 1.9006477 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303278 0.344869 2.00000000 :BAN00027: 27 0.318594 0.361747 2.00000000 :BAN00028: 28 0.334897 0.394126 2.00000000 :BAN00029: 29 0.367727 0.420027 2.00000000 :BAN00030: 30 0.402408 0.457312 2.00000000 :BAN00031: 31 0.411738 0.497040 2.00000000 :BAN00032: 32 0.425787 0.502794 2.00000000 :BAN00033: 33 0.449644 0.531371 1.94069289 :BAN00034: 34 0.462209 0.532119 1.86453964 :BAN00035: 35 0.479113 0.605999 0.12703546 :BAN00036: 36 0.486044 0.632976 0.06773201 :BAN00037: 37 0.561169 0.719118 0.00000000 :BAN00038: 38 0.568509 0.725731 0.00000000 :BAN00039: 39 0.688562 0.842973 0.00000000 :BAN00040: 40 0.754883 0.907394 0.00000000 :BAN00041: 41 0.839351 0.960805 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1989 0.3782 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.193509 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1757 0.0268 2.1248 4.3083 0.0000 1.2793 1.2630 1.1817 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2817 0.3695 0.3154 6.0994 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.078122 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803525 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0168 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5725 0.3161 0.0572 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.293497 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429890235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.16324449 = 26.1786554215 sum_i Sigma_oo(i)*n(i)/2= 81.9490084894 *n/2= 81.9795278084 :EORB -0.70798065151 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325874943 Ry :2S 001: 2S -431.308661392 Ry :2PP001: 2P* -406.201295759 Ry :2P 001: 2P -378.143374931 Ry :3S 001: 3S -90.233049921 Ry :3PP001: 3P* -79.700196172 Ry :3P 001: 3P -74.276767954 Ry :3DD001: 3D* -55.807372470 Ry :3D 001: 3D -54.651365259 Ry :4S 001: 4S -16.878328019 Ry :4PP001: 4P* -13.050236638 Ry :4P 001: 4P -11.920081382 Ry :4DD001: 4D* -5.670342731 Ry :4D 001: 4D -5.478276384 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280476024 Ry :2S 002: 2S -59.205148670 Ry :2PP002: 2P* -50.907308904 Ry :2P 002: 2P -49.989890630 Ry :3S 002: 3S -5.874034310 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.289 0.000 0.000 -455.289 :1S 003: 1S -860.107112370 Ry :2S 003: 2S -108.239780204 Ry :2PP003: 2P* -96.596308617 Ry :2P 003: 2P -93.909027132 Ry :3S 003: 3S -12.996977297 Ry :3PP003: 3P* -9.085949215 Ry :3P 003: 3P -8.716908228 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906415 0.000000 485343.551352 485746.457767 :RTO002: 2 6.071746 0.000000 15302.944348 15309.016094 :RTO003: 3 40.994060 0.000000 36570.161435 36611.155495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496862 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027337 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000439 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000364 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DIS : CHARGE DISTANCE ( 0.0000439 for atom 1 spin 1) 0.0000303 :BIG check (qbig,qrms,qtot) 0.146D-04 0.228D-04 0.303D-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 15.66622 DISTAN 0.0000246 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000164 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 0.1534 Expected 0.0628 Next 0.9561 All 0.0525 :INFO : Bounds 0.992D-01 0.200D+00 0.105D+00 0.992D-01 :DIRM : MEMORY 8/8 RESCALE 4.510 RED 0.153 PRED 0.063 NEXT 0.956 :INFO : DMIXM and Projections 0.992D-01 0.956D+00 :DIRP : |BROYD|= 0.728D-04 |PRATT|= 0.577D-04 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.941D-04 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555020 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.990239 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.766 0.000 0.000 122.766 partial forces TOTAL FORCE 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 0.000 122.766 partial forces TOTAL FORCE WITH 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 122.766000000 partial forces ------- Ba122.scf0 -------- --------- :ITE920:920. 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 = 0.17817E+00 :EFG001: EFG = -8.23700 *10**21 V / m**2 V20 TOT/SRF= -7.13345 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11850 0.00000 0.00000 4.11850 0.00000 0.00000 0.00000 4.11850 0.00000 0.00000 4.11850 0.00000 0.00000 0.00000 -8.23700 0.00000 0.00000 -8.23700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.03628 *10**21 V / m**2 V20 TOT/SRF= 0.89745 -0.03035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51814 0.00000 0.00000 -0.51814 0.00000 0.00000 0.00000 -0.51814 0.00000 0.00000 -0.51814 0.00000 0.00000 0.00000 1.03628 0.00000 0.00000 1.03628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.31766 *10**21 V / m**2 V20 TOT/SRF= -0.27510 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15883 0.00000 0.00000 0.15883 0.00000 0.00000 0.00000 0.15883 0.00000 0.00000 0.15883 0.00000 0.00000 0.00000 -0.31766 0.00000 0.00000 -0.31766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.215 0.000 0.000 578.215 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116344E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116344E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045294E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045294E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858955E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858955E-03 :DEN : DENSITY INTEGRALS = -12241.308356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51965 -0.77957 -0.74007 v5,v5c,v5x -1.51965 -0.77957 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07959 -0.76242 v5,v5c,v5x -1.84200 -1.07959 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848880 -3.3848880 -3.3798848 -3.3798848 -3.3766658 :EIG00006: -3.3755839 -2.0032871 -2.0032752 -2.0032752 -2.0032652 :EIG00011: -2.0032652 -2.0032244 -2.0023940 -2.0023369 -2.0022671 :EIG00016: -2.0021895 -1.4607461 -0.4017266 -0.3576838 -0.3576838 :EIG00021: -0.3151301 -0.1766793 0.1964919 0.2980767 0.3115345 :EIG00026: 0.3115345 0.3517117 0.3780101 0.3780101 0.4541564 :EIG00031: 0.4580786 0.4969380 0.5174019 0.5174019 0.5408596 :EIG00036: 0.6200459 0.7191169 0.7257295 0.7257295 0.7897276 :EIG00041: 0.8522765 0.8795688 0.9021230 0.9596410 0.9596410 :EIG00046: 0.9784794 1.1288186 1.1332454 1.1332454 1.1677411 :EIG00051: 1.1896121 1.1952713 1.1960521 1.1960521 1.2329128 :EIG00056: 1.2329128 1.2871124 1.4078483 1.4078483 1.4771072 :EIG00061: 1.5350651 1.5642273 1.5782715 1.5904642 1.5904642 :EIG00066: 1.6493108 1.8968845 1.9006471 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303274 0.344868 2.00000000 :BAN00027: 27 0.318590 0.361743 2.00000000 :BAN00028: 28 0.334892 0.394122 2.00000000 :BAN00029: 29 0.367723 0.420021 2.00000000 :BAN00030: 30 0.402404 0.457308 2.00000000 :BAN00031: 31 0.411733 0.497033 2.00000000 :BAN00032: 32 0.425783 0.502793 2.00000000 :BAN00033: 33 0.449638 0.531367 1.94069963 :BAN00034: 34 0.462205 0.532115 1.86453553 :BAN00035: 35 0.479108 0.605999 0.12703405 :BAN00036: 36 0.486040 0.632975 0.06773079 :BAN00037: 37 0.561163 0.719117 0.00000000 :BAN00038: 38 0.568503 0.725730 0.00000000 :BAN00039: 39 0.688566 0.842972 0.00000000 :BAN00040: 40 0.754885 0.907397 0.00000000 :BAN00041: 41 0.839354 0.960807 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60050 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1986 0.3780 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.221979 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1773 0.0268 2.1247 4.3083 0.0000 1.2790 1.2635 1.1806 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3152 6.1010 0.4391 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.040866 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803221 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5722 0.3161 0.0572 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308138 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432400290 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2163298255 = 26.1857686725 sum_i Sigma_oo(i)*n(i)/2= 81.9936898685 *n/2= 81.9942424851 :EORB -0.702340268206 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325868109 Ry :2S 001: 2S -431.308654250 Ry :2PP001: 2P* -406.201288687 Ry :2P 001: 2P -378.143367835 Ry :3S 001: 3S -90.233042250 Ry :3PP001: 3P* -79.700188524 Ry :3P 001: 3P -74.276760288 Ry :3DD001: 3D* -55.807364863 Ry :3D 001: 3D -54.651357645 Ry :4S 001: 4S -16.878320496 Ry :4PP001: 4P* -13.050229150 Ry :4P 001: 4P -11.920073931 Ry :4DD001: 4D* -5.670335397 Ry :4D 001: 4D -5.478269066 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280485163 Ry :2S 002: 2S -59.205157317 Ry :2PP002: 2P* -50.907317668 Ry :2P 002: 2P -49.989899383 Ry :3S 002: 3S -5.874040624 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.375 0.000 0.000 -455.375 :1S 003: 1S -860.107114888 Ry :2S 003: 2S -108.239782375 Ry :2PP003: 2P* -96.596310813 Ry :2P 003: 2P -93.909029324 Ry :3S 003: 3S -12.996979848 Ry :3PP003: 3P* -9.085951760 Ry :3P 003: 3P -8.716910779 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895481 0.000000 485343.551373 485746.446854 :RTO002: 2 6.070284 0.000000 15302.944367 15309.014652 :RTO003: 3 40.992656 0.000000 36570.162105 36611.154761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2478508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003552 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002869 :DIS : CHARGE DISTANCE ( 0.0010102 for atom 2 spin 1) 0.0005899 :BIG check (qbig,qrms,qtot) 0.337D-03 0.483D-03 0.590D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0000860 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002375 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 10.5388 Expected 0.9561 Next 0.0789 All 11.6693 :INFO : Bounds 0.496D-01 0.200D+00 0.127D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.472 RED 10.539 PRED 0.956 NEXT 0.079 :INFO : DMIXM and Projections 0.496D-01 0.789D-01 :DIRP : |BROYD|= 0.500D-04 |PRATT|= 0.100D-03 ANGLE= 49.1 DEGREES :DIRB : |BROYD|= 0.252D-03 |PRATT|= 0.547D-03 ANGLE= 60.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697914 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346302 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027284 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986927 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.840 0.000 0.000 122.840 partial forces TOTAL FORCE 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 0.000 122.840 partial forces TOTAL FORCE WITH 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 122.840000000 partial forces ------- Ba122.scf0 -------- --------- :ITE921:921. 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 = 0.17817E+00 :EFG001: EFG = -8.23786 *10**21 V / m**2 V20 TOT/SRF= -7.13420 -0.04162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11893 0.00000 0.00000 4.11893 0.00000 0.00000 0.00000 4.11893 0.00000 0.00000 4.11893 0.00000 0.00000 0.00000 -8.23786 0.00000 0.00000 -8.23786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.03719 *10**21 V / m**2 V20 TOT/SRF= 0.89823 -0.03034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51859 0.00000 0.00000 -0.51859 0.00000 0.00000 0.00000 -0.51859 0.00000 0.00000 -0.51859 0.00000 0.00000 0.00000 1.03719 0.00000 0.00000 1.03719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.31863 *10**21 V / m**2 V20 TOT/SRF= -0.27594 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15932 0.00000 0.00000 0.15932 0.00000 0.00000 0.00000 0.15932 0.00000 0.00000 0.15932 0.00000 0.00000 0.00000 -0.31863 0.00000 0.00000 -0.31863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.053 0.000 0.000 578.053 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116369E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116369E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045401E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859131E-03 :DEN : DENSITY INTEGRALS = -12241.308408 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77958 -0.77958 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51965 -0.77958 -0.74007 v5,v5c,v5x -1.51965 -0.77958 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07959 -0.76241 v5,v5c,v5x -1.84200 -1.07959 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848759 -3.3848759 -3.3798727 -3.3798727 -3.3766554 :EIG00006: -3.3755735 -2.0032872 -2.0032750 -2.0032750 -2.0032650 :EIG00011: -2.0032650 -2.0032245 -2.0023941 -2.0023367 -2.0022672 :EIG00016: -2.0021893 -1.4607541 -0.4017320 -0.3576921 -0.3576921 :EIG00021: -0.3151268 -0.1766779 0.1964937 0.2980843 0.3115418 :EIG00026: 0.3115418 0.3517232 0.3780156 0.3780156 0.4541621 :EIG00031: 0.4580872 0.4969503 0.5174097 0.5174097 0.5408715 :EIG00036: 0.6200394 0.7191188 0.7257322 0.7257322 0.7897283 :EIG00041: 0.8522738 0.8795717 0.9021292 0.9596391 0.9596391 :EIG00046: 0.9784720 1.1288193 1.1332380 1.1332380 1.1677332 :EIG00051: 1.1896076 1.1952638 1.1960464 1.1960464 1.2329138 :EIG00056: 1.2329138 1.2871101 1.4078473 1.4078473 1.4771089 :EIG00061: 1.5350644 1.5642269 1.5782759 1.5904616 1.5904616 :EIG00066: 1.6493076 1.8968858 1.9006497 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303281 0.344870 2.00000000 :BAN00027: 27 0.318597 0.361749 2.00000000 :BAN00028: 28 0.334900 0.394131 2.00000000 :BAN00029: 29 0.367729 0.420032 2.00000000 :BAN00030: 30 0.402412 0.457317 2.00000000 :BAN00031: 31 0.411742 0.497045 2.00000000 :BAN00032: 32 0.425791 0.502794 2.00000000 :BAN00033: 33 0.449649 0.531374 1.94068830 :BAN00034: 34 0.462214 0.532122 1.86453878 :BAN00035: 35 0.479118 0.606000 0.12703729 :BAN00036: 36 0.486048 0.632976 0.06773563 :BAN00037: 37 0.561173 0.719119 0.00000000 :BAN00038: 38 0.568513 0.725732 0.00000000 :BAN00039: 39 0.688561 0.842973 0.00000000 :BAN00040: 40 0.754882 0.907393 0.00000000 :BAN00041: 41 0.839350 0.960804 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60050 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1986 0.3781 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.222046 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1773 0.0268 2.1247 4.3083 0.0000 1.2789 1.2634 1.1806 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3152 6.1009 0.4391 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.040441 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803241 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5723 0.3161 0.0572 0.4207 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.308213 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432137120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2163298255 = 26.1857686725 sum_i Sigma_oo(i)*n(i)/2= 81.9936898685 *n/2= 81.9942424851 :EORB -0.702340268206 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325877129 Ry :2S 001: 2S -431.308663390 Ry :2PP001: 2P* -406.201297800 Ry :2P 001: 2P -378.143376958 Ry :3S 001: 3S -90.233051573 Ry :3PP001: 3P* -79.700197839 Ry :3P 001: 3P -74.276769609 Ry :3DD001: 3D* -55.807374165 Ry :3D 001: 3D -54.651366950 Ry :4S 001: 4S -16.878329667 Ry :4PP001: 4P* -13.050238300 Ry :4P 001: 4P -11.920083058 Ry :4DD001: 4D* -5.670344454 Ry :4D 001: 4D -5.478278113 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280476467 Ry :2S 002: 2S -59.205147386 Ry :2PP002: 2P* -50.907307904 Ry :2P 002: 2P -49.989889603 Ry :3S 002: 3S -5.874029082 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.282 0.000 0.000 -455.282 :1S 003: 1S -860.107115340 Ry :2S 003: 2S -108.239782710 Ry :2PP003: 2P* -96.596311172 Ry :2P 003: 2P -93.909029680 Ry :3S 003: 3S -12.996979846 Ry :3PP003: 3P* -9.085951756 Ry :3P 003: 3P -8.716910768 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.896097 0.000000 485343.551381 485746.447477 :RTO002: 2 6.070228 0.000000 15302.944403 15309.014631 :RTO003: 3 40.992663 0.000000 36570.161930 36611.154593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479583 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359819 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697914 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346302 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027284 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003333 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009431 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002659 :DIS : CHARGE DISTANCE ( 0.0009431 for atom 2 spin 1) 0.0005503 :BIG check (qbig,qrms,qtot) 0.314D-03 0.451D-03 0.550D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66623 DISTAN 0.0000820 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002234 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 0.9473 Expected 0.0789 Next 0.0728 All 0.9410 :INFO : Bounds 0.527D-01 0.200D+00 0.137D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.431 RED 0.947 PRED 0.079 NEXT 0.073 :INFO : DMIXM and Projections 0.527D-01 0.728D-01 :DIRP : |BROYD|= 0.743D-04 |PRATT|= 0.101D-03 ANGLE= 99.2 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.547D-03 ANGLE= 76.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346285 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027263 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986907 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.771 0.000 0.000 122.771 partial forces TOTAL FORCE 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 0.000 122.771 partial forces TOTAL FORCE WITH 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 122.771000000 partial forces ------- Ba122.scf0 -------- --------- :ITE922:922. 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 = 0.17817E+00 :EFG001: EFG = -8.23845 *10**21 V / m**2 V20 TOT/SRF= -7.13471 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11923 0.00000 0.00000 4.11923 0.00000 0.00000 0.00000 4.11923 0.00000 0.00000 4.11923 0.00000 0.00000 0.00000 -8.23845 0.00000 0.00000 -8.23845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.03554 *10**21 V / m**2 V20 TOT/SRF= 0.89680 -0.03034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51777 0.00000 0.00000 -0.51777 0.00000 0.00000 0.00000 -0.51777 0.00000 0.00000 -0.51777 0.00000 0.00000 0.00000 1.03554 0.00000 0.00000 1.03554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.31737 *10**21 V / m**2 V20 TOT/SRF= -0.27485 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15869 0.00000 0.00000 0.15869 0.00000 0.00000 0.00000 0.15869 0.00000 0.00000 0.15869 0.00000 0.00000 0.00000 -0.31737 0.00000 0.00000 -0.31737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.240 0.000 0.000 578.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116322E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044888E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859162E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859162E-03 :DEN : DENSITY INTEGRALS = -12241.308350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51965 -0.77957 -0.74007 v5,v5c,v5x -1.51965 -0.77957 -0.74007 :VZERY:v0,v0c,v0x -1.84200 -1.07958 -0.76242 v5,v5c,v5x -1.84200 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848827 -3.3848827 -3.3798795 -3.3798795 -3.3766609 :EIG00006: -3.3755790 -2.0032897 -2.0032775 -2.0032775 -2.0032675 :EIG00011: -2.0032675 -2.0032270 -2.0023966 -2.0023392 -2.0022697 :EIG00016: -2.0021918 -1.4607475 -0.4017279 -0.3576854 -0.3576854 :EIG00021: -0.3151300 -0.1766797 0.1964930 0.2980800 0.3115371 :EIG00026: 0.3115371 0.3517161 0.3780115 0.3780115 0.4541592 :EIG00031: 0.4580823 0.4969436 0.5174050 0.5174050 0.5408643 :EIG00036: 0.6200445 0.7191178 0.7257302 0.7257302 0.7897275 :EIG00041: 0.8522759 0.8795699 0.9021255 0.9596406 0.9596406 :EIG00046: 0.9784778 1.1288183 1.1332443 1.1332443 1.1677397 :EIG00051: 1.1896120 1.1952702 1.1960513 1.1960513 1.2329128 :EIG00056: 1.2329128 1.2871124 1.4078487 1.4078487 1.4771075 :EIG00061: 1.5350657 1.5642266 1.5782722 1.5904643 1.5904643 :EIG00066: 1.6493109 1.8968846 1.9006487 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303277 0.344868 2.00000000 :BAN00027: 27 0.318592 0.361745 2.00000000 :BAN00028: 28 0.334895 0.394126 2.00000000 :BAN00029: 29 0.367725 0.420025 2.00000000 :BAN00030: 30 0.402407 0.457312 2.00000000 :BAN00031: 31 0.411737 0.497038 2.00000000 :BAN00032: 32 0.425787 0.502794 2.00000000 :BAN00033: 33 0.449643 0.531370 1.94069565 :BAN00034: 34 0.462209 0.532118 1.86453660 :BAN00035: 35 0.479112 0.606000 0.12703497 :BAN00036: 36 0.486044 0.632976 0.06773278 :BAN00037: 37 0.561167 0.719118 0.00000000 :BAN00038: 38 0.568507 0.725730 0.00000000 :BAN00039: 39 0.688565 0.842973 0.00000000 :BAN00040: 40 0.754884 0.907397 0.00000000 :BAN00041: 41 0.839353 0.960806 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60050 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1986 0.3781 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.221970 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036914 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1773 0.0268 2.1247 4.3083 0.0000 1.2790 1.2635 1.1806 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3152 6.1010 0.4391 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.040794 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803235 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5722 0.3161 0.0572 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308074 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432331683 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2163298255 = 26.1857686725 sum_i Sigma_oo(i)*n(i)/2= 81.9936898685 *n/2= 81.9942424851 :EORB -0.702340268206 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325869366 Ry :2S 001: 2S -431.308655306 Ry :2PP001: 2P* -406.201289788 Ry :2P 001: 2P -378.143368921 Ry :3S 001: 3S -90.233042949 Ry :3PP001: 3P* -79.700189239 Ry :3P 001: 3P -74.276760991 Ry :3DD001: 3D* -55.807365607 Ry :3D 001: 3D -54.651358384 Ry :4S 001: 4S -16.878321174 Ry :4PP001: 4P* -13.050229842 Ry :4P 001: 4P -11.920074636 Ry :4DD001: 4D* -5.670336148 Ry :4D 001: 4D -5.478269823 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280484044 Ry :2S 002: 2S -59.205154780 Ry :2PP002: 2P* -50.907315355 Ry :2P 002: 2P -49.989897049 Ry :3S 002: 3S -5.874035443 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.384 0.000 0.000 -455.384 :1S 003: 1S -860.107117730 Ry :2S 003: 2S -108.239784802 Ry :2PP003: 2P* -96.596313282 Ry :2P 003: 2P -93.909031787 Ry :3S 003: 3S -12.996982388 Ry :3PP003: 3P* -9.085954293 Ry :3P 003: 3P -8.716913313 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895538 0.000000 485343.551406 485746.446944 :RTO002: 2 6.070258 0.000000 15302.944397 15309.014655 :RTO003: 3 40.992710 0.000000 36570.162565 36611.155275 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2478949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360280 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346285 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027263 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009758 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002701 :DIS : CHARGE DISTANCE ( 0.0009758 for atom 2 spin 1) 0.0005683 :BIG check (qbig,qrms,qtot) 0.325D-03 0.466D-03 0.568D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66625 DISTAN 0.0000840 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002284 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 1.0230 Expected 0.0728 Next 0.0571 All 1.0225 :INFO : Bounds 0.516D-01 0.200D+00 0.175D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.391 RED 1.023 PRED 0.073 NEXT 0.057 :INFO : DMIXM and Projections 0.516D-01 0.571D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.998D-04 ANGLE= 121.5 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.547D-03 ANGLE= 107.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027273 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986917 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.856 0.000 0.000 122.856 partial forces TOTAL FORCE 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 0.000 122.856 partial forces TOTAL FORCE WITH 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 122.856000000 partial forces ------- Ba122.scf0 -------- --------- :ITE923:923. 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 = 0.17818E+00 :EFG001: EFG = -8.23785 *10**21 V / m**2 V20 TOT/SRF= -7.13419 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11893 0.00000 0.00000 4.11893 0.00000 0.00000 0.00000 4.11893 0.00000 0.00000 4.11893 0.00000 0.00000 0.00000 -8.23785 0.00000 0.00000 -8.23785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51023E+00 :EFG002: EFG = 1.03370 *10**21 V / m**2 V20 TOT/SRF= 0.89521 -0.03037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51685 0.00000 0.00000 -0.51685 0.00000 0.00000 0.00000 -0.51685 0.00000 0.00000 -0.51685 0.00000 0.00000 0.00000 1.03370 0.00000 0.00000 1.03370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.31506 *10**21 V / m**2 V20 TOT/SRF= -0.27285 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15753 0.00000 0.00000 0.15753 0.00000 0.00000 0.00000 0.15753 0.00000 0.00000 0.15753 0.00000 0.00000 0.00000 -0.31506 0.00000 0.00000 -0.31506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.548 0.000 0.000 578.548 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116266E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044273E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859018E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859018E-03 :DEN : DENSITY INTEGRALS = -12241.308834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77956 -0.77956 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51964 -0.77956 -0.74008 v5,v5c,v5x -1.51964 -0.77956 -0.74008 :VZERY:v0,v0c,v0x -1.84200 -1.07958 -0.76242 v5,v5c,v5x -1.84200 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848882 -3.3848882 -3.3798850 -3.3798850 -3.3766665 :EIG00006: -3.3755846 -2.0032915 -2.0032797 -2.0032797 -2.0032697 :EIG00011: -2.0032697 -2.0032289 -2.0023985 -2.0023414 -2.0022716 :EIG00016: -2.0021940 -1.4607354 -0.4017202 -0.3576731 -0.3576731 :EIG00021: -0.3151355 -0.1766825 0.1964917 0.2980737 0.3115310 :EIG00026: 0.3115310 0.3517075 0.3780058 0.3780058 0.4541567 :EIG00031: 0.4580769 0.4969364 0.5173993 0.5173993 0.5408576 :EIG00036: 0.6200544 0.7191169 0.7257294 0.7257294 0.7897261 :EIG00041: 0.8522806 0.8795677 0.9021200 0.9596437 0.9596437 :EIG00046: 0.9784889 1.1288172 1.1332559 1.1332559 1.1677515 :EIG00051: 1.1896195 1.1952815 1.1960600 1.1960600 1.2329117 :EIG00056: 1.2329117 1.2871169 1.4078506 1.4078506 1.4771050 :EIG00061: 1.5350678 1.5642265 1.5782675 1.5904692 1.5904692 :EIG00066: 1.6493170 1.8968822 1.9006457 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303271 0.344865 2.00000000 :BAN00027: 27 0.318586 0.361740 2.00000000 :BAN00028: 28 0.334888 0.394118 2.00000000 :BAN00029: 29 0.367719 0.420017 2.00000000 :BAN00030: 30 0.402400 0.457306 2.00000000 :BAN00031: 31 0.411729 0.497031 2.00000000 :BAN00032: 32 0.425782 0.502795 2.00000000 :BAN00033: 33 0.449636 0.531363 1.94070596 :BAN00034: 34 0.462203 0.532111 1.86453442 :BAN00035: 35 0.479106 0.606002 0.12703045 :BAN00036: 36 0.486038 0.632977 0.06772917 :BAN00037: 37 0.561161 0.719117 0.00000000 :BAN00038: 38 0.568501 0.725729 0.00000000 :BAN00039: 39 0.688573 0.842973 0.00000000 :BAN00040: 40 0.754890 0.907405 0.00000000 :BAN00041: 41 0.839360 0.960810 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60049 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1985 0.3780 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.221787 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1773 0.0268 2.1247 4.3084 0.0000 1.2790 1.2635 1.1806 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: 0.0893 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3152 6.1010 0.4391 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.040486 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803227 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5722 0.3161 0.0572 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.307975 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432500029 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2163298255 = 26.1857686725 sum_i Sigma_oo(i)*n(i)/2= 81.9936898685 *n/2= 81.9942424851 :EORB -0.702340268206 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325856994 Ry :2S 001: 2S -431.308642381 Ry :2PP001: 2P* -406.201276982 Ry :2P 001: 2P -378.143356075 Ry :3S 001: 3S -90.233029092 Ry :3PP001: 3P* -79.700175426 Ry :3P 001: 3P -74.276747141 Ry :3DD001: 3D* -55.807351867 Ry :3D 001: 3D -54.651344630 Ry :4S 001: 4S -16.878307148 Ry :4PP001: 4P* -13.050215849 Ry :4P 001: 4P -11.920060673 Ry :4DD001: 4D* -5.670322294 Ry :4D 001: 4D -5.478255983 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280477295 Ry :2S 002: 2S -59.205151108 Ry :2PP002: 2P* -50.907311195 Ry :2P 002: 2P -49.989892936 Ry :3S 002: 3S -5.874040493 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.561 0.000 0.000 -455.561 :1S 003: 1S -860.107119063 Ry :2S 003: 2S -108.239786024 Ry :2PP003: 2P* -96.596314491 Ry :2P 003: 2P -93.909032998 Ry :3S 003: 3S -12.996984431 Ry :3PP003: 3P* -9.085956341 Ry :3P 003: 3P -8.716915376 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.894757 0.000000 485343.551508 485746.446266 :RTO002: 2 6.070341 0.000000 15302.944171 15309.014512 :RTO003: 3 40.992770 0.000000 36570.163319 36611.156089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2478214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360857 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027273 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003770 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010201 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002780 :DIS : CHARGE DISTANCE ( 0.0010201 for atom 2 spin 1) 0.0005946 :BIG check (qbig,qrms,qtot) 0.340D-03 0.488D-03 0.595D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0000891 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002362 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 1.0481 Expected 0.0571 Next 0.0375 All 1.0350 :INFO : Bounds 0.498D-01 0.200D+00 0.267D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 4.347 RED 1.048 PRED 0.057 NEXT 0.037 :INFO : DMIXM and Projections 0.498D-01 0.375D-01 :DIRP : |BROYD|= 0.179D-03 |PRATT|= 0.101D-03 ANGLE= 122.9 DEGREES :DIRB : |BROYD|= 0.399D-03 |PRATT|= 0.547D-03 ANGLE= 110.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346107 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027295 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986930 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.987 0.000 0.000 122.987 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 0.000 122.987 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 122.987000000 partial forces ------- Ba122.scf0 -------- --------- :ITE924:924. 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 = 0.17820E+00 :EFG001: EFG = -8.23666 *10**21 V / m**2 V20 TOT/SRF= -7.13316 -0.04159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11833 0.00000 0.00000 4.11833 0.00000 0.00000 0.00000 4.11833 0.00000 0.00000 4.11833 0.00000 0.00000 0.00000 -8.23666 0.00000 0.00000 -8.23666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51021E+00 :EFG002: EFG = 1.03086 *10**21 V / m**2 V20 TOT/SRF= 0.89275 -0.03041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51543 0.00000 0.00000 -0.51543 0.00000 0.00000 0.00000 -0.51543 0.00000 0.00000 -0.51543 0.00000 0.00000 0.00000 1.03086 0.00000 0.00000 1.03086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.31116 *10**21 V / m**2 V20 TOT/SRF= -0.26947 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15558 0.00000 0.00000 0.15558 0.00000 0.00000 0.00000 0.15558 0.00000 0.00000 0.15558 0.00000 0.00000 0.00000 -0.31116 0.00000 0.00000 -0.31116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.003 0.000 0.000 579.003 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116194E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116194E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043241E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858767E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858767E-03 :DEN : DENSITY INTEGRALS = -12241.309543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77953 -0.77953 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51962 -0.77953 -0.74008 v5,v5c,v5x -1.51962 -0.77953 -0.74008 :VZERY:v0,v0c,v0x -1.84200 -1.07958 -0.76242 v5,v5c,v5x -1.84200 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848965 -3.3848965 -3.3798932 -3.3798932 -3.3766759 :EIG00006: -3.3755940 -2.0032938 -2.0032827 -2.0032827 -2.0032727 :EIG00011: -2.0032727 -2.0032312 -2.0024009 -2.0023443 -2.0022740 :EIG00016: -2.0021970 -1.4607174 -0.4017086 -0.3576546 -0.3576546 :EIG00021: -0.3151437 -0.1766865 0.1964895 0.2980643 0.3115214 :EIG00026: 0.3115214 0.3516946 0.3779970 0.3779970 0.4541526 :EIG00031: 0.4580682 0.4969255 0.5173905 0.5173905 0.5408476 :EIG00036: 0.6200695 0.7191156 0.7257280 0.7257280 0.7897242 :EIG00041: 0.8522875 0.8795643 0.9021119 0.9596482 0.9596482 :EIG00046: 0.9785055 1.1288155 1.1332730 1.1332730 1.1677691 :EIG00051: 1.1896306 1.1952984 1.1960728 1.1960728 1.2329101 :EIG00056: 1.2329101 1.2871237 1.4078533 1.4078533 1.4771011 :EIG00061: 1.5350708 1.5642263 1.5782607 1.5904764 1.5904764 :EIG00066: 1.6493262 1.8968787 1.9006410 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303261 0.344861 2.00000000 :BAN00027: 27 0.318577 0.361733 2.00000000 :BAN00028: 28 0.334878 0.394107 2.00000000 :BAN00029: 29 0.367711 0.420006 2.00000000 :BAN00030: 30 0.402390 0.457297 2.00000000 :BAN00031: 31 0.411716 0.497020 2.00000000 :BAN00032: 32 0.425776 0.502796 2.00000000 :BAN00033: 33 0.449627 0.531354 1.94072182 :BAN00034: 34 0.462193 0.532102 1.86453230 :BAN00035: 35 0.479095 0.606005 0.12702323 :BAN00036: 36 0.486030 0.632978 0.06772265 :BAN00037: 37 0.561153 0.719116 0.00000000 :BAN00038: 38 0.568492 0.725728 0.00000000 :BAN00039: 39 0.688584 0.842973 0.00000000 :BAN00040: 40 0.754898 0.907417 0.00000000 :BAN00041: 41 0.839370 0.960816 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00821 :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 = 0.60049 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1985 0.3780 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.221533 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037062 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1774 0.0268 2.1247 4.3084 0.0000 1.2790 1.2635 1.1806 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3152 6.1011 0.4391 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.039672 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803215 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2323 0.0177 -0.3573 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5722 0.3161 0.0572 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.307836 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432753457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2163298255 = 26.1857686725 sum_i Sigma_oo(i)*n(i)/2= 81.9936898685 *n/2= 81.9942424851 :EORB -0.702340268206 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325839437 Ry :2S 001: 2S -431.308623856 Ry :2PP001: 2P* -406.201258665 Ry :2P 001: 2P -378.143337688 Ry :3S 001: 3S -90.233008920 Ry :3PP001: 3P* -79.700155330 Ry :3P 001: 3P -74.276726979 Ry :3DD001: 3D* -55.807331903 Ry :3D 001: 3D -54.651324641 Ry :4S 001: 4S -16.878286487 Ry :4PP001: 4P* -13.050195231 Ry :4P 001: 4P -11.920040088 Ry :4DD001: 4D* -5.670301853 Ry :4D 001: 4D -5.478235559 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280467441 Ry :2S 002: 2S -59.205145862 Ry :2PP002: 2P* -50.907305223 Ry :2P 002: 2P -49.989887032 Ry :3S 002: 3S -5.874048391 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.826 0.000 0.000 -455.826 :1S 003: 1S -860.107120658 Ry :2S 003: 2S -108.239787419 Ry :2PP003: 2P* -96.596315870 Ry :2P 003: 2P -93.909034379 Ry :3S 003: 3S -12.996987077 Ry :3PP003: 3P* -9.085958995 Ry :3P 003: 3P -8.716918055 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893591 0.000000 485343.551719 485746.445310 :RTO002: 2 6.070470 0.000000 15302.943828 15309.014298 :RTO003: 3 40.992853 0.000000 36570.164556 36611.157409 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2477071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0692948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0361759 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346107 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027295 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010903 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002918 :DIS : CHARGE DISTANCE ( 0.0010903 for atom 2 spin 1) 0.0006365 :BIG check (qbig,qrms,qtot) 0.363D-03 0.522D-03 0.636D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66627 DISTAN 0.0000978 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002493 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 1.0763 Expected 0.0375 Next 0.0286 All 1.0567 :INFO : Bounds 0.472D-01 0.200D+00 0.350D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.297 RED 1.076 PRED 0.037 NEXT 0.029 :INFO : DMIXM and Projections 0.472D-01 0.286D-01 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.104D-03 ANGLE= 122.6 DEGREES :DIRB : |BROYD|= 0.278D-03 |PRATT|= 0.546D-03 ANGLE= 122.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346041 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027327 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986951 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.177 0.000 0.000 123.177 partial forces TOTAL FORCE 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 0.000 123.177 partial forces TOTAL FORCE WITH 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 123.177000000 partial forces ------- Ba122.scf0 -------- --------- :ITE925:925. 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 = 0.17820E+00 :EFG001: EFG = -8.23533 *10**21 V / m**2 V20 TOT/SRF= -7.13201 -0.04158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11767 0.00000 0.00000 4.11767 0.00000 0.00000 0.00000 4.11767 0.00000 0.00000 4.11767 0.00000 0.00000 0.00000 -8.23533 0.00000 0.00000 -8.23533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51020E+00 :EFG002: EFG = 1.02986 *10**21 V / m**2 V20 TOT/SRF= 0.89188 -0.03043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51493 0.00000 0.00000 -0.51493 0.00000 0.00000 0.00000 -0.51493 0.00000 0.00000 -0.51493 0.00000 0.00000 0.00000 1.02986 0.00000 0.00000 1.02986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.30877 *10**21 V / m**2 V20 TOT/SRF= -0.26740 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15438 0.00000 0.00000 0.15438 0.00000 0.00000 0.00000 0.15438 0.00000 0.00000 0.15438 0.00000 0.00000 0.00000 -0.30877 0.00000 0.00000 -0.30877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.106 0.000 0.000 579.106 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116223E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116223E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042617E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858587E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858587E-03 :DEN : DENSITY INTEGRALS = -12241.309560 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77953 -0.77953 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51961 -0.77953 -0.74009 v5,v5c,v5x -1.51961 -0.77953 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07958 -0.76242 v5,v5c,v5x -1.84200 -1.07958 -0.76242 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849009 -3.3849009 -3.3798977 -3.3798977 -3.3766842 :EIG00006: -3.3756023 -2.0032929 -2.0032822 -2.0032822 -2.0032722 :EIG00011: -2.0032722 -2.0032303 -2.0024000 -2.0023440 -2.0022731 :EIG00016: -2.0021966 -1.4607126 -0.4017053 -0.3576496 -0.3576496 :EIG00021: -0.3151459 -0.1766874 0.1964881 0.2980607 0.3115168 :EIG00026: 0.3115168 0.3516895 0.3779936 0.3779936 0.4541488 :EIG00031: 0.4580625 0.4969208 0.5173855 0.5173855 0.5408432 :EIG00036: 0.6200746 0.7191152 0.7257267 0.7257267 0.7897239 :EIG00041: 0.8522892 0.8795622 0.9021089 0.9596494 0.9596494 :EIG00046: 0.9785103 1.1288147 1.1332774 1.1332774 1.1677739 :EIG00051: 1.1896331 1.1953029 1.1960759 1.1960759 1.2329097 :EIG00056: 1.2329097 1.2871257 1.4078535 1.4078535 1.4770996 :EIG00061: 1.5350717 1.5642263 1.5782584 1.5904778 1.5904778 :EIG00066: 1.6493289 1.8968777 1.9006391 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303257 0.344859 2.00000000 :BAN00027: 27 0.318573 0.361731 2.00000000 :BAN00028: 28 0.334873 0.394101 2.00000000 :BAN00029: 29 0.367707 0.420000 2.00000000 :BAN00030: 30 0.402385 0.457291 2.00000000 :BAN00031: 31 0.411710 0.497015 2.00000000 :BAN00032: 32 0.425772 0.502796 2.00000000 :BAN00033: 33 0.449621 0.531349 1.94072896 :BAN00034: 34 0.462187 0.532097 1.86453568 :BAN00035: 35 0.479088 0.606005 0.12701943 :BAN00036: 36 0.486025 0.632978 0.06771593 :BAN00037: 37 0.561148 0.719115 0.00000000 :BAN00038: 38 0.568487 0.725727 0.00000000 :BAN00039: 39 0.688587 0.842972 0.00000000 :BAN00040: 40 0.754900 0.907420 0.00000000 :BAN00041: 41 0.839373 0.960817 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00820 :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 = 0.60048 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1985 0.3780 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.221531 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1775 0.0268 2.1247 4.3084 0.0000 1.2790 1.2635 1.1806 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.1011 0.4391 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.038253 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803204 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2323 0.0177 -0.3573 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5722 0.3160 0.0572 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.307800 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432877615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2163298255 = 26.1857686725 sum_i Sigma_oo(i)*n(i)/2= 81.9936898685 *n/2= 81.9942424851 :EORB -0.702340268206 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325837271 Ry :2S 001: 2S -431.308621018 Ry :2PP001: 2P* -406.201255969 Ry :2P 001: 2P -378.143334943 Ry :3S 001: 3S -90.233004906 Ry :3PP001: 3P* -79.700151372 Ry :3P 001: 3P -74.276722967 Ry :3DD001: 3D* -55.807328041 Ry :3D 001: 3D -54.651320759 Ry :4S 001: 4S -16.878281661 Ry :4PP001: 4P* -13.050190398 Ry :4P 001: 4P -11.920035237 Ry :4DD001: 4D* -5.670296985 Ry :4D 001: 4D -5.478230687 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280469902 Ry :2S 002: 2S -59.205149151 Ry :2PP002: 2P* -50.907308404 Ry :2P 002: 2P -49.989890224 Ry :3S 002: 3S -5.874053990 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.895 0.000 0.000 -455.895 :1S 003: 1S -860.107119820 Ry :2S 003: 2S -108.239786422 Ry :2PP003: 2P* -96.596314883 Ry :2P 003: 2P -93.909033391 Ry :3S 003: 3S -12.996986426 Ry :3PP003: 3P* -9.085958349 Ry :3P 003: 3P -8.716917418 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.893243 0.000000 485343.551943 485746.445186 :RTO002: 2 6.070520 0.000000 15302.943756 15309.014276 :RTO003: 3 40.992850 0.000000 36570.165210 36611.158060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2476454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0692795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0362260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346041 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004321 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003058 :DIS : CHARGE DISTANCE ( 0.0011294 for atom 2 spin 1) 0.0006605 :BIG check (qbig,qrms,qtot) 0.376D-03 0.541D-03 0.660D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66627 DISTAN 0.0001024 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002590 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 1.0432 Expected 0.0286 Next 0.0205 All 1.0394 :INFO : Bounds 0.454D-01 0.200D+00 0.489D+01 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 4.247 RED 1.043 PRED 0.029 NEXT 0.020 :INFO : DMIXM and Projections 0.454D-01 0.205D-01 :DIRP : |BROYD|= 0.230D-03 |PRATT|= 0.104D-03 ANGLE= 124.9 DEGREES :DIRB : |BROYD|= 0.565D-03 |PRATT|= 0.546D-03 ANGLE= 123.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986962 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.211 0.000 0.000 123.211 partial forces TOTAL FORCE 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 0.000 123.211 partial forces TOTAL FORCE WITH 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 123.211000000 partial forces ------- Ba122.scf0 -------- --------- :ITE926:926. 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 = 0.17821E+00 :EFG001: EFG = -8.23257 *10**21 V / m**2 V20 TOT/SRF= -7.12962 -0.04158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11629 0.00000 0.00000 4.11629 0.00000 0.00000 0.00000 4.11629 0.00000 0.00000 4.11629 0.00000 0.00000 0.00000 -8.23257 0.00000 0.00000 -8.23257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51019E+00 :EFG002: EFG = 1.02814 *10**21 V / m**2 V20 TOT/SRF= 0.89039 -0.03047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51407 0.00000 0.00000 -0.51407 0.00000 0.00000 0.00000 -0.51407 0.00000 0.00000 -0.51407 0.00000 0.00000 0.00000 1.02814 0.00000 0.00000 1.02814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.30409 *10**21 V / m**2 V20 TOT/SRF= -0.26335 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15204 0.00000 0.00000 0.15204 0.00000 0.00000 0.00000 0.15204 0.00000 0.00000 0.15204 0.00000 0.00000 0.00000 -0.30409 0.00000 0.00000 -0.30409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.323 0.000 0.000 579.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116298E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041394E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858239E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858239E-03 :DEN : DENSITY INTEGRALS = -12241.309566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77951 -0.77951 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51960 -0.77951 -0.74009 v5,v5c,v5x -1.51960 -0.77951 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07957 -0.76243 v5,v5c,v5x -1.84200 -1.07957 -0.76243 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849105 -3.3849105 -3.3799073 -3.3799073 -3.3767023 :EIG00006: -3.3756204 -2.0032912 -2.0032815 -2.0032815 -2.0032715 :EIG00011: -2.0032715 -2.0032285 -2.0023984 -2.0023433 -2.0022715 :EIG00016: -2.0021960 -1.4607026 -0.4016984 -0.3576391 -0.3576391 :EIG00021: -0.3151504 -0.1766892 0.1964853 0.2980530 0.3115069 :EIG00026: 0.3115069 0.3516788 0.3779863 0.3779863 0.4541404 :EIG00031: 0.4580500 0.4969107 0.5173748 0.5173748 0.5408338 :EIG00036: 0.6200851 0.7191143 0.7257238 0.7257238 0.7897232 :EIG00041: 0.8522927 0.8795578 0.9021027 0.9596519 0.9596519 :EIG00046: 0.9785202 1.1288128 1.1332866 1.1332866 1.1677838 :EIG00051: 1.1896383 1.1953124 1.1960824 1.1960824 1.2329088 :EIG00056: 1.2329088 1.2871299 1.4078538 1.4078538 1.4770964 :EIG00061: 1.5350735 1.5642264 1.5782535 1.5904806 1.5904806 :EIG00066: 1.6493344 1.8968756 1.9006351 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303248 0.344857 2.00000000 :BAN00027: 27 0.318564 0.361725 2.00000000 :BAN00028: 28 0.334864 0.394089 2.00000000 :BAN00029: 29 0.367700 0.419989 2.00000000 :BAN00030: 30 0.402375 0.457278 2.00000000 :BAN00031: 31 0.411698 0.497005 2.00000000 :BAN00032: 32 0.425763 0.502796 2.00000000 :BAN00033: 33 0.449609 0.531338 1.94074403 :BAN00034: 34 0.462175 0.532086 1.86454350 :BAN00035: 35 0.479074 0.606005 0.12701128 :BAN00036: 36 0.486016 0.632977 0.06770119 :BAN00037: 37 0.561137 0.719114 0.00000000 :BAN00038: 38 0.568477 0.725724 0.00000000 :BAN00039: 39 0.688595 0.842971 0.00000000 :BAN00040: 40 0.754905 0.907428 0.00000000 :BAN00041: 41 0.839379 0.960820 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60047 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1985 0.3780 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.221516 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037219 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1776 0.0268 2.1247 4.3084 0.0000 1.2790 1.2635 1.1806 2.4545 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.1012 0.4391 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.035136 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803179 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2323 0.0177 -0.3573 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5722 0.3160 0.0572 0.4206 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.307735 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.433150661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2163298255 = 26.1857686725 sum_i Sigma_oo(i)*n(i)/2= 81.9936898685 *n/2= 81.9942424851 :EORB -0.702340268206 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325832127 Ry :2S 001: 2S -431.308614613 Ry :2PP001: 2P* -406.201249830 Ry :2P 001: 2P -378.143328714 Ry :3S 001: 3S -90.232996309 Ry :3PP001: 3P* -79.700142879 Ry :3P 001: 3P -74.276714375 Ry :3DD001: 3D* -55.807319727 Ry :3D 001: 3D -54.651312409 Ry :4S 001: 4S -16.878271553 Ry :4PP001: 4P* -13.050180278 Ry :4P 001: 4P -11.920025084 Ry :4DD001: 4D* -5.670286801 Ry :4D 001: 4D -5.478220496 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280475986 Ry :2S 002: 2S -59.205156809 Ry :2PP002: 2P* -50.907315855 Ry :2P 002: 2P -49.989897696 Ry :3S 002: 3S -5.874066148 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.042 0.000 0.000 -456.042 :1S 003: 1S -860.107118374 Ry :2S 003: 2S -108.239784664 Ry :2PP003: 2P* -96.596313147 Ry :2P 003: 2P -93.909031652 Ry :3S 003: 3S -12.996985250 Ry :3PP003: 3P* -9.085957184 Ry :3P 003: 3P -8.716916268 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.892518 0.000000 485343.552355 485746.444873 :RTO002: 2 6.070623 0.000000 15302.943619 15309.014242 :RTO003: 3 40.992844 0.000000 36570.166452 36611.159297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2475133 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0692469 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0363331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027391 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012126 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003351 :DIS : CHARGE DISTANCE ( 0.0012126 for atom 2 spin 1) 0.0007114 :BIG check (qbig,qrms,qtot) 0.404D-03 0.581D-03 0.711D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0001121 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002798 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 1.0877 Expected 0.0205 Next 0.0202 All 1.0807 :INFO : Bounds 0.420D-01 0.200D+00 0.494D+01 0.420D-01 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 1.088 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.420D-01 0.202D-01 :DIRP : |BROYD|= 0.169D-04 |PRATT|= 0.104D-03 ANGLE= 63.3 DEGREES :DIRB : |BROYD|= 0.234D-04 |PRATT|= 0.546D-03 ANGLE= 73.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345903 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986987 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.281 0.000 0.000 123.281 partial forces TOTAL FORCE 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 0.000 123.281 partial forces TOTAL FORCE WITH 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 123.281000000 partial forces ------- Ba122.scf0 -------- --------- :ITE927:927. 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 = 0.17821E+00 :EFG001: EFG = -8.23260 *10**21 V / m**2 V20 TOT/SRF= -7.12964 -0.04158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11630 0.00000 0.00000 4.11630 0.00000 0.00000 0.00000 4.11630 0.00000 0.00000 4.11630 0.00000 0.00000 0.00000 -8.23260 0.00000 0.00000 -8.23260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51019E+00 :EFG002: EFG = 1.02853 *10**21 V / m**2 V20 TOT/SRF= 0.89073 -0.03046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51426 0.00000 0.00000 -0.51426 0.00000 0.00000 0.00000 -0.51426 0.00000 0.00000 -0.51426 0.00000 0.00000 0.00000 1.02853 0.00000 0.00000 1.02853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.30448 *10**21 V / m**2 V20 TOT/SRF= -0.26369 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15224 0.00000 0.00000 0.15224 0.00000 0.00000 0.00000 0.15224 0.00000 0.00000 0.15224 0.00000 0.00000 0.00000 -0.30448 0.00000 0.00000 -0.30448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.317 0.000 0.000 579.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116306E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041516E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041516E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858261E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858261E-03 :DEN : DENSITY INTEGRALS = -12241.309576 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77951 -0.77951 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51960 -0.77951 -0.74009 v5,v5c,v5x -1.51960 -0.77951 -0.74009 :VZERY:v0,v0c,v0x -1.84200 -1.07957 -0.76243 v5,v5c,v5x -1.84200 -1.07957 -0.76243 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849101 -3.3849101 -3.3799068 -3.3799068 -3.3767020 :EIG00006: -3.3756200 -2.0032913 -2.0032815 -2.0032815 -2.0032715 :EIG00011: -2.0032715 -2.0032286 -2.0023985 -2.0023433 -2.0022716 :EIG00016: -2.0021960 -1.4607030 -0.4016986 -0.3576394 -0.3576394 :EIG00021: -0.3151503 -0.1766891 0.1964853 0.2980533 0.3115072 :EIG00026: 0.3115072 0.3516792 0.3779865 0.3779865 0.4541406 :EIG00031: 0.4580502 0.4969112 0.5173751 0.5173751 0.5408343 :EIG00036: 0.6200847 0.7191143 0.7257239 0.7257239 0.7897232 :EIG00041: 0.8522927 0.8795578 0.9021029 0.9596519 0.9596519 :EIG00046: 0.9785199 1.1288129 1.1332863 1.1332863 1.1677835 :EIG00051: 1.1896381 1.1953120 1.1960822 1.1960822 1.2329088 :EIG00056: 1.2329088 1.2871297 1.4078538 1.4078538 1.4770965 :EIG00061: 1.5350734 1.5642264 1.5782538 1.5904805 1.5904805 :EIG00066: 1.6493341 1.8968757 1.9006351 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303248 0.344857 2.00000000 :BAN00027: 27 0.318564 0.361726 2.00000000 :BAN00028: 28 0.334864 0.394089 2.00000000 :BAN00029: 29 0.367700 0.419989 2.00000000 :BAN00030: 30 0.402375 0.457278 2.00000000 :BAN00031: 31 0.411698 0.497006 2.00000000 :BAN00032: 32 0.425763 0.502796 2.00000000 :BAN00033: 33 0.449609 0.531338 1.94074347 :BAN00034: 34 0.462175 0.532086 1.86454383 :BAN00035: 35 0.479075 0.606005 0.12701139 :BAN00036: 36 0.486016 0.632977 0.06770130 :BAN00037: 37 0.561138 0.719114 0.00000000 :BAN00038: 38 0.568477 0.725724 0.00000000 :BAN00039: 39 0.688594 0.842971 0.00000000 :BAN00040: 40 0.754905 0.907428 0.00000000 :BAN00041: 41 0.839379 0.960820 0.00000000 Energy to separate low and high energystates: 0.12956 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60047 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071642 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2038 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1985 0.3780 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.221508 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1776 0.0268 2.1247 4.3084 0.0000 1.2790 1.2635 1.1806 2.4545 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2719 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2813 0.3694 0.3152 6.1012 0.4391 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.035114 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2323 0.0177 -0.3573 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5722 0.3160 0.0572 0.4206 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.307755 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.433141506 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2163298255 = 26.1857686725 sum_i Sigma_oo(i)*n(i)/2= 81.9936898685 *n/2= 81.9942424851 :EORB -0.702340268206 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325831930 Ry :2S 001: 2S -431.308614560 Ry :2PP001: 2P* -406.201249747 Ry :2P 001: 2P -378.143328641 Ry :3S 001: 3S -90.232996515 Ry :3PP001: 3P* -79.700143073 Ry :3P 001: 3P -74.276714581 Ry :3DD001: 3D* -55.807319900 Ry :3D 001: 3D -54.651312586 Ry :4S 001: 4S -16.878271919 Ry :4PP001: 4P* -13.050180644 Ry :4P 001: 4P -11.920025453 Ry :4DD001: 4D* -5.670287170 Ry :4D 001: 4D -5.478220865 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280475371 Ry :2S 002: 2S -59.205156213 Ry :2PP002: 2P* -50.907315247 Ry :2P 002: 2P -49.989897089 Ry :3S 002: 3S -5.874065734 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.039 0.000 0.000 -456.039 :1S 003: 1S -860.107118466 Ry :2S 003: 2S -108.239784807 Ry :2PP003: 2P* -96.596313288 Ry :2P 003: 2P -93.909031793 Ry :3S 003: 3S -12.996985282 Ry :3PP003: 3P* -9.085957216 Ry :3P 003: 3P -8.716916298 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.892551 0.000000 485343.552309 485746.444861 :RTO002: 2 6.070621 0.000000 15302.943621 15309.014242 :RTO003: 3 40.992844 0.000000 36570.166299 36611.159142 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2475175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0692479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0363297 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023714 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345903 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003341 :DIS : CHARGE DISTANCE ( 0.0012102 for atom 2 spin 1) 0.0007099 :BIG check (qbig,qrms,qtot) 0.403D-03 0.580D-03 0.710D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002792 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 0.9970 Expected 0.0202 Next 0.0102 All 0.9980 :INFO : Bounds 0.421D-01 0.200D+00 0.984D+01 0.421D-01 :DIRM : MEMORY 8/8 RESCALE 4.147 RED 0.997 PRED 0.020 NEXT 0.010 :INFO : DMIXM and Projections 0.421D-01 0.102D-01 :DIRP : |BROYD|= 0.359D-03 |PRATT|= 0.102D-03 ANGLE= 37.4 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.546D-03 ANGLE= 55.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698119 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986986 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.278 0.000 0.000 123.278 partial forces TOTAL FORCE 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 0.000 123.278 partial forces TOTAL FORCE WITH 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 123.278000000 partial forces ------- Ba122.scf0 -------- --------- :ITE928:928. 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 = 0.17817E+00 :EFG001: EFG = -8.24131 *10**21 V / m**2 V20 TOT/SRF= -7.13718 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12065 0.00000 0.00000 4.12065 0.00000 0.00000 0.00000 4.12065 0.00000 0.00000 4.12065 0.00000 0.00000 0.00000 -8.24131 0.00000 0.00000 -8.24131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.02320 *10**21 V / m**2 V20 TOT/SRF= 0.88611 -0.03037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51160 0.00000 0.00000 -0.51160 0.00000 0.00000 0.00000 -0.51160 0.00000 0.00000 -0.51160 0.00000 0.00000 0.00000 1.02320 0.00000 0.00000 1.02320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.30892 *10**21 V / m**2 V20 TOT/SRF= -0.26753 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15446 0.00000 0.00000 0.15446 0.00000 0.00000 0.00000 0.15446 0.00000 0.00000 0.15446 0.00000 0.00000 0.00000 -0.30892 0.00000 0.00000 -0.30892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.205 0.000 0.000 578.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115877E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115877E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042175E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042175E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858726E-03 :DEN : DENSITY INTEGRALS = -12241.308659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51965 -0.77957 -0.74008 v5,v5c,v5x -1.51965 -0.77957 -0.74008 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848786 -3.3848786 -3.3798754 -3.3798754 -3.3766386 :EIG00006: -3.3755567 -2.0032897 -2.0032780 -2.0032780 -2.0032680 :EIG00011: -2.0032680 -2.0032270 -2.0023968 -2.0023395 -2.0022699 :EIG00016: -2.0021921 -1.4607486 -0.4017302 -0.3576868 -0.3576868 :EIG00021: -0.3151296 -0.1766801 0.1964956 0.2980810 0.3115446 :EIG00026: 0.3115446 0.3517171 0.3780154 0.3780154 0.4541701 :EIG00031: 0.4580963 0.4969452 0.5174134 0.5174134 0.5408653 :EIG00036: 0.6200454 0.7191198 0.7257340 0.7257340 0.7897280 :EIG00041: 0.8522749 0.8795748 0.9021273 0.9596396 0.9596396 :EIG00046: 0.9784761 1.1288188 1.1332444 1.1332444 1.1677393 :EIG00051: 1.1896136 1.1952704 1.1960509 1.1960509 1.2329123 :EIG00056: 1.2329123 1.2871148 1.4078493 1.4078493 1.4771090 :EIG00061: 1.5350685 1.5642264 1.5782721 1.5904660 1.5904660 :EIG00066: 1.6493151 1.8968843 1.9006510 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303284 0.344869 2.00000000 :BAN00027: 27 0.318597 0.361746 2.00000000 :BAN00028: 28 0.334899 0.394134 2.00000000 :BAN00029: 29 0.367729 0.420030 2.00000000 :BAN00030: 30 0.402413 0.457325 2.00000000 :BAN00031: 31 0.411745 0.497040 2.00000000 :BAN00032: 32 0.425793 0.502795 2.00000000 :BAN00033: 33 0.449652 0.531377 1.94069113 :BAN00034: 34 0.462221 0.532125 1.86450990 :BAN00035: 35 0.479125 0.606005 0.12695047 :BAN00036: 36 0.486050 0.632978 0.06784850 :BAN00037: 37 0.561174 0.719120 0.00000000 :BAN00038: 38 0.568513 0.725734 0.00000000 :BAN00039: 39 0.688566 0.842973 0.00000000 :BAN00040: 40 0.754884 0.907398 0.00000000 :BAN00041: 41 0.839353 0.960805 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3110 0.1986 0.3781 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.222248 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1772 0.0268 2.1247 4.3083 0.0000 1.2789 1.2635 1.1806 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3152 6.1009 0.4391 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.046699 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5723 0.3161 0.0572 0.4207 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.307534 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432099392 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2163298255 = 26.1857686725 sum_i Sigma_oo(i)*n(i)/2= 81.9936898685 *n/2= 81.9942424851 :EORB -0.702340268206 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325882471 Ry :2S 001: 2S -431.308664765 Ry :2PP001: 2P* -406.201300046 Ry :2P 001: 2P -378.143378909 Ry :3S 001: 3S -90.233045735 Ry :3PP001: 3P* -79.700192339 Ry :3P 001: 3P -74.276763799 Ry :3DD001: 3D* -55.807369257 Ry :3D 001: 3D -54.651361926 Ry :4S 001: 4S -16.878320028 Ry :4PP001: 4P* -13.050228692 Ry :4P 001: 4P -11.920073428 Ry :4DD001: 4D* -5.670334974 Ry :4D 001: 4D -5.478268644 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280476468 Ry :2S 002: 2S -59.205147622 Ry :2PP002: 2P* -50.907308347 Ry :2P 002: 2P -49.989890029 Ry :3S 002: 3S -5.874025061 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.327 0.000 0.000 -455.327 :1S 003: 1S -860.107115792 Ry :2S 003: 2S -108.239781553 Ry :2PP003: 2P* -96.596310057 Ry :2P 003: 2P -93.909028558 Ry :3S 003: 3S -12.996982788 Ry :3PP003: 3P* -9.085954692 Ry :3P 003: 3P -8.716913778 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.895360 0.000000 485343.552574 485746.447935 :RTO002: 2 6.070228 0.000000 15302.944260 15309.014488 :RTO003: 3 40.992763 0.000000 36570.166542 36611.159305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2479809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693783 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359586 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554585 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698119 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009162 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002521 :DIS : CHARGE DISTANCE ( 0.0009162 for atom 2 spin 1) 0.0005365 :BIG check (qbig,qrms,qtot) 0.305D-03 0.439D-03 0.536D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66631 DISTAN 0.0000856 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002120 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 0.7627 Expected 0.0102 Next 0.0904 All 0.7597 :INFO : Bounds 0.554D-01 0.200D+00 0.111D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.750 RED 0.763 PRED 0.010 NEXT 0.090 :INFO : DMIXM and Projections 0.554D-01 0.904D-01 :DIRP : |BROYD|= 0.148D-02 |PRATT|= 0.118D-03 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.498D-02 |PRATT|= 0.549D-03 ANGLE= 54.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347970 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986900 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.878 0.000 0.000 122.878 partial forces TOTAL FORCE 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 0.000 122.878 partial forces TOTAL FORCE WITH 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 122.878000000 partial forces ------- Ba122.scf0 -------- --------- :ITE929:929. 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 = 0.17803E+00 :EFG001: EFG = -8.26814 *10**21 V / m**2 V20 TOT/SRF= -7.16042 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13407 0.00000 0.00000 4.13407 0.00000 0.00000 0.00000 4.13407 0.00000 0.00000 4.13407 0.00000 0.00000 0.00000 -8.26814 0.00000 0.00000 -8.26814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.01486 *10**21 V / m**2 V20 TOT/SRF= 0.87889 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50743 0.00000 0.00000 -0.50743 0.00000 0.00000 0.00000 -0.50743 0.00000 0.00000 -0.50743 0.00000 0.00000 0.00000 1.01486 0.00000 0.00000 1.01486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32887 *10**21 V / m**2 V20 TOT/SRF= -0.28481 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16443 0.00000 0.00000 0.16443 0.00000 0.00000 0.00000 0.16443 0.00000 0.00000 0.16443 0.00000 0.00000 0.00000 -0.32887 0.00000 0.00000 -0.32887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.814 0.000 0.000 574.814 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114720E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114720E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046144E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046144E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860615E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860615E-03 :DEN : DENSITY INTEGRALS = -12241.306092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74005 v5,v5c,v5x -1.51980 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847749 -3.3847749 -3.3797720 -3.3797720 -3.3764461 :EIG00006: -3.3753641 -2.0032876 -2.0032694 -2.0032694 -2.0032594 :EIG00011: -2.0032594 -2.0032249 -2.0023941 -2.0023297 -2.0022672 :EIG00016: -2.0021823 -1.4608891 -0.4018272 -0.3578330 -0.3578330 :EIG00021: -0.3150659 -0.1766522 0.1965273 0.2981705 0.3116604 :EIG00026: 0.3116604 0.3518401 0.3781050 0.3781050 0.4542600 :EIG00031: 0.4582369 0.4970576 0.5175323 0.5175323 0.5409681 :EIG00036: 0.6199217 0.7191367 0.7257655 0.7257655 0.7897425 :EIG00041: 0.8522210 0.8796262 0.9022047 0.9596025 0.9596025 :EIG00046: 0.9783409 1.1288372 1.1331149 1.1331149 1.1676026 :EIG00051: 1.1895377 1.1951413 1.1959547 1.1959547 1.2329237 :EIG00056: 1.2329237 1.2870674 1.4078359 1.4078359 1.4771474 :EIG00061: 1.5350521 1.5642264 1.5783307 1.5904212 1.5904212 :EIG00066: 1.6492537 1.8969111 1.9007000 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303394 0.344906 2.00000000 :BAN00027: 27 0.318701 0.361810 2.00000000 :BAN00028: 28 0.335009 0.394273 2.00000000 :BAN00029: 29 0.367818 0.420159 2.00000000 :BAN00030: 30 0.402530 0.457470 2.00000000 :BAN00031: 31 0.411891 0.497152 2.00000000 :BAN00032: 32 0.425888 0.502793 2.00000000 :BAN00033: 33 0.449791 0.531499 1.94052465 :BAN00034: 34 0.462363 0.532247 1.86442035 :BAN00035: 35 0.479283 0.606004 0.12713969 :BAN00036: 36 0.486158 0.632982 0.06791531 :BAN00037: 37 0.561289 0.719137 0.00000000 :BAN00038: 38 0.568628 0.725766 0.00000000 :BAN00039: 39 0.688477 0.842982 0.00000000 :BAN00040: 40 0.754819 0.907305 0.00000000 :BAN00041: 41 0.839272 0.960757 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1988 0.3782 0.0239 0.4468 :VZZ001: EFG INSIDE SPHERE 1 = -8.224276 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3083 0.0000 1.2785 1.2635 1.1807 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: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3694 0.3153 6.0999 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.079479 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803491 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0168 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3127 1.5725 0.3161 0.0572 0.4208 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.307155 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428848491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2163298255 = 26.1857686725 sum_i Sigma_oo(i)*n(i)/2= 81.9936898685 *n/2= 81.9942424851 :EORB -0.702340268206 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326027459 Ry :2S 001: 2S -431.308811497 Ry :2PP001: 2P* -406.201446464 Ry :2P 001: 2P -378.143525436 Ry :3S 001: 3S -90.233194488 Ry :3PP001: 3P* -79.700340994 Ry :3P 001: 3P -74.276912532 Ry :3DD001: 3D* -55.807517777 Ry :3D 001: 3D -54.651510476 Ry :4S 001: 4S -16.878468657 Ry :4PP001: 4P* -13.050377161 Ry :4P 001: 4P -11.920221742 Ry :4DD001: 4D* -5.670482818 Ry :4D 001: 4D -5.478416425 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280468790 Ry :2S 002: 2S -59.205111267 Ry :2PP002: 2P* -50.907276849 Ry :2P 002: 2P -49.989858072 Ry :3S 002: 3S -5.873896031 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.163 0.000 0.000 -453.163 :1S 003: 1S -860.107111886 Ry :2S 003: 2S -108.239776504 Ry :2PP003: 2P* -96.596305095 Ry :2P 003: 2P -93.909023583 Ry :3S 003: 3S -12.996977421 Ry :3PP003: 3P* -9.085949225 Ry :3P 003: 3P -8.716908270 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904313 0.000000 485343.552457 485746.456770 :RTO002: 2 6.069009 0.000000 15302.946213 15309.015222 :RTO003: 3 40.992536 0.000000 36570.164721 36611.157256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347910 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552870 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347970 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000147 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000105 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0000147 for atom 1 spin 1) 0.0000128 :BIG check (qbig,qrms,qtot) 0.490D-05 0.913D-05 0.128D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0000108 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000171 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 0.1058 Expected 0.0904 Next 0.9956 All 0.0832 :INFO : Bounds 0.111D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.577 RED 0.106 PRED 0.090 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.297D-04 |PRATT|= 0.260D-04 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.868D-04 |PRATT|= 0.827D-04 ANGLE= 11.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697711 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986628 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.651 0.000 0.000 121.651 partial forces TOTAL FORCE 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 0.000 121.651 partial forces TOTAL FORCE WITH 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 121.651000000 partial forces ------- Ba122.scf0 -------- --------- :ITE930:930. 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 = 0.17803E+00 :EFG001: EFG = -8.26847 *10**21 V / m**2 V20 TOT/SRF= -7.16070 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13423 0.00000 0.00000 4.13423 0.00000 0.00000 0.00000 4.13423 0.00000 0.00000 4.13423 0.00000 0.00000 0.00000 -8.26847 0.00000 0.00000 -8.26847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.01533 *10**21 V / m**2 V20 TOT/SRF= 0.87930 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50766 0.00000 0.00000 -0.50766 0.00000 0.00000 0.00000 -0.50766 0.00000 0.00000 -0.50766 0.00000 0.00000 0.00000 1.01533 0.00000 0.00000 1.01533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32796 *10**21 V / m**2 V20 TOT/SRF= -0.28402 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16398 0.00000 0.00000 0.16398 0.00000 0.00000 0.00000 0.16398 0.00000 0.00000 0.16398 0.00000 0.00000 0.00000 -0.32796 0.00000 0.00000 -0.32796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.796 0.000 0.000 574.796 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114650E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114650E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045942E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045942E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860626E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860626E-03 :DEN : DENSITY INTEGRALS = -12241.306117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74005 v5,v5c,v5x -1.51980 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847728 -3.3847728 -3.3797698 -3.3797698 -3.3764476 :EIG00006: -3.3753656 -2.0032879 -2.0032699 -2.0032699 -2.0032599 :EIG00011: -2.0032599 -2.0032253 -2.0023945 -2.0023302 -2.0022676 :EIG00016: -2.0021828 -1.4608893 -0.4018274 -0.3578333 -0.3578333 :EIG00021: -0.3150655 -0.1766520 0.1965274 0.2981719 0.3116606 :EIG00026: 0.3116606 0.3518423 0.3781052 0.3781052 0.4542593 :EIG00031: 0.4582361 0.4970600 0.5175325 0.5175325 0.5409705 :EIG00036: 0.6199213 0.7191372 0.7257654 0.7257654 0.7897427 :EIG00041: 0.8522207 0.8796260 0.9022058 0.9596026 0.9596026 :EIG00046: 0.9783405 1.1288365 1.1331146 1.1331146 1.1676024 :EIG00051: 1.1895377 1.1951412 1.1959547 1.1959547 1.2329239 :EIG00056: 1.2329239 1.2870674 1.4078362 1.4078362 1.4771476 :EIG00061: 1.5350526 1.5642265 1.5783314 1.5904212 1.5904212 :EIG00066: 1.6492540 1.8969109 1.9007004 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303394 0.344906 2.00000000 :BAN00027: 27 0.318701 0.361811 2.00000000 :BAN00028: 28 0.335010 0.394273 2.00000000 :BAN00029: 29 0.367818 0.420160 2.00000000 :BAN00030: 30 0.402530 0.457469 2.00000000 :BAN00031: 31 0.411891 0.497155 2.00000000 :BAN00032: 32 0.425888 0.502793 2.00000000 :BAN00033: 33 0.449792 0.531499 1.94052327 :BAN00034: 34 0.462363 0.532247 1.86442555 :BAN00035: 35 0.479283 0.606004 0.12713876 :BAN00036: 36 0.486159 0.632982 0.06791242 :BAN00037: 37 0.561290 0.719137 0.00000000 :BAN00038: 38 0.568629 0.725765 0.00000000 :BAN00039: 39 0.688477 0.842982 0.00000000 :BAN00040: 40 0.754819 0.907305 0.00000000 :BAN00041: 41 0.839272 0.960757 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60042 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1986 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.242788 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036851 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1775 0.0268 2.1246 4.3082 0.0000 1.2839 1.2634 1.1824 2.4479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3152 6.1013 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.056413 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802871 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589610.0168 0.0102 0.5302 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5720 0.3162 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.312820 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431124113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2152565414 = 26.1848689096 sum_i Sigma_oo(i)*n(i)/2= 81.9879399217 *n/2= 81.9806130072 :EORB -0.70049454159 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326026812 Ry :2S 001: 2S -431.308811018 Ry :2PP001: 2P* -406.201445947 Ry :2P 001: 2P -378.143524932 Ry :3S 001: 3S -90.233194297 Ry :3PP001: 3P* -79.700340791 Ry :3P 001: 3P -74.276912340 Ry :3DD001: 3D* -55.807517551 Ry :3D 001: 3D -54.651510255 Ry :4S 001: 4S -16.878468660 Ry :4PP001: 4P* -13.050377167 Ry :4P 001: 4P -11.920221753 Ry :4DD001: 4D* -5.670482837 Ry :4D 001: 4D -5.478416447 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280466591 Ry :2S 002: 2S -59.205109764 Ry :2PP002: 2P* -50.907275259 Ry :2P 002: 2P -49.989856489 Ry :3S 002: 3S -5.873895108 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.149 0.000 0.000 -453.149 :1S 003: 1S -860.107113546 Ry :2S 003: 2S -108.239777785 Ry :2PP003: 2P* -96.596306443 Ry :2P 003: 2P -93.909024921 Ry :3S 003: 3S -12.996977895 Ry :3PP003: 3P* -9.085949690 Ry :3P 003: 3P -8.716908721 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899162 0.000000 485343.552401 485746.451563 :RTO002: 2 6.068006 0.000000 15302.946190 15309.014197 :RTO003: 3 40.989439 0.000000 36570.165037 36611.154476 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359648 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8020622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697711 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008228 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005602 :DIS : CHARGE DISTANCE ( 0.0008228 for atom 2 spin 1) 0.0006001 :BIG check (qbig,qrms,qtot) 0.274D-03 0.451D-03 0.600D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0001911 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004008 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 20.7694 Expected 0.9956 Next 0.0295 All 22.9290 :INFO : Bounds 0.502D-01 0.200D+00 0.339D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.511 RED 20.769 PRED 0.996 NEXT 0.030 :INFO : DMIXM and Projections 0.502D-01 0.295D-01 :DIRP : |BROYD|= 0.227D-04 |PRATT|= 0.227D-03 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.916D-04 |PRATT|= 0.946D-03 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347984 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987072 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.647 0.000 0.000 121.647 partial forces TOTAL FORCE 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 0.000 121.647 partial forces TOTAL FORCE WITH 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 121.647000000 partial forces ------- Ba122.scf0 -------- --------- :ITE931:931. 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 = 0.17803E+00 :EFG001: EFG = -8.26817 *10**21 V / m**2 V20 TOT/SRF= -7.16044 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13408 0.00000 0.00000 4.13408 0.00000 0.00000 0.00000 4.13408 0.00000 0.00000 4.13408 0.00000 0.00000 0.00000 -8.26817 0.00000 0.00000 -8.26817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.01472 *10**21 V / m**2 V20 TOT/SRF= 0.87878 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50736 0.00000 0.00000 -0.50736 0.00000 0.00000 0.00000 -0.50736 0.00000 0.00000 -0.50736 0.00000 0.00000 0.00000 1.01472 0.00000 0.00000 1.01472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32794 *10**21 V / m**2 V20 TOT/SRF= -0.28400 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16397 0.00000 0.00000 0.16397 0.00000 0.00000 0.00000 0.16397 0.00000 0.00000 0.16397 0.00000 0.00000 0.00000 -0.32794 0.00000 0.00000 -0.32794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.758 0.000 0.000 574.758 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114691E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045890E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860571E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860571E-03 :DEN : DENSITY INTEGRALS = -12241.306053 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74005 v5,v5c,v5x -1.51980 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847718 -3.3847718 -3.3797689 -3.3797689 -3.3764451 :EIG00006: -3.3753631 -2.0032877 -2.0032697 -2.0032697 -2.0032597 :EIG00011: -2.0032597 -2.0032251 -2.0023943 -2.0023300 -2.0022674 :EIG00016: -2.0021826 -1.4608911 -0.4018286 -0.3578350 -0.3578350 :EIG00021: -0.3150651 -0.1766519 0.1965275 0.2981723 0.3116618 :EIG00026: 0.3116618 0.3518432 0.3781061 0.3781061 0.4542607 :EIG00031: 0.4582381 0.4970607 0.5175338 0.5175338 0.5409714 :EIG00036: 0.6199204 0.7191372 0.7257659 0.7257659 0.7897427 :EIG00041: 0.8522202 0.8796267 0.9022063 0.9596021 0.9596021 :EIG00046: 0.9783391 1.1288370 1.1331130 1.1331130 1.1676007 :EIG00051: 1.1895366 1.1951396 1.1959533 1.1959533 1.2329239 :EIG00056: 1.2329239 1.2870670 1.4078356 1.4078356 1.4771477 :EIG00061: 1.5350522 1.5642264 1.5783319 1.5904205 1.5904205 :EIG00066: 1.6492533 1.8969113 1.9007005 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303395 0.344906 2.00000000 :BAN00027: 27 0.318703 0.361811 2.00000000 :BAN00028: 28 0.335011 0.394274 2.00000000 :BAN00029: 29 0.367819 0.420162 2.00000000 :BAN00030: 30 0.402531 0.457471 2.00000000 :BAN00031: 31 0.411893 0.497156 2.00000000 :BAN00032: 32 0.425889 0.502793 2.00000000 :BAN00033: 33 0.449793 0.531500 1.94052203 :BAN00034: 34 0.462364 0.532248 1.86442307 :BAN00035: 35 0.479285 0.606004 0.12713995 :BAN00036: 36 0.486160 0.632982 0.06791495 :BAN00037: 37 0.561291 0.719137 0.00000000 :BAN00038: 38 0.568630 0.725766 0.00000000 :BAN00039: 39 0.688476 0.842982 0.00000000 :BAN00040: 40 0.754818 0.907305 0.00000000 :BAN00041: 41 0.839271 0.960756 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60042 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071878 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1986 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.242801 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036839 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1775 0.0268 2.1246 4.3082 0.0000 1.2839 1.2634 1.1824 2.4479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3152 6.1012 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.056958 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589610.0168 0.0102 0.5302 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5720 0.3162 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.312832 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431090634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2152565414 = 26.1848689096 sum_i Sigma_oo(i)*n(i)/2= 81.9879399217 *n/2= 81.9806130072 :EORB -0.70049454159 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326030252 Ry :2S 001: 2S -431.308814180 Ry :2PP001: 2P* -406.201449170 Ry :2P 001: 2P -378.143528135 Ry :3S 001: 3S -90.233196954 Ry :3PP001: 3P* -79.700343471 Ry :3P 001: 3P -74.276914997 Ry :3DD001: 3D* -55.807520273 Ry :3D 001: 3D -54.651512968 Ry :4S 001: 4S -16.878470882 Ry :4PP001: 4P* -13.050379378 Ry :4P 001: 4P -11.920223947 Ry :4DD001: 4D* -5.670484998 Ry :4D 001: 4D -5.478418602 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280466726 Ry :2S 002: 2S -59.205109261 Ry :2PP002: 2P* -50.907274855 Ry :2P 002: 2P -49.989856076 Ry :3S 002: 3S -5.873893638 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.131 0.000 0.000 -453.131 :1S 003: 1S -860.107112994 Ry :2S 003: 2S -108.239777283 Ry :2PP003: 2P* -96.596305925 Ry :2P 003: 2P -93.909024405 Ry :3S 003: 3S -12.996977717 Ry :3PP003: 3P* -9.085949514 Ry :3P 003: 3P -8.716908550 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899290 0.000000 485343.552510 485746.451800 :RTO002: 2 6.067996 0.000000 15302.946209 15309.014206 :RTO003: 3 40.989440 0.000000 36570.165042 36611.154483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359527 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8020647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347984 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005572 :DIS : CHARGE DISTANCE ( 0.0008134 for atom 2 spin 1) 0.0005942 :BIG check (qbig,qrms,qtot) 0.271D-03 0.447D-03 0.594D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0001901 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003984 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 0.9944 Expected 0.0295 Next 0.0295 All 0.9940 :INFO : Bounds 0.505D-01 0.200D+00 0.339D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.448 RED 0.994 PRED 0.030 NEXT 0.030 :INFO : DMIXM and Projections 0.505D-01 0.295D-01 :DIRP : |BROYD|= 0.117D-04 |PRATT|= 0.224D-03 ANGLE= 128.5 DEGREES :DIRB : |BROYD|= 0.592D-04 |PRATT|= 0.946D-03 ANGLE= 151.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697706 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347979 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987069 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.627 0.000 0.000 121.627 partial forces TOTAL FORCE 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 0.000 121.627 partial forces TOTAL FORCE WITH 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 121.627000000 partial forces ------- Ba122.scf0 -------- --------- :ITE932:932. 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 = 0.17803E+00 :EFG001: EFG = -8.26843 *10**21 V / m**2 V20 TOT/SRF= -7.16067 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13421 0.00000 0.00000 4.13421 0.00000 0.00000 0.00000 4.13421 0.00000 0.00000 4.13421 0.00000 0.00000 0.00000 -8.26843 0.00000 0.00000 -8.26843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51043E+00 :EFG002: EFG = 1.01467 *10**21 V / m**2 V20 TOT/SRF= 0.87873 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50734 0.00000 0.00000 -0.50734 0.00000 0.00000 0.00000 -0.50734 0.00000 0.00000 -0.50734 0.00000 0.00000 0.00000 1.01467 0.00000 0.00000 1.01467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32773 *10**21 V / m**2 V20 TOT/SRF= -0.28382 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16386 0.00000 0.00000 0.16386 0.00000 0.00000 0.00000 0.16386 0.00000 0.00000 0.16386 0.00000 0.00000 0.00000 -0.32773 0.00000 0.00000 -0.32773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.777 0.000 0.000 574.777 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114655E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114655E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045845E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860590E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860590E-03 :DEN : DENSITY INTEGRALS = -12241.306107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74005 v5,v5c,v5x -1.51980 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847720 -3.3847720 -3.3797691 -3.3797691 -3.3764455 :EIG00006: -3.3753635 -2.0032878 -2.0032698 -2.0032698 -2.0032598 :EIG00011: -2.0032598 -2.0032252 -2.0023944 -2.0023301 -2.0022675 :EIG00016: -2.0021827 -1.4608902 -0.4018281 -0.3578342 -0.3578342 :EIG00021: -0.3150653 -0.1766519 0.1965276 0.2981722 0.3116615 :EIG00026: 0.3116615 0.3518429 0.3781059 0.3781059 0.4542604 :EIG00031: 0.4582376 0.4970605 0.5175335 0.5175335 0.5409711 :EIG00036: 0.6199209 0.7191373 0.7257658 0.7257658 0.7897427 :EIG00041: 0.8522204 0.8796265 0.9022061 0.9596023 0.9596023 :EIG00046: 0.9783397 1.1288368 1.1331138 1.1331138 1.1676016 :EIG00051: 1.1895372 1.1951404 1.1959540 1.1959540 1.2329239 :EIG00056: 1.2329239 1.2870673 1.4078359 1.4078359 1.4771477 :EIG00061: 1.5350525 1.5642264 1.5783317 1.5904209 1.5904209 :EIG00066: 1.6492538 1.8969111 1.9007005 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303395 0.344906 2.00000000 :BAN00027: 27 0.318702 0.361811 2.00000000 :BAN00028: 28 0.335011 0.394274 2.00000000 :BAN00029: 29 0.367819 0.420161 2.00000000 :BAN00030: 30 0.402531 0.457471 2.00000000 :BAN00031: 31 0.411892 0.497155 2.00000000 :BAN00032: 32 0.425889 0.502793 2.00000000 :BAN00033: 33 0.449793 0.531500 1.94052241 :BAN00034: 34 0.462364 0.532248 1.86442344 :BAN00035: 35 0.479284 0.606005 0.12713964 :BAN00036: 36 0.486160 0.632982 0.06791451 :BAN00037: 37 0.561291 0.719137 0.00000000 :BAN00038: 38 0.568630 0.725766 0.00000000 :BAN00039: 39 0.688477 0.842982 0.00000000 :BAN00040: 40 0.754819 0.907305 0.00000000 :BAN00041: 41 0.839272 0.960756 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60042 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1986 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.242801 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1775 0.0268 2.1246 4.3082 0.0000 1.2839 1.2634 1.1824 2.4479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3152 6.1013 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.056887 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589610.0168 0.0102 0.5302 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5720 0.3162 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.312811 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431096296 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2152565414 = 26.1848689096 sum_i Sigma_oo(i)*n(i)/2= 81.9879399217 *n/2= 81.9806130072 :EORB -0.70049454159 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326028861 Ry :2S 001: 2S -431.308812830 Ry :2PP001: 2P* -406.201447811 Ry :2P 001: 2P -378.143526778 Ry :3S 001: 3S -90.233195674 Ry :3PP001: 3P* -79.700342188 Ry :3P 001: 3P -74.276913719 Ry :3DD001: 3D* -55.807518985 Ry :3D 001: 3D -54.651511681 Ry :4S 001: 4S -16.878469715 Ry :4PP001: 4P* -13.050378216 Ry :4P 001: 4P -11.920222793 Ry :4DD001: 4D* -5.670483862 Ry :4D 001: 4D -5.478417468 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280466065 Ry :2S 002: 2S -59.205108975 Ry :2PP002: 2P* -50.907274516 Ry :2P 002: 2P -49.989855742 Ry :3S 002: 3S -5.873893887 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.139 0.000 0.000 -453.139 :1S 003: 1S -860.107113189 Ry :2S 003: 2S -108.239777422 Ry :2PP003: 2P* -96.596306071 Ry :2P 003: 2P -93.909024551 Ry :3S 003: 3S -12.996977811 Ry :3PP003: 3P* -9.085949607 Ry :3P 003: 3P -8.716908643 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899223 0.000000 485343.552487 485746.451710 :RTO002: 2 6.068000 0.000000 15302.946193 15309.014193 :RTO003: 3 40.989441 0.000000 36570.165150 36611.154591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8020643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697706 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347979 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005579 :DIS : CHARGE DISTANCE ( 0.0008159 for atom 2 spin 1) 0.0005959 :BIG check (qbig,qrms,qtot) 0.272D-03 0.448D-03 0.596D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0001905 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003997 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 1.0026 Expected 0.0295 Next 0.0292 All 1.0032 :INFO : Bounds 0.504D-01 0.200D+00 0.342D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.393 RED 1.003 PRED 0.030 NEXT 0.029 :INFO : DMIXM and Projections 0.504D-01 0.292D-01 :DIRP : |BROYD|= 0.230D-04 |PRATT|= 0.221D-03 ANGLE= 110.5 DEGREES :DIRB : |BROYD|= 0.913D-04 |PRATT|= 0.945D-03 ANGLE= 147.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347971 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987070 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.638 0.000 0.000 121.638 partial forces TOTAL FORCE 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 0.000 121.638 partial forces TOTAL FORCE WITH 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 121.638000000 partial forces ------- Ba122.scf0 -------- --------- :ITE933:933. 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 = 0.17803E+00 :EFG001: EFG = -8.26880 *10**21 V / m**2 V20 TOT/SRF= -7.16099 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13440 0.00000 0.00000 4.13440 0.00000 0.00000 0.00000 4.13440 0.00000 0.00000 4.13440 0.00000 0.00000 0.00000 -8.26880 0.00000 0.00000 -8.26880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.01424 *10**21 V / m**2 V20 TOT/SRF= 0.87836 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50712 0.00000 0.00000 -0.50712 0.00000 0.00000 0.00000 -0.50712 0.00000 0.00000 -0.50712 0.00000 0.00000 0.00000 1.01424 0.00000 0.00000 1.01424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32711 *10**21 V / m**2 V20 TOT/SRF= -0.28328 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16355 0.00000 0.00000 0.16355 0.00000 0.00000 0.00000 0.16355 0.00000 0.00000 0.16355 0.00000 0.00000 0.00000 -0.32711 0.00000 0.00000 -0.32711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.818 0.000 0.000 574.818 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114594E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114594E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860601E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860601E-03 :DEN : DENSITY INTEGRALS = -12241.306230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74005 v5,v5c,v5x -1.51980 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847723 -3.3847723 -3.3797694 -3.3797694 -3.3764458 :EIG00006: -3.3753638 -2.0032879 -2.0032698 -2.0032698 -2.0032599 :EIG00011: -2.0032599 -2.0032252 -2.0023944 -2.0023302 -2.0022675 :EIG00016: -2.0021827 -1.4608885 -0.4018270 -0.3578325 -0.3578325 :EIG00021: -0.3150658 -0.1766521 0.1965276 0.2981718 0.3116610 :EIG00026: 0.3116610 0.3518421 0.3781053 0.3781053 0.4542602 :EIG00031: 0.4582370 0.4970600 0.5175331 0.5175331 0.5409705 :EIG00036: 0.6199221 0.7191374 0.7257659 0.7257659 0.7897426 :EIG00041: 0.8522210 0.8796263 0.9022057 0.9596028 0.9596028 :EIG00046: 0.9783412 1.1288364 1.1331155 1.1331155 1.1676033 :EIG00051: 1.1895385 1.1951421 1.1959553 1.1959553 1.2329239 :EIG00056: 1.2329239 1.2870680 1.4078365 1.4078365 1.4771476 :EIG00061: 1.5350530 1.5642265 1.5783312 1.5904218 1.5904218 :EIG00066: 1.6492548 1.8969107 1.9007004 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303394 0.344906 2.00000000 :BAN00027: 27 0.318702 0.361811 2.00000000 :BAN00028: 28 0.335010 0.394273 2.00000000 :BAN00029: 29 0.367818 0.420161 2.00000000 :BAN00030: 30 0.402531 0.457470 2.00000000 :BAN00031: 31 0.411892 0.497155 2.00000000 :BAN00032: 32 0.425889 0.502793 2.00000000 :BAN00033: 33 0.449792 0.531500 1.94052332 :BAN00034: 34 0.462363 0.532248 1.86442338 :BAN00035: 35 0.479284 0.606005 0.12713914 :BAN00036: 36 0.486159 0.632982 0.06791416 :BAN00037: 37 0.561290 0.719137 0.00000000 :BAN00038: 38 0.568629 0.725766 0.00000000 :BAN00039: 39 0.688478 0.842983 0.00000000 :BAN00040: 40 0.754819 0.907306 0.00000000 :BAN00041: 41 0.839272 0.960757 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60042 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1986 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.242795 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036847 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1775 0.0268 2.1246 4.3082 0.0000 1.2839 1.2634 1.1824 2.4479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3152 6.1013 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.056869 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802872 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589610.0168 0.0102 0.5302 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5720 0.3162 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.312771 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431101059 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2152565414 = 26.1848689096 sum_i Sigma_oo(i)*n(i)/2= 81.9879399217 *n/2= 81.9806130072 :EORB -0.70049454159 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326026770 Ry :2S 001: 2S -431.308810670 Ry :2PP001: 2P* -406.201445666 Ry :2P 001: 2P -378.143524628 Ry :3S 001: 3S -90.233193393 Ry :3PP001: 3P* -79.700339913 Ry :3P 001: 3P -74.276911438 Ry :3DD001: 3D* -55.807516719 Ry :3D 001: 3D -54.651509413 Ry :4S 001: 4S -16.878467457 Ry :4PP001: 4P* -13.050375965 Ry :4P 001: 4P -11.920220549 Ry :4DD001: 4D* -5.670481645 Ry :4D 001: 4D -5.478415255 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280464231 Ry :2S 002: 2S -59.205107877 Ry :2PP002: 2P* -50.907273313 Ry :2P 002: 2P -49.989854549 Ry :3S 002: 3S -5.873894120 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.157 0.000 0.000 -453.157 :1S 003: 1S -860.107113249 Ry :2S 003: 2S -108.239777391 Ry :2PP003: 2P* -96.596306048 Ry :2P 003: 2P -93.909024526 Ry :3S 003: 3S -12.996977871 Ry :3PP003: 3P* -9.085949667 Ry :3P 003: 3P -8.716908705 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899092 0.000000 485343.552493 485746.451585 :RTO002: 2 6.068010 0.000000 15302.946151 15309.014161 :RTO003: 3 40.989445 0.000000 36570.165428 36611.154873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694783 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8020638 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347971 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002362 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008206 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005592 :DIS : CHARGE DISTANCE ( 0.0008206 for atom 2 spin 1) 0.0005992 :BIG check (qbig,qrms,qtot) 0.274D-03 0.450D-03 0.599D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66644 DISTAN 0.0001910 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004016 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 1.0037 Expected 0.0292 Next 0.0290 All 1.0047 :INFO : Bounds 0.501D-01 0.200D+00 0.345D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.349 RED 1.004 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.501D-01 0.290D-01 :DIRP : |BROYD|= 0.135D-04 |PRATT|= 0.219D-03 ANGLE= 131.4 DEGREES :DIRB : |BROYD|= 0.328D-04 |PRATT|= 0.944D-03 ANGLE= 142.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347964 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987070 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.661 0.000 0.000 121.661 partial forces TOTAL FORCE 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 0.000 121.661 partial forces TOTAL FORCE WITH 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 121.661000000 partial forces ------- Ba122.scf0 -------- --------- :ITE934:934. 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 = 0.17803E+00 :EFG001: EFG = -8.26878 *10**21 V / m**2 V20 TOT/SRF= -7.16097 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13439 0.00000 0.00000 4.13439 0.00000 0.00000 0.00000 4.13439 0.00000 0.00000 4.13439 0.00000 0.00000 0.00000 -8.26878 0.00000 0.00000 -8.26878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.01457 *10**21 V / m**2 V20 TOT/SRF= 0.87865 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50729 0.00000 0.00000 -0.50729 0.00000 0.00000 0.00000 -0.50729 0.00000 0.00000 -0.50729 0.00000 0.00000 0.00000 1.01457 0.00000 0.00000 1.01457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32733 *10**21 V / m**2 V20 TOT/SRF= -0.28348 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16367 0.00000 0.00000 0.16367 0.00000 0.00000 0.00000 0.16367 0.00000 0.00000 0.16367 0.00000 0.00000 0.00000 -0.32733 0.00000 0.00000 -0.32733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.834 0.000 0.000 574.834 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114595E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114595E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045780E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045780E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860628E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860628E-03 :DEN : DENSITY INTEGRALS = -12241.306293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74005 v5,v5c,v5x -1.51980 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847723 -3.3847723 -3.3797693 -3.3797693 -3.3764461 :EIG00006: -3.3753641 -2.0032877 -2.0032697 -2.0032697 -2.0032597 :EIG00011: -2.0032597 -2.0032251 -2.0023943 -2.0023300 -2.0022674 :EIG00016: -2.0021826 -1.4608879 -0.4018266 -0.3578319 -0.3578319 :EIG00021: -0.3150659 -0.1766521 0.1965276 0.2981717 0.3116608 :EIG00026: 0.3116608 0.3518420 0.3781051 0.3781051 0.4542600 :EIG00031: 0.4582367 0.4970600 0.5175329 0.5175329 0.5409705 :EIG00036: 0.6199224 0.7191375 0.7257659 0.7257659 0.7897426 :EIG00041: 0.8522213 0.8796262 0.9022056 0.9596030 0.9596030 :EIG00046: 0.9783417 1.1288363 1.1331160 1.1331160 1.1676038 :EIG00051: 1.1895388 1.1951426 1.1959557 1.1959557 1.2329239 :EIG00056: 1.2329239 1.2870681 1.4078366 1.4078366 1.4771476 :EIG00061: 1.5350530 1.5642265 1.5783311 1.5904220 1.5904220 :EIG00066: 1.6492549 1.8969106 1.9007003 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303394 0.344906 2.00000000 :BAN00027: 27 0.318702 0.361810 2.00000000 :BAN00028: 28 0.335010 0.394273 2.00000000 :BAN00029: 29 0.367818 0.420160 2.00000000 :BAN00030: 30 0.402530 0.457470 2.00000000 :BAN00031: 31 0.411892 0.497155 2.00000000 :BAN00032: 32 0.425889 0.502793 2.00000000 :BAN00033: 33 0.449792 0.531499 1.94052360 :BAN00034: 34 0.462363 0.532248 1.86442394 :BAN00035: 35 0.479284 0.606005 0.12713878 :BAN00036: 36 0.486159 0.632982 0.06791368 :BAN00037: 37 0.561290 0.719137 0.00000000 :BAN00038: 38 0.568629 0.725766 0.00000000 :BAN00039: 39 0.688478 0.842983 0.00000000 :BAN00040: 40 0.754820 0.907306 0.00000000 :BAN00041: 41 0.839273 0.960757 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60042 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1986 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.242775 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1775 0.0268 2.1246 4.3082 0.0000 1.2839 1.2634 1.1824 2.4479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3152 6.1013 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.056748 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802872 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589610.0168 0.0102 0.5302 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5720 0.3162 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.312787 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431098293 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2152565414 = 26.1848689096 sum_i Sigma_oo(i)*n(i)/2= 81.9879399217 *n/2= 81.9806130072 :EORB -0.70049454159 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326025755 Ry :2S 001: 2S -431.308809767 Ry :2PP001: 2P* -406.201444740 Ry :2P 001: 2P -378.143523710 Ry :3S 001: 3S -90.233192695 Ry :3PP001: 3P* -79.700339205 Ry :3P 001: 3P -74.276910740 Ry :3DD001: 3D* -55.807515994 Ry :3D 001: 3D -54.651508692 Ry :4S 001: 4S -16.878466889 Ry :4PP001: 4P* -13.050375399 Ry :4P 001: 4P -11.920219985 Ry :4DD001: 4D* -5.670481083 Ry :4D 001: 4D -5.478414694 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280462988 Ry :2S 002: 2S -59.205106915 Ry :2PP002: 2P* -50.907272297 Ry :2P 002: 2P -49.989853538 Ry :3S 002: 3S -5.873894141 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.166 0.000 0.000 -453.166 :1S 003: 1S -860.107113016 Ry :2S 003: 2S -108.239777237 Ry :2PP003: 2P* -96.596305886 Ry :2P 003: 2P -93.909024365 Ry :3S 003: 3S -12.996977694 Ry :3PP003: 3P* -9.085949491 Ry :3P 003: 3P -8.716908528 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899072 0.000000 485343.552456 485746.451528 :RTO002: 2 6.068015 0.000000 15302.946135 15309.014150 :RTO003: 3 40.989442 0.000000 36570.165324 36611.154766 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8020633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347964 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008229 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005599 :DIS : CHARGE DISTANCE ( 0.0008229 for atom 2 spin 1) 0.0006006 :BIG check (qbig,qrms,qtot) 0.274D-03 0.451D-03 0.601D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66644 DISTAN 0.0001914 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004022 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 1.0020 Expected 0.0290 Next 0.0292 All 1.0016 :INFO : Bounds 0.500D-01 0.200D+00 0.342D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.307 RED 1.002 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.500D-01 0.292D-01 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.217D-03 ANGLE= 35.1 DEGREES :DIRB : |BROYD|= 0.357D-04 |PRATT|= 0.944D-03 ANGLE= 26.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552816 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347971 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987071 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.668 0.000 0.000 121.668 partial forces TOTAL FORCE 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 0.000 121.668 partial forces TOTAL FORCE WITH 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 121.668000000 partial forces ------- Ba122.scf0 -------- --------- :ITE935:935. 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 = 0.17803E+00 :EFG001: EFG = -8.26881 *10**21 V / m**2 V20 TOT/SRF= -7.16100 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13440 0.00000 0.00000 4.13440 0.00000 0.00000 0.00000 4.13440 0.00000 0.00000 4.13440 0.00000 0.00000 0.00000 -8.26881 0.00000 0.00000 -8.26881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.01431 *10**21 V / m**2 V20 TOT/SRF= 0.87842 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50715 0.00000 0.00000 -0.50715 0.00000 0.00000 0.00000 -0.50715 0.00000 0.00000 -0.50715 0.00000 0.00000 0.00000 1.01431 0.00000 0.00000 1.01431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32720 *10**21 V / m**2 V20 TOT/SRF= -0.28337 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16360 0.00000 0.00000 0.16360 0.00000 0.00000 0.00000 0.16360 0.00000 0.00000 0.16360 0.00000 0.00000 0.00000 -0.32720 0.00000 0.00000 -0.32720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.829 0.000 0.000 574.829 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114595E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114595E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045716E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045716E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860604E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860604E-03 :DEN : DENSITY INTEGRALS = -12241.306249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74005 v5,v5c,v5x -1.51980 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847723 -3.3847723 -3.3797694 -3.3797694 -3.3764457 :EIG00006: -3.3753637 -2.0032881 -2.0032701 -2.0032701 -2.0032601 :EIG00011: -2.0032601 -2.0032255 -2.0023947 -2.0023304 -2.0022678 :EIG00016: -2.0021830 -1.4608881 -0.4018268 -0.3578322 -0.3578322 :EIG00021: -0.3150660 -0.1766522 0.1965276 0.2981717 0.3116609 :EIG00026: 0.3116609 0.3518420 0.3781052 0.3781052 0.4542602 :EIG00031: 0.4582370 0.4970599 0.5175330 0.5175330 0.5409705 :EIG00036: 0.6199223 0.7191374 0.7257659 0.7257659 0.7897426 :EIG00041: 0.8522212 0.8796263 0.9022056 0.9596029 0.9596029 :EIG00046: 0.9783415 1.1288364 1.1331159 1.1331159 1.1676036 :EIG00051: 1.1895387 1.1951424 1.1959556 1.1959556 1.2329238 :EIG00056: 1.2329238 1.2870681 1.4078365 1.4078365 1.4771475 :EIG00061: 1.5350530 1.5642265 1.5783311 1.5904219 1.5904219 :EIG00066: 1.6492549 1.8969106 1.9007003 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303394 0.344906 2.00000000 :BAN00027: 27 0.318702 0.361810 2.00000000 :BAN00028: 28 0.335010 0.394273 2.00000000 :BAN00029: 29 0.367818 0.420161 2.00000000 :BAN00030: 30 0.402531 0.457470 2.00000000 :BAN00031: 31 0.411892 0.497155 2.00000000 :BAN00032: 32 0.425889 0.502793 2.00000000 :BAN00033: 33 0.449792 0.531499 1.94052345 :BAN00034: 34 0.462363 0.532248 1.86442323 :BAN00035: 35 0.479284 0.606005 0.12713908 :BAN00036: 36 0.486159 0.632982 0.06791424 :BAN00037: 37 0.561290 0.719137 0.00000000 :BAN00038: 38 0.568629 0.725766 0.00000000 :BAN00039: 39 0.688478 0.842983 0.00000000 :BAN00040: 40 0.754820 0.907306 0.00000000 :BAN00041: 41 0.839273 0.960757 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00833 :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 = 0.60042 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1986 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.242780 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1775 0.0268 2.1246 4.3082 0.0000 1.2839 1.2634 1.1824 2.4479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3152 6.1013 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.056898 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589610.0168 0.0102 0.5302 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5720 0.3162 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.312776 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999999 :SUM : SUM OF EIGENVALUES = -77.431102542 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2152565414 = 26.1848689096 sum_i Sigma_oo(i)*n(i)/2= 81.9879399217 *n/2= 81.9806130072 :EORB -0.70049454159 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326026139 Ry :2S 001: 2S -431.308810080 Ry :2PP001: 2P* -406.201445068 Ry :2P 001: 2P -378.143524034 Ry :3S 001: 3S -90.233192877 Ry :3PP001: 3P* -79.700339393 Ry :3P 001: 3P -74.276910922 Ry :3DD001: 3D* -55.807516193 Ry :3D 001: 3D -54.651508889 Ry :4S 001: 4S -16.878467013 Ry :4PP001: 4P* -13.050375524 Ry :4P 001: 4P -11.920220111 Ry :4DD001: 4D* -5.670481214 Ry :4D 001: 4D -5.478414825 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280463757 Ry :2S 002: 2S -59.205107504 Ry :2PP002: 2P* -50.907272921 Ry :2P 002: 2P -49.989854159 Ry :3S 002: 3S -5.873894090 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.164 0.000 0.000 -453.164 :1S 003: 1S -860.107113483 Ry :2S 003: 2S -108.239777633 Ry :2PP003: 2P* -96.596306289 Ry :2P 003: 2P -93.909024767 Ry :3S 003: 3S -12.996978104 Ry :3PP003: 3P* -9.085949899 Ry :3P 003: 3P -8.716908936 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899075 0.000000 485343.552476 485746.451551 :RTO002: 2 6.068012 0.000000 15302.946145 15309.014157 :RTO003: 3 40.989450 0.000000 36570.165392 36611.154842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694778 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359630 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8020643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552816 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347971 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005585 :DIS : CHARGE DISTANCE ( 0.0008223 for atom 2 spin 1) 0.0005996 :BIG check (qbig,qrms,qtot) 0.274D-03 0.451D-03 0.600D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66644 DISTAN 0.0001910 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004015 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 0.9981 Expected 0.0292 Next 0.0247 All 0.9983 :INFO : Bounds 0.501D-01 0.200D+00 0.405D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.269 RED 0.998 PRED 0.029 NEXT 0.025 :INFO : DMIXM and Projections 0.501D-01 0.247D-01 :DIRP : |BROYD|= 0.864D-04 |PRATT|= 0.215D-03 ANGLE= 130.8 DEGREES :DIRB : |BROYD|= 0.334D-03 |PRATT|= 0.943D-03 ANGLE= 157.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026832 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987068 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.665 0.000 0.000 121.665 partial forces TOTAL FORCE 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 0.000 121.665 partial forces TOTAL FORCE WITH 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 121.665000000 partial forces ------- Ba122.scf0 -------- --------- :ITE936:936. 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 = 0.17803E+00 :EFG001: EFG = -8.26863 *10**21 V / m**2 V20 TOT/SRF= -7.16084 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13431 0.00000 0.00000 4.13431 0.00000 0.00000 0.00000 4.13431 0.00000 0.00000 4.13431 0.00000 0.00000 0.00000 -8.26863 0.00000 0.00000 -8.26863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.01455 *10**21 V / m**2 V20 TOT/SRF= 0.87862 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50727 0.00000 0.00000 -0.50727 0.00000 0.00000 0.00000 -0.50727 0.00000 0.00000 -0.50727 0.00000 0.00000 0.00000 1.01455 0.00000 0.00000 1.01455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32529 *10**21 V / m**2 V20 TOT/SRF= -0.28171 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16265 0.00000 0.00000 0.16265 0.00000 0.00000 0.00000 0.16265 0.00000 0.00000 0.16265 0.00000 0.00000 0.00000 -0.32529 0.00000 0.00000 -0.32529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.800 0.000 0.000 574.800 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114517E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045398E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860677E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860677E-03 :DEN : DENSITY INTEGRALS = -12241.306250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51980 -0.77974 -0.74006 v5,v5c,v5x -1.51980 -0.77974 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847760 -3.3847760 -3.3797731 -3.3797731 -3.3764552 :EIG00006: -3.3753732 -2.0032834 -2.0032657 -2.0032657 -2.0032557 :EIG00011: -2.0032557 -2.0032208 -2.0023900 -2.0023261 -2.0022631 :EIG00016: -2.0021787 -1.4608872 -0.4018257 -0.3578313 -0.3578313 :EIG00021: -0.3150647 -0.1766505 0.1965274 0.2981707 0.3116580 :EIG00026: 0.3116580 0.3518394 0.3781040 0.3781040 0.4542550 :EIG00031: 0.4582302 0.4970572 0.5175292 0.5175292 0.5409674 :EIG00036: 0.6199235 0.7191382 0.7257648 0.7257648 0.7897436 :EIG00041: 0.8522212 0.8796243 0.9022050 0.9596034 0.9596034 :EIG00046: 0.9783425 1.1288350 1.1331165 1.1331165 1.1676045 :EIG00051: 1.1895387 1.1951435 1.1959562 1.1959562 1.2329244 :EIG00056: 1.2329244 1.2870687 1.4078367 1.4078367 1.4771480 :EIG00061: 1.5350539 1.5642273 1.5783309 1.5904219 1.5904219 :EIG00066: 1.6492554 1.8969106 1.9007005 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303391 0.344906 2.00000000 :BAN00027: 27 0.318699 0.361810 2.00000000 :BAN00028: 28 0.335008 0.394270 2.00000000 :BAN00029: 29 0.367817 0.420157 2.00000000 :BAN00030: 30 0.402528 0.457464 2.00000000 :BAN00031: 31 0.411888 0.497152 2.00000000 :BAN00032: 32 0.425886 0.502793 2.00000000 :BAN00033: 33 0.449788 0.531496 1.94052769 :BAN00034: 34 0.462358 0.532244 1.86443156 :BAN00035: 35 0.479278 0.606004 0.12713559 :BAN00036: 36 0.486156 0.632981 0.06790516 :BAN00037: 37 0.561286 0.719138 0.00000000 :BAN00038: 38 0.568625 0.725765 0.00000000 :BAN00039: 39 0.688478 0.842982 0.00000000 :BAN00040: 40 0.754820 0.907307 0.00000000 :BAN00041: 41 0.839273 0.960758 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00832 :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 = 0.60042 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1986 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.242921 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1776 0.0268 2.1246 4.3082 0.0000 1.2839 1.2633 1.1824 2.4480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3152 6.1013 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.054959 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589610.0168 0.0102 0.5301 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5719 0.3162 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.312728 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431132269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2152565414 = 26.1848689096 sum_i Sigma_oo(i)*n(i)/2= 81.9879399217 *n/2= 81.9806130072 :EORB -0.70049454159 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326026837 Ry :2S 001: 2S -431.308810589 Ry :2PP001: 2P* -406.201445613 Ry :2P 001: 2P -378.143524566 Ry :3S 001: 3S -90.233193064 Ry :3PP001: 3P* -79.700339597 Ry :3P 001: 3P -74.276911107 Ry :3DD001: 3D* -55.807516425 Ry :3D 001: 3D -54.651509114 Ry :4S 001: 4S -16.878466714 Ry :4PP001: 4P* -13.050375202 Ry :4P 001: 4P -11.920219762 Ry :4DD001: 4D* -5.670480798 Ry :4D 001: 4D -5.478414400 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280469108 Ry :2S 002: 2S -59.205113451 Ry :2PP002: 2P* -50.907278813 Ry :2P 002: 2P -49.989860055 Ry :3S 002: 3S -5.873899789 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.144 0.000 0.000 -453.144 :1S 003: 1S -860.107109240 Ry :2S 003: 2S -108.239773335 Ry :2PP003: 2P* -96.596302010 Ry :2P 003: 2P -93.909020485 Ry :3S 003: 3S -12.996973542 Ry :3PP003: 3P* -9.085945344 Ry :3P 003: 3P -8.716904380 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898952 0.000000 485343.552578 485746.451530 :RTO002: 2 6.068040 0.000000 15302.946138 15309.014179 :RTO003: 3 40.989360 0.000000 36570.165977 36611.155337 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694699 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8020464 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026832 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008567 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005824 :DIS : CHARGE DISTANCE ( 0.0008567 for atom 2 spin 1) 0.0006247 :BIG check (qbig,qrms,qtot) 0.286D-03 0.470D-03 0.625D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66645 DISTAN 0.0001947 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004110 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 1.0215 Expected 0.0247 Next 0.0236 All 1.0233 :INFO : Bounds 0.490D-01 0.200D+00 0.425D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 4.233 RED 1.022 PRED 0.025 NEXT 0.024 :INFO : DMIXM and Projections 0.490D-01 0.236D-01 :DIRP : |BROYD|= 0.694D-04 |PRATT|= 0.212D-03 ANGLE= 163.7 DEGREES :DIRB : |BROYD|= 0.337D-03 |PRATT|= 0.943D-03 ANGLE= 157.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347842 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987082 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.656 0.000 0.000 121.656 partial forces TOTAL FORCE 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 0.000 121.656 partial forces TOTAL FORCE WITH 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 121.656000000 partial forces ------- Ba122.scf0 -------- --------- :ITE937:937. 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 = 0.17803E+00 :EFG001: EFG = -8.26867 *10**21 V / m**2 V20 TOT/SRF= -7.16088 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13434 0.00000 0.00000 4.13434 0.00000 0.00000 0.00000 4.13434 0.00000 0.00000 4.13434 0.00000 0.00000 0.00000 -8.26867 0.00000 0.00000 -8.26867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.01441 *10**21 V / m**2 V20 TOT/SRF= 0.87851 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50721 0.00000 0.00000 -0.50721 0.00000 0.00000 0.00000 -0.50721 0.00000 0.00000 -0.50721 0.00000 0.00000 0.00000 1.01441 0.00000 0.00000 1.01441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32509 *10**21 V / m**2 V20 TOT/SRF= -0.28154 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16255 0.00000 0.00000 0.16255 0.00000 0.00000 0.00000 0.16255 0.00000 0.00000 0.16255 0.00000 0.00000 0.00000 -0.32509 0.00000 0.00000 -0.32509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.770 0.000 0.000 574.770 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114479E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114479E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045513E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045513E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860808E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860808E-03 :DEN : DENSITY INTEGRALS = -12241.306538 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74006 v5,v5c,v5x -1.51980 -0.77975 -0.74006 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847747 -3.3847747 -3.3797718 -3.3797718 -3.3764537 :EIG00006: -3.3753717 -2.0032794 -2.0032617 -2.0032617 -2.0032517 :EIG00011: -2.0032517 -2.0032167 -2.0023859 -2.0023222 -2.0022590 :EIG00016: -2.0021747 -1.4608879 -0.4018258 -0.3578319 -0.3578319 :EIG00021: -0.3150632 -0.1766490 0.1965280 0.2981716 0.3116591 :EIG00026: 0.3116591 0.3518400 0.3781053 0.3781053 0.4542555 :EIG00031: 0.4582307 0.4970583 0.5175303 0.5175303 0.5409683 :EIG00036: 0.6199231 0.7191393 0.7257662 0.7257662 0.7897444 :EIG00041: 0.8522214 0.8796246 0.9022059 0.9596035 0.9596035 :EIG00046: 0.9783421 1.1288351 1.1331160 1.1331160 1.1676039 :EIG00051: 1.1895381 1.1951429 1.1959556 1.1959556 1.2329251 :EIG00056: 1.2329251 1.2870690 1.4078366 1.4078366 1.4771488 :EIG00061: 1.5350540 1.5642279 1.5783318 1.5904218 1.5904218 :EIG00066: 1.6492550 1.8969111 1.9007010 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303393 0.344907 2.00000000 :BAN00027: 27 0.318700 0.361811 2.00000000 :BAN00028: 28 0.335009 0.394270 2.00000000 :BAN00029: 29 0.367818 0.420158 2.00000000 :BAN00030: 30 0.402528 0.457464 2.00000000 :BAN00031: 31 0.411889 0.497153 2.00000000 :BAN00032: 32 0.425887 0.502793 2.00000000 :BAN00033: 33 0.449788 0.531497 1.94052731 :BAN00034: 34 0.462359 0.532245 1.86443174 :BAN00035: 35 0.479279 0.606004 0.12713543 :BAN00036: 36 0.486157 0.632982 0.06790551 :BAN00037: 37 0.561287 0.719139 0.00000000 :BAN00038: 38 0.568626 0.725766 0.00000000 :BAN00039: 39 0.688478 0.842983 0.00000000 :BAN00040: 40 0.754820 0.907307 0.00000000 :BAN00041: 41 0.839273 0.960758 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00832 :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 = 0.60042 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1986 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.242948 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1776 0.0268 2.1246 4.3082 0.0000 1.2839 1.2633 1.1824 2.4480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3152 6.1013 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.055096 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589610.0168 0.0102 0.5301 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5719 0.3162 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.312755 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431012324 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2152565414 = 26.1848689096 sum_i Sigma_oo(i)*n(i)/2= 81.9879399217 *n/2= 81.9806130072 :EORB -0.70049454159 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326029286 Ry :2S 001: 2S -431.308812863 Ry :2PP001: 2P* -406.201447919 Ry :2P 001: 2P -378.143526861 Ry :3S 001: 3S -90.233195060 Ry :3PP001: 3P* -79.700341607 Ry :3P 001: 3P -74.276913102 Ry :3DD001: 3D* -55.807518458 Ry :3D 001: 3D -54.651511142 Ry :4S 001: 4S -16.878468241 Ry :4PP001: 4P* -13.050376704 Ry :4P 001: 4P -11.920221233 Ry :4DD001: 4D* -5.670482193 Ry :4D 001: 4D -5.478415785 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280464287 Ry :2S 002: 2S -59.205109297 Ry :2PP002: 2P* -50.907274531 Ry :2P 002: 2P -49.989855785 Ry :3S 002: 3S -5.873898324 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.123 0.000 0.000 -453.123 :1S 003: 1S -860.107104234 Ry :2S 003: 2S -108.239768724 Ry :2PP003: 2P* -96.596297341 Ry :2P 003: 2P -93.909015824 Ry :3S 003: 3S -12.996969435 Ry :3PP003: 3P* -9.085941249 Ry :3P 003: 3P -8.716900298 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899056 0.000000 485343.552678 485746.451734 :RTO002: 2 6.068051 0.000000 15302.946083 15309.014134 :RTO003: 3 40.989294 0.000000 36570.166033 36611.155327 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360053 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8020419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347842 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008595 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005910 :DIS : CHARGE DISTANCE ( 0.0008595 for atom 2 spin 1) 0.0006290 :BIG check (qbig,qrms,qtot) 0.287D-03 0.473D-03 0.629D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66646 DISTAN 0.0001981 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004177 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 1.0168 Expected 0.0236 Next 0.0238 All 1.0164 :INFO : Bounds 0.482D-01 0.200D+00 0.420D+01 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 4.199 RED 1.017 PRED 0.024 NEXT 0.024 :INFO : DMIXM and Projections 0.482D-01 0.238D-01 :DIRP : |BROYD|= 0.584D-04 |PRATT|= 0.211D-03 ANGLE= 164.4 DEGREES :DIRB : |BROYD|= 0.265D-03 |PRATT|= 0.943D-03 ANGLE= 158.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697740 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347801 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026931 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987082 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.647 0.000 0.000 121.647 partial forces TOTAL FORCE 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 0.000 121.647 partial forces TOTAL FORCE WITH 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 121.647000000 partial forces ------- Ba122.scf0 -------- --------- :ITE938:938. 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 = 0.17803E+00 :EFG001: EFG = -8.26854 *10**21 V / m**2 V20 TOT/SRF= -7.16077 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13427 0.00000 0.00000 4.13427 0.00000 0.00000 0.00000 4.13427 0.00000 0.00000 4.13427 0.00000 0.00000 0.00000 -8.26854 0.00000 0.00000 -8.26854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 1.01465 *10**21 V / m**2 V20 TOT/SRF= 0.87871 -0.03004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50733 0.00000 0.00000 -0.50733 0.00000 0.00000 0.00000 -0.50733 0.00000 0.00000 -0.50733 0.00000 0.00000 0.00000 1.01465 0.00000 0.00000 1.01465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.32513 *10**21 V / m**2 V20 TOT/SRF= -0.28157 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16257 0.00000 0.00000 0.16257 0.00000 0.00000 0.00000 0.16257 0.00000 0.00000 0.16257 0.00000 0.00000 0.00000 -0.32513 0.00000 0.00000 -0.32513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.764 0.000 0.000 574.764 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114465E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114465E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045680E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860924E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860924E-03 :DEN : DENSITY INTEGRALS = -12241.306742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74005 v5,v5c,v5x -1.51980 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07959 -0.76240 v5,v5c,v5x -1.84198 -1.07959 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847750 -3.3847750 -3.3797721 -3.3797721 -3.3764544 :EIG00006: -3.3753724 -2.0032764 -2.0032588 -2.0032588 -2.0032488 :EIG00011: -2.0032488 -2.0032138 -2.0023830 -2.0023193 -2.0022561 :EIG00016: -2.0021719 -1.4608874 -0.4018252 -0.3578314 -0.3578314 :EIG00021: -0.3150625 -0.1766479 0.1965282 0.2981715 0.3116590 :EIG00026: 0.3116590 0.3518394 0.3781055 0.3781055 0.4542549 :EIG00031: 0.4582297 0.4970579 0.5175301 0.5175301 0.5409677 :EIG00036: 0.6199235 0.7191399 0.7257668 0.7257668 0.7897449 :EIG00041: 0.8522219 0.8796243 0.9022060 0.9596037 0.9596037 :EIG00046: 0.9783428 1.1288350 1.1331164 1.1331164 1.1676043 :EIG00051: 1.1895382 1.1951434 1.1959559 1.1959559 1.2329256 :EIG00056: 1.2329256 1.2870694 1.4078367 1.4078367 1.4771492 :EIG00061: 1.5350542 1.5642283 1.5783321 1.5904221 1.5904221 :EIG00066: 1.6492550 1.8969114 1.9007012 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303393 0.344907 2.00000000 :BAN00027: 27 0.318700 0.361811 2.00000000 :BAN00028: 28 0.335009 0.394270 2.00000000 :BAN00029: 29 0.367818 0.420157 2.00000000 :BAN00030: 30 0.402528 0.457463 2.00000000 :BAN00031: 31 0.411888 0.497153 2.00000000 :BAN00032: 32 0.425887 0.502794 2.00000000 :BAN00033: 33 0.449788 0.531497 1.94052829 :BAN00034: 34 0.462358 0.532245 1.86443278 :BAN00035: 35 0.479279 0.606004 0.12713459 :BAN00036: 36 0.486156 0.632983 0.06790435 :BAN00037: 37 0.561286 0.719140 0.00000000 :BAN00038: 38 0.568625 0.725767 0.00000000 :BAN00039: 39 0.688479 0.842983 0.00000000 :BAN00040: 40 0.754821 0.907307 0.00000000 :BAN00041: 41 0.839274 0.960759 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00832 :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 = 0.60042 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1986 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.242953 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4328 6.1776 0.0268 2.1246 4.3082 0.0000 1.2839 1.2633 1.1824 2.4480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3152 6.1013 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.054969 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.589610.0168 0.0102 0.5301 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5719 0.3162 0.0572 0.4207 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.312781 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430956455 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2152565414 = 26.1848689096 sum_i Sigma_oo(i)*n(i)/2= 81.9879399217 *n/2= 81.9806130072 :EORB -0.70049454159 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326029505 Ry :2S 001: 2S -431.308813076 Ry :2PP001: 2P* -406.201448130 Ry :2P 001: 2P -378.143527072 Ry :3S 001: 3S -90.233195293 Ry :3PP001: 3P* -79.700341841 Ry :3P 001: 3P -74.276913334 Ry :3DD001: 3D* -55.807518689 Ry :3D 001: 3D -54.651511373 Ry :4S 001: 4S -16.878468312 Ry :4PP001: 4P* -13.050376761 Ry :4P 001: 4P -11.920221275 Ry :4DD001: 4D* -5.670482191 Ry :4D 001: 4D -5.478415776 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280461911 Ry :2S 002: 2S -59.205107431 Ry :2PP002: 2P* -50.907272559 Ry :2P 002: 2P -49.989853824 Ry :3S 002: 3S -5.873898686 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.119 0.000 0.000 -453.119 :1S 003: 1S -860.107100675 Ry :2S 003: 2S -108.239765494 Ry :2PP003: 2P* -96.596294069 Ry :2P 003: 2P -93.909012558 Ry :3S 003: 3S -12.996966423 Ry :3PP003: 3P* -9.085938246 Ry :3P 003: 3P -8.716897301 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899072 0.000000 485343.552703 485746.451774 :RTO002: 2 6.068066 0.000000 15302.946043 15309.014109 :RTO003: 3 40.989242 0.000000 36570.165969 36611.155211 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485950 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360146 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8020359 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697740 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347801 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026931 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008697 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006002 :DIS : CHARGE DISTANCE ( 0.0008697 for atom 2 spin 1) 0.0006370 :BIG check (qbig,qrms,qtot) 0.290D-03 0.479D-03 0.637D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66647 DISTAN 0.0002011 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0004236 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 1.0147 Expected 0.0238 Next 0.0847 All 1.0143 :INFO : Bounds 0.475D-01 0.200D+00 0.118D+01 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 1.015 PRED 0.024 NEXT 0.085 :INFO : DMIXM and Projections 0.475D-01 0.847D-01 :DIRP : |BROYD|= 0.383D-02 |PRATT|= 0.215D-03 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.179D-01 |PRATT|= 0.944D-03 ANGLE= 20.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552880 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697427 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350802 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987083 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.645 0.000 0.000 121.645 partial forces TOTAL FORCE 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 0.000 121.645 partial forces TOTAL FORCE WITH 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 121.645000000 partial forces ------- Ba122.scf0 -------- --------- :ITE939:939. 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 = 0.17795E+00 :EFG001: EFG = -8.27408 *10**21 V / m**2 V20 TOT/SRF= -7.16556 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13704 0.00000 0.00000 4.13704 0.00000 0.00000 0.00000 4.13704 0.00000 0.00000 4.13704 0.00000 0.00000 0.00000 -8.27408 0.00000 0.00000 -8.27408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 1.00278 *10**21 V / m**2 V20 TOT/SRF= 0.86844 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50139 0.00000 0.00000 -0.50139 0.00000 0.00000 0.00000 -0.50139 0.00000 0.00000 -0.50139 0.00000 0.00000 0.00000 1.00278 0.00000 0.00000 1.00278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.33493 *10**21 V / m**2 V20 TOT/SRF= -0.29006 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16746 0.00000 0.00000 0.16746 0.00000 0.00000 0.00000 0.16746 0.00000 0.00000 0.16746 0.00000 0.00000 0.00000 -0.33493 0.00000 0.00000 -0.33493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.293 0.000 0.000 574.293 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116133E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116133E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038162E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853576E-03 :DEN : DENSITY INTEGRALS = -12241.293887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51986 -0.77979 -0.74007 v5,v5c,v5x -1.51986 -0.77979 -0.74007 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76242 v5,v5c,v5x -1.84195 -1.07953 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847118 -3.3847118 -3.3797090 -3.3797090 -3.3763415 :EIG00006: -3.3752594 -2.0034520 -2.0034308 -2.0034308 -2.0034208 :EIG00011: -2.0034208 -2.0033894 -2.0025594 -2.0024891 -2.0024325 :EIG00016: -2.0023416 -1.4609625 -0.4018939 -0.3579072 -0.3579072 :EIG00021: -0.3150938 -0.1767064 0.1965203 0.2982021 0.3117020 :EIG00026: 0.3117020 0.3519211 0.3781172 0.3781172 0.4543311 :EIG00031: 0.4583472 0.4971231 0.5175838 0.5175838 0.5410443 :EIG00036: 0.6198691 0.7191071 0.7257431 0.7257431 0.7897142 :EIG00041: 0.8521807 0.8796596 0.9022235 0.9595746 0.9595746 :EIG00046: 0.9782666 1.1288524 1.1330462 1.1330462 1.1675330 :EIG00051: 1.1895057 1.1950719 1.1959022 1.1959022 1.2329014 :EIG00056: 1.2329014 1.2870340 1.4078195 1.4078195 1.4771293 :EIG00061: 1.5350341 1.5641973 1.5783352 1.5903911 1.5903911 :EIG00066: 1.6492368 1.8969037 1.9006981 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303432 0.344891 2.00000000 :BAN00027: 27 0.318737 0.361817 2.00000000 :BAN00028: 28 0.335048 0.394342 2.00000000 :BAN00029: 29 0.367835 0.420237 2.00000000 :BAN00030: 30 0.402590 0.457575 2.00000000 :BAN00031: 31 0.411964 0.497218 2.00000000 :BAN00032: 32 0.425924 0.502777 2.00000000 :BAN00033: 33 0.449876 0.531548 1.94042383 :BAN00034: 34 0.462444 0.532296 1.86434406 :BAN00035: 35 0.479361 0.606004 0.12721795 :BAN00036: 36 0.486214 0.632962 0.06803229 :BAN00037: 37 0.561368 0.719107 0.00000000 :BAN00038: 38 0.568703 0.725743 0.00000000 :BAN00039: 39 0.688433 0.842963 0.00000000 :BAN00040: 40 0.754775 0.907263 0.00000000 :BAN00041: 41 0.839225 0.960706 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00838 :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 = 0.60048 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6595 3.2963 0.0000 0.0389 0.0460 0.0256 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3111 0.1988 0.3779 0.0239 0.4467 :VZZ001: EFG INSIDE SPHERE 1 = -8.242459 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035928 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1767 0.0268 2.1246 4.3082 0.0000 1.2835 1.2633 1.1824 2.4475 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3692 0.3152 6.1005 0.4392 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.071362 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803293 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5303 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3129 1.5723 0.3162 0.0572 0.4207 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.312210 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.433140930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2152565414 = 26.1848689096 sum_i Sigma_oo(i)*n(i)/2= 81.9879399217 *n/2= 81.9806130072 :EORB -0.70049454159 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326082569 Ry :2S 001: 2S -431.308866134 Ry :2PP001: 2P* -406.201501429 Ry :2P 001: 2P -378.143580302 Ry :3S 001: 3S -90.233245886 Ry :3PP001: 3P* -79.700392504 Ry :3P 001: 3P -74.276963997 Ry :3DD001: 3D* -55.807569602 Ry :3D 001: 3D -54.651562265 Ry :4S 001: 4S -16.878524665 Ry :4PP001: 4P* -13.050433705 Ry :4P 001: 4P -11.920278843 Ry :4DD001: 4D* -5.670541600 Ry :4D 001: 4D -5.478475425 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280567374 Ry :2S 002: 2S -59.205174064 Ry :2PP002: 2P* -50.907346515 Ry :2P 002: 2P -49.989927097 Ry :3S 002: 3S -5.873824241 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.999 0.000 0.000 -452.999 :1S 003: 1S -860.107304342 Ry :2S 003: 2S -108.239952334 Ry :2PP003: 2P* -96.596482947 Ry :2P 003: 2P -93.909201170 Ry :3S 003: 3S -12.997144705 Ry :3PP003: 3P* -9.086116080 Ry :3P 003: 3P -8.717074859 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902034 0.000000 485343.551873 485746.453907 :RTO002: 2 6.066849 0.000000 15302.948761 15309.015610 :RTO003: 3 40.992374 0.000000 36570.165122 36611.157496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494353 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350425 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552880 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697427 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350802 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024044 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000770 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000653 :DIS : CHARGE DISTANCE ( 0.0000770 for atom 2 spin 1) 0.0000713 :BIG check (qbig,qrms,qtot) 0.257D-04 0.505D-04 0.713D-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 15.66595 DISTAN 0.0000396 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000273 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 0.1464 Expected 0.0847 Next 0.9941 All 0.0750 :INFO : Bounds 0.951D-01 0.200D+00 0.101D+00 0.951D-01 :DIRM : MEMORY 8/8 RESCALE 3.862 RED 0.146 PRED 0.085 NEXT 0.994 :INFO : DMIXM and Projections 0.951D-01 0.994D+00 :DIRP : |BROYD|= 0.855D-04 |PRATT|= 0.763D-04 ANGLE= 12.9 DEGREES :DIRB : |BROYD|= 0.161D-03 |PRATT|= 0.141D-03 ANGLE= 18.4 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552856 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350769 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986855 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.294 0.000 0.000 121.294 partial forces TOTAL FORCE 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 0.000 121.294 partial forces TOTAL FORCE WITH 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 121.294000000 partial forces ------- Ba122.scf0 -------- --------- :ITE940:940. 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 = 0.17794E+00 :EFG001: EFG = -8.27559 *10**21 V / m**2 V20 TOT/SRF= -7.16687 -0.04175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13779 0.00000 0.00000 4.13779 0.00000 0.00000 0.00000 4.13779 0.00000 0.00000 4.13779 0.00000 0.00000 0.00000 -8.27559 0.00000 0.00000 -8.27559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 1.00352 *10**21 V / m**2 V20 TOT/SRF= 0.86907 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50176 0.00000 0.00000 -0.50176 0.00000 0.00000 0.00000 -0.50176 0.00000 0.00000 -0.50176 0.00000 0.00000 0.00000 1.00352 0.00000 0.00000 1.00352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.33359 *10**21 V / m**2 V20 TOT/SRF= -0.28889 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16679 0.00000 0.00000 0.16679 0.00000 0.00000 0.00000 0.16679 0.00000 0.00000 0.16679 0.00000 0.00000 0.00000 -0.33359 0.00000 0.00000 -0.33359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.272 0.000 0.000 574.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115927E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115927E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037773E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853568E-03 :DEN : DENSITY INTEGRALS = -12241.294198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51987 -0.77980 -0.74007 v5,v5c,v5x -1.51987 -0.77980 -0.74007 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76242 v5,v5c,v5x -1.84195 -1.07953 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847058 -3.3847058 -3.3797031 -3.3797031 -3.3763393 :EIG00006: -3.3752573 -2.0034426 -2.0034219 -2.0034219 -2.0034119 :EIG00011: -2.0034119 -2.0033799 -2.0025499 -2.0024804 -2.0024230 :EIG00016: -2.0023329 -1.4609692 -0.4018972 -0.3579136 -0.3579136 :EIG00021: -0.3150897 -0.1767031 0.1965219 0.2982061 0.3117056 :EIG00026: 0.3117056 0.3519265 0.3781210 0.3781210 0.4543329 :EIG00031: 0.4583500 0.4971290 0.5175870 0.5175870 0.5410504 :EIG00036: 0.6198667 0.7191102 0.7257461 0.7257461 0.7897159 :EIG00041: 0.8521792 0.8796612 0.9022269 0.9595735 0.9595735 :EIG00046: 0.9782622 1.1288530 1.1330398 1.1330398 1.1675261 :EIG00051: 1.1895006 1.1950658 1.1958963 1.1958963 1.2329034 :EIG00056: 1.2329034 1.2870346 1.4078174 1.4078174 1.4771305 :EIG00061: 1.5350340 1.5641979 1.5783388 1.5903883 1.5903883 :EIG00066: 1.6492349 1.8969041 1.9006991 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303435 0.344894 2.00000000 :BAN00027: 27 0.318741 0.361821 2.00000000 :BAN00028: 28 0.335053 0.394346 2.00000000 :BAN00029: 29 0.367839 0.420242 2.00000000 :BAN00030: 30 0.402594 0.457577 2.00000000 :BAN00031: 31 0.411968 0.497224 2.00000000 :BAN00032: 32 0.425927 0.502778 2.00000000 :BAN00033: 33 0.449880 0.531551 1.94041425 :BAN00034: 34 0.462447 0.532300 1.86433297 :BAN00035: 35 0.479365 0.606005 0.12720993 :BAN00036: 36 0.486217 0.632964 0.06802419 :BAN00037: 37 0.561372 0.719110 0.00000000 :BAN00038: 38 0.568708 0.725746 0.00000000 :BAN00039: 39 0.688431 0.842963 0.00000000 :BAN00040: 40 0.754773 0.907261 0.00000000 :BAN00041: 41 0.839223 0.960705 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00838 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1990 0.3782 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.222155 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035700 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1764 0.0268 2.1247 4.3082 0.0000 1.2792 1.2668 1.1809 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3153 6.1001 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.210039 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803243 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5722 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.286407 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431406074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.188100172 = 26.1812418902 sum_i Sigma_oo(i)*n(i)/2= 81.9652818962 *n/2= 81.9389399519 :EORB -0.698360627942 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326097263 Ry :2S 001: 2S -431.308880575 Ry :2PP001: 2P* -406.201515911 Ry :2P 001: 2P -378.143594769 Ry :3S 001: 3S -90.233259761 Ry :3PP001: 3P* -79.700406413 Ry :3P 001: 3P -74.276977856 Ry :3DD001: 3D* -55.807583567 Ry :3D 001: 3D -54.651576217 Ry :4S 001: 4S -16.878536398 Ry :4PP001: 4P* -13.050445296 Ry :4P 001: 4P -11.920290271 Ry :4DD001: 4D* -5.670552606 Ry :4D 001: 4D -5.478486372 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280553734 Ry :2S 002: 2S -59.205164117 Ry :2PP002: 2P* -50.907336022 Ry :2P 002: 2P -49.989916652 Ry :3S 002: 3S -5.873819482 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.980 0.000 0.000 -452.980 :1S 003: 1S -860.107292313 Ry :2S 003: 2S -108.239941079 Ry :2PP003: 2P* -96.596471568 Ry :2P 003: 2P -93.909189807 Ry :3S 003: 3S -12.997135287 Ry :3PP003: 3P* -9.086106709 Ry :3P 003: 3P -8.717065536 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.907396 0.000000 485343.552250 485746.459645 :RTO002: 2 6.067452 0.000000 15302.948644 15309.016095 :RTO003: 3 40.993389 0.000000 36570.165471 36611.158860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496823 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348139 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003687 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000259 :DIS : CHARGE DISTANCE ( 0.0003687 for atom 2 spin 1) 0.0002067 :BIG check (qbig,qrms,qtot) 0.123D-03 0.182D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66595 DISTAN 0.0001491 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003339 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 9.0480 Expected 0.9941 Next 0.0948 All 10.4733 :INFO : Bounds 0.475D-01 0.200D+00 0.105D+01 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 3.874 RED 9.048 PRED 0.994 NEXT 0.095 :INFO : DMIXM and Projections 0.475D-01 0.948D-01 :DIRP : |BROYD|= 0.483D-04 |PRATT|= 0.144D-03 ANGLE= 118.0 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.738D-03 ANGLE= 141.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552872 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350806 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983277 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.292 0.000 0.000 121.292 partial forces TOTAL FORCE 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 0.000 121.292 partial forces TOTAL FORCE WITH 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 121.292000000 partial forces ------- Ba122.scf0 -------- --------- :ITE941:941. 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 = 0.17794E+00 :EFG001: EFG = -8.27485 *10**21 V / m**2 V20 TOT/SRF= -7.16623 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13742 0.00000 0.00000 4.13742 0.00000 0.00000 0.00000 4.13742 0.00000 0.00000 4.13742 0.00000 0.00000 0.00000 -8.27485 0.00000 0.00000 -8.27485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 1.00302 *10**21 V / m**2 V20 TOT/SRF= 0.86864 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50151 0.00000 0.00000 -0.50151 0.00000 0.00000 0.00000 -0.50151 0.00000 0.00000 -0.50151 0.00000 0.00000 0.00000 1.00302 0.00000 0.00000 1.00302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29690E+00 :EFG003: EFG = -0.33441 *10**21 V / m**2 V20 TOT/SRF= -0.28961 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16721 0.00000 0.00000 0.16721 0.00000 0.00000 0.00000 0.16721 0.00000 0.00000 0.16721 0.00000 0.00000 0.00000 -0.33441 0.00000 0.00000 -0.33441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.282 0.000 0.000 574.282 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116049E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116049E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037933E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853514E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853514E-03 :DEN : DENSITY INTEGRALS = -12241.293930 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51987 -0.77979 -0.74007 v5,v5c,v5x -1.51987 -0.77979 -0.74007 :VZERY:v0,v0c,v0x -1.84195 -1.07953 -0.76243 v5,v5c,v5x -1.84195 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847089 -3.3847089 -3.3797061 -3.3797061 -3.3763398 :EIG00006: -3.3752578 -2.0034485 -2.0034275 -2.0034275 -2.0034176 :EIG00011: -2.0034176 -2.0033859 -2.0025559 -2.0024859 -2.0024290 :EIG00016: -2.0023385 -1.4609663 -0.4018960 -0.3579109 -0.3579109 :EIG00021: -0.3150920 -0.1767052 0.1965210 0.2982040 0.3117039 :EIG00026: 0.3117039 0.3519239 0.3781191 0.3781191 0.4543324 :EIG00031: 0.4583493 0.4971260 0.5175855 0.5175855 0.5410473 :EIG00036: 0.6198676 0.7191083 0.7257443 0.7257443 0.7897148 :EIG00041: 0.8521797 0.8796606 0.9022251 0.9595738 0.9595738 :EIG00046: 0.9782639 1.1288529 1.1330425 1.1330425 1.1675291 :EIG00051: 1.1895029 1.1950684 1.1958989 1.1958989 1.2329022 :EIG00056: 1.2329022 1.2870341 1.4078183 1.4078183 1.4771297 :EIG00061: 1.5350339 1.5641974 1.5783369 1.5903895 1.5903895 :EIG00066: 1.6492357 1.8969038 1.9006985 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303434 0.344892 2.00000000 :BAN00027: 27 0.318739 0.361819 2.00000000 :BAN00028: 28 0.335051 0.394344 2.00000000 :BAN00029: 29 0.367837 0.420240 2.00000000 :BAN00030: 30 0.402592 0.457577 2.00000000 :BAN00031: 31 0.411966 0.497221 2.00000000 :BAN00032: 32 0.425925 0.502777 2.00000000 :BAN00033: 33 0.449879 0.531550 1.94041764 :BAN00034: 34 0.462446 0.532298 1.86433515 :BAN00035: 35 0.479363 0.606004 0.12721339 :BAN00036: 36 0.486216 0.632962 0.06802835 :BAN00037: 37 0.561370 0.719108 0.00000000 :BAN00038: 38 0.568706 0.725744 0.00000000 :BAN00039: 39 0.688431 0.842963 0.00000000 :BAN00040: 40 0.754774 0.907262 0.00000000 :BAN00041: 41 0.839223 0.960705 0.00000000 Energy to separate low and high energystates: 0.12968 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00838 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1990 0.3782 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.222108 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035705 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1764 0.0268 2.1247 4.3082 0.0000 1.2792 1.2668 1.1809 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2544 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3153 6.1001 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.210809 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5722 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.286342 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431578666 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.188100172 = 26.1812418902 sum_i Sigma_oo(i)*n(i)/2= 81.9652818962 *n/2= 81.9389399519 :EORB -0.698360627942 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326090183 Ry :2S 001: 2S -431.308873628 Ry :2PP001: 2P* -406.201508944 Ry :2P 001: 2P -378.143587809 Ry :3S 001: 3S -90.233253093 Ry :3PP001: 3P* -79.700399728 Ry :3P 001: 3P -74.276971197 Ry :3DD001: 3D* -55.807576854 Ry :3D 001: 3D -54.651569511 Ry :4S 001: 4S -16.878530864 Ry :4PP001: 4P* -13.050439838 Ry :4P 001: 4P -11.920284900 Ry :4DD001: 4D* -5.670547462 Ry :4D 001: 4D -5.478481260 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280562125 Ry :2S 002: 2S -59.205170292 Ry :2PP002: 2P* -50.907342538 Ry :2P 002: 2P -49.989923137 Ry :3S 002: 3S -5.873821796 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.990 0.000 0.000 -452.990 :1S 003: 1S -860.107299715 Ry :2S 003: 2S -108.239947992 Ry :2PP003: 2P* -96.596478555 Ry :2P 003: 2P -93.909196785 Ry :3S 003: 3S -12.997141232 Ry :3PP003: 3P* -9.086112627 Ry :3P 003: 3P -8.717071429 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.907106 0.000000 485343.552052 485746.459157 :RTO002: 2 6.067446 0.000000 15302.948728 15309.016174 :RTO003: 3 40.993471 0.000000 36570.165264 36611.158735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348193 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552872 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350806 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003774 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000314 :DIS : CHARGE DISTANCE ( 0.0003774 for atom 2 spin 1) 0.0002118 :BIG check (qbig,qrms,qtot) 0.126D-03 0.186D-03 0.212D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66595 DISTAN 0.0001506 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003366 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 1.0089 Expected 0.0948 Next 0.0549 All 1.0082 :INFO : Bounds 0.471D-01 0.200D+00 0.182D+01 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 3.885 RED 1.009 PRED 0.095 NEXT 0.055 :INFO : DMIXM and Projections 0.471D-01 0.549D-01 :DIRP : |BROYD|= 0.325D-03 |PRATT|= 0.145D-03 ANGLE= 65.8 DEGREES :DIRB : |BROYD|= 0.750D-03 |PRATT|= 0.739D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983278 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.292 0.000 0.000 121.292 partial forces TOTAL FORCE 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 0.000 121.292 partial forces TOTAL FORCE WITH 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 121.292000000 partial forces ------- Ba122.scf0 -------- --------- :ITE942:942. 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 = 0.17794E+00 :EFG001: EFG = -8.28006 *10**21 V / m**2 V20 TOT/SRF= -7.17075 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14003 0.00000 0.00000 4.14003 0.00000 0.00000 0.00000 4.14003 0.00000 0.00000 4.14003 0.00000 0.00000 0.00000 -8.28006 0.00000 0.00000 -8.28006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 1.00639 *10**21 V / m**2 V20 TOT/SRF= 0.87156 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50320 0.00000 0.00000 -0.50320 0.00000 0.00000 0.00000 -0.50320 0.00000 0.00000 -0.50320 0.00000 0.00000 0.00000 1.00639 0.00000 0.00000 1.00639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32844 *10**21 V / m**2 V20 TOT/SRF= -0.28443 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16422 0.00000 0.00000 0.16422 0.00000 0.00000 0.00000 0.16422 0.00000 0.00000 0.16422 0.00000 0.00000 0.00000 -0.32844 0.00000 0.00000 -0.32844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.244 0.000 0.000 574.244 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115182E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115182E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036635E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853808E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853808E-03 :DEN : DENSITY INTEGRALS = -12241.295373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77981 -0.77981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51989 -0.77981 -0.74008 v5,v5c,v5x -1.51989 -0.77981 -0.74008 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846927 -3.3846927 -3.3796899 -3.3796899 -3.3763422 :EIG00006: -3.3752602 -2.0034114 -2.0033928 -2.0033928 -2.0033828 :EIG00011: -2.0033828 -2.0033488 -2.0025187 -2.0024519 -2.0023918 :EIG00016: -2.0023044 -1.4609838 -0.4019029 -0.3579275 -0.3579275 :EIG00021: -0.3150777 -0.1766923 0.1965262 0.2982160 0.3117126 :EIG00026: 0.3117126 0.3519382 0.3781302 0.3781302 0.4543326 :EIG00031: 0.4583503 0.4971427 0.5175921 0.5175921 0.5410638 :EIG00036: 0.6198629 0.7191194 0.7257538 0.7257538 0.7897217 :EIG00041: 0.8521768 0.8796638 0.9022354 0.9595722 0.9595722 :EIG00046: 0.9782536 1.1288535 1.1330256 1.1330256 1.1675111 :EIG00051: 1.1894885 1.1950528 1.1958829 1.1958829 1.2329099 :EIG00056: 1.2329099 1.2870375 1.4078127 1.4078127 1.4771343 :EIG00061: 1.5350352 1.5642006 1.5783484 1.5903822 1.5903822 :EIG00066: 1.6492312 1.8969049 1.9007018 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303443 0.344902 2.00000000 :BAN00027: 27 0.318749 0.361832 2.00000000 :BAN00028: 28 0.335062 0.394350 2.00000000 :BAN00029: 29 0.367849 0.420251 2.00000000 :BAN00030: 30 0.402601 0.457578 2.00000000 :BAN00031: 31 0.411973 0.497238 2.00000000 :BAN00032: 32 0.425934 0.502780 2.00000000 :BAN00033: 33 0.449886 0.531557 1.94041575 :BAN00034: 34 0.462450 0.532305 1.86436057 :BAN00035: 35 0.479369 0.606008 0.12721029 :BAN00036: 36 0.486225 0.632968 0.06801339 :BAN00037: 37 0.561380 0.719119 0.00000000 :BAN00038: 38 0.568716 0.725754 0.00000000 :BAN00039: 39 0.688427 0.842964 0.00000000 :BAN00040: 40 0.754772 0.907258 0.00000000 :BAN00041: 41 0.839221 0.960703 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1990 0.3782 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.222471 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035697 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2792 1.2668 1.1809 2.4495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3154 6.1001 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.205182 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803208 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5722 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.286729 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430592697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.188100172 = 26.1812418902 sum_i Sigma_oo(i)*n(i)/2= 81.9652818962 *n/2= 81.9389399519 :EORB -0.698360627942 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326134044 Ry :2S 001: 2S -431.308916769 Ry :2PP001: 2P* -406.201552182 Ry :2P 001: 2P -378.143631010 Ry :3S 001: 3S -90.233294717 Ry :3PP001: 3P* -79.700441453 Ry :3P 001: 3P -74.277012767 Ry :3DD001: 3D* -55.807618734 Ry :3D 001: 3D -54.651611348 Ry :4S 001: 4S -16.878565353 Ry :4PP001: 4P* -13.050473838 Ry :4P 001: 4P -11.920318342 Ry :4DD001: 4D* -5.670579440 Ry :4D 001: 4D -5.478513036 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280515024 Ry :2S 002: 2S -59.205137411 Ry :2PP002: 2P* -50.907307512 Ry :2P 002: 2P -49.989888304 Ry :3S 002: 3S -5.873811322 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.933 0.000 0.000 -452.933 :1S 003: 1S -860.107254505 Ry :2S 003: 2S -108.239905567 Ry :2PP003: 2P* -96.596435712 Ry :2P 003: 2P -93.909153995 Ry :3S 003: 3S -12.997104423 Ry :3PP003: 3P* -9.086075984 Ry :3P 003: 3P -8.717034943 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908843 0.000000 485343.553279 485746.462122 :RTO002: 2 6.067490 0.000000 15302.948232 15309.015722 :RTO003: 3 40.992960 0.000000 36570.166828 36611.159788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700185 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000476 :DIS : CHARGE DISTANCE ( 0.0003308 for atom 2 spin 1) 0.0002023 :BIG check (qbig,qrms,qtot) 0.110D-03 0.170D-03 0.202D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66599 DISTAN 0.0001431 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003217 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 0.9532 Expected 0.0549 Next 0.0339 All 0.9556 :INFO : Bounds 0.493D-01 0.200D+00 0.295D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 3.896 RED 0.953 PRED 0.055 NEXT 0.034 :INFO : DMIXM and Projections 0.493D-01 0.339D-01 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.145D-03 ANGLE= 98.3 DEGREES :DIRB : |BROYD|= 0.321D-03 |PRATT|= 0.739D-03 ANGLE= 102.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552892 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350479 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024468 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983278 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.311 0.000 0.000 121.311 partial forces TOTAL FORCE 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 0.000 121.311 partial forces TOTAL FORCE WITH 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 121.311000000 partial forces ------- Ba122.scf0 -------- --------- :ITE943:943. 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 = 0.17794E+00 :EFG001: EFG = -8.28283 *10**21 V / m**2 V20 TOT/SRF= -7.17314 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14142 0.00000 0.00000 4.14142 0.00000 0.00000 0.00000 4.14142 0.00000 0.00000 4.14142 0.00000 0.00000 0.00000 -8.28283 0.00000 0.00000 -8.28283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51056E+00 :EFG002: EFG = 1.00770 *10**21 V / m**2 V20 TOT/SRF= 0.87270 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50385 0.00000 0.00000 -0.50385 0.00000 0.00000 0.00000 -0.50385 0.00000 0.00000 -0.50385 0.00000 0.00000 0.00000 1.00770 0.00000 0.00000 1.00770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.32568 *10**21 V / m**2 V20 TOT/SRF= -0.28204 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16284 0.00000 0.00000 0.16284 0.00000 0.00000 0.00000 0.16284 0.00000 0.00000 0.16284 0.00000 0.00000 0.00000 -0.32568 0.00000 0.00000 -0.32568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.285 0.000 0.000 574.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114746E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114746E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035772E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853778E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853778E-03 :DEN : DENSITY INTEGRALS = -12241.295432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77982 -0.77982 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51990 -0.77982 -0.74008 v5,v5c,v5x -1.51990 -0.77982 -0.74008 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846908 -3.3846908 -3.3796879 -3.3796879 -3.3763481 :EIG00006: -3.3752661 -2.0034031 -2.0033856 -2.0033856 -2.0033756 :EIG00011: -2.0033756 -2.0033405 -2.0025104 -2.0024450 -2.0023835 :EIG00016: -2.0022976 -1.4609881 -0.4019042 -0.3579316 -0.3579316 :EIG00021: -0.3150743 -0.1766894 0.1965271 0.2982184 0.3117130 :EIG00026: 0.3117130 0.3519409 0.3781319 0.3781319 0.4543304 :EIG00031: 0.4583478 0.4971455 0.5175917 0.5175917 0.5410666 :EIG00036: 0.6198628 0.7191219 0.7257548 0.7257548 0.7897236 :EIG00041: 0.8521759 0.8796644 0.9022374 0.9595723 0.9595723 :EIG00046: 0.9782512 1.1288535 1.1330209 1.1330209 1.1675064 :EIG00051: 1.1894847 1.1950491 1.1958786 1.1958786 1.2329120 :EIG00056: 1.2329120 1.2870387 1.4078110 1.4078110 1.4771349 :EIG00061: 1.5350363 1.5642016 1.5783511 1.5903801 1.5903801 :EIG00066: 1.6492310 1.8969046 1.9007024 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303443 0.344905 2.00000000 :BAN00027: 27 0.318750 0.361835 2.00000000 :BAN00028: 28 0.335064 0.394350 2.00000000 :BAN00029: 29 0.367851 0.420252 2.00000000 :BAN00030: 30 0.402601 0.457576 2.00000000 :BAN00031: 31 0.411973 0.497241 2.00000000 :BAN00032: 32 0.425935 0.502781 2.00000000 :BAN00033: 33 0.449886 0.531557 1.94041719 :BAN00034: 34 0.462448 0.532305 1.86437022 :BAN00035: 35 0.479367 0.606008 0.12720779 :BAN00036: 36 0.486225 0.632969 0.06800481 :BAN00037: 37 0.561380 0.719122 0.00000000 :BAN00038: 38 0.568717 0.725755 0.00000000 :BAN00039: 39 0.688427 0.842964 0.00000000 :BAN00040: 40 0.754771 0.907258 0.00000000 :BAN00041: 41 0.839220 0.960703 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1990 0.3782 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.222649 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1764 0.0268 2.1247 4.3082 0.0000 1.2792 1.2667 1.1809 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3154 6.1002 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.202666 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5722 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.286857 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430443701 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.188100172 = 26.1812418902 sum_i Sigma_oo(i)*n(i)/2= 81.9652818962 *n/2= 81.9389399519 :EORB -0.698360627942 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326145164 Ry :2S 001: 2S -431.308928066 Ry :2PP001: 2P* -406.201563417 Ry :2P 001: 2P -378.143642264 Ry :3S 001: 3S -90.233306302 Ry :3PP001: 3P* -79.700453036 Ry :3P 001: 3P -74.277024332 Ry :3DD001: 3D* -55.807630301 Ry :3D 001: 3D -54.651622915 Ry :4S 001: 4S -16.878575125 Ry :4PP001: 4P* -13.050483453 Ry :4P 001: 4P -11.920327785 Ry :4DD001: 4D* -5.670588411 Ry :4D 001: 4D -5.478521944 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280506408 Ry :2S 002: 2S -59.205133672 Ry :2PP002: 2P* -50.907303087 Ry :2P 002: 2P -49.989883939 Ry :3S 002: 3S -5.873812040 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.940 0.000 0.000 -452.940 :1S 003: 1S -860.107245970 Ry :2S 003: 2S -108.239897220 Ry :2PP003: 2P* -96.596427350 Ry :2P 003: 2P -93.909145634 Ry :3S 003: 3S -12.997096604 Ry :3PP003: 3P* -9.086068204 Ry :3P 003: 3P -8.717027190 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.909260 0.000000 485343.553537 485746.462798 :RTO002: 2 6.067500 0.000000 15302.948128 15309.015628 :RTO003: 3 40.992858 0.000000 36570.167643 36611.160501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552892 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350479 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024468 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003286 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000619 :DIS : CHARGE DISTANCE ( 0.0003286 for atom 2 spin 1) 0.0002068 :BIG check (qbig,qrms,qtot) 0.110D-03 0.170D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66600 DISTAN 0.0001439 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003226 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 1.0040 Expected 0.0339 Next 0.0298 All 1.0028 :INFO : Bounds 0.492D-01 0.200D+00 0.335D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 3.908 RED 1.004 PRED 0.034 NEXT 0.030 :INFO : DMIXM and Projections 0.492D-01 0.298D-01 :DIRP : |BROYD|= 0.391D-04 |PRATT|= 0.145D-03 ANGLE= 101.9 DEGREES :DIRB : |BROYD|= 0.828D-04 |PRATT|= 0.739D-03 ANGLE= 101.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552932 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350466 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024455 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983283 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.345 0.000 0.000 121.345 partial forces TOTAL FORCE 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 0.000 121.345 partial forces TOTAL FORCE WITH 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 121.345000000 partial forces ------- Ba122.scf0 -------- --------- :ITE944:944. 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 = 0.17794E+00 :EFG001: EFG = -8.28369 *10**21 V / m**2 V20 TOT/SRF= -7.17389 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14185 0.00000 0.00000 4.14185 0.00000 0.00000 0.00000 4.14185 0.00000 0.00000 4.14185 0.00000 0.00000 0.00000 -8.28369 0.00000 0.00000 -8.28369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51056E+00 :EFG002: EFG = 1.00797 *10**21 V / m**2 V20 TOT/SRF= 0.87293 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50398 0.00000 0.00000 -0.50398 0.00000 0.00000 0.00000 -0.50398 0.00000 0.00000 -0.50398 0.00000 0.00000 0.00000 1.00797 0.00000 0.00000 1.00797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.32518 *10**21 V / m**2 V20 TOT/SRF= -0.28161 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16259 0.00000 0.00000 0.16259 0.00000 0.00000 0.00000 0.16259 0.00000 0.00000 0.16259 0.00000 0.00000 0.00000 -0.32518 0.00000 0.00000 -0.32518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.324 0.000 0.000 574.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114604E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114604E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035590E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035590E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853783E-03 :DEN : DENSITY INTEGRALS = -12241.295435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77982 -0.77982 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51990 -0.77982 -0.74008 v5,v5c,v5x -1.51990 -0.77982 -0.74008 :VZERY:v0,v0c,v0x -1.84196 -1.07954 -0.76242 v5,v5c,v5x -1.84196 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846909 -3.3846909 -3.3796881 -3.3796881 -3.3763492 :EIG00006: -3.3752672 -2.0034039 -2.0033867 -2.0033867 -2.0033767 :EIG00011: -2.0033767 -2.0033413 -2.0025112 -2.0024461 -2.0023843 :EIG00016: -2.0022987 -1.4609870 -0.4019031 -0.3579306 -0.3579306 :EIG00021: -0.3150746 -0.1766895 0.1965270 0.2982182 0.3117126 :EIG00026: 0.3117126 0.3519407 0.3781316 0.3781316 0.4543300 :EIG00031: 0.4583472 0.4971454 0.5175913 0.5175913 0.5410666 :EIG00036: 0.6198639 0.7191219 0.7257547 0.7257547 0.7897237 :EIG00041: 0.8521764 0.8796645 0.9022373 0.9595729 0.9595729 :EIG00046: 0.9782522 1.1288535 1.1330218 1.1330218 1.1675074 :EIG00051: 1.1894854 1.1950503 1.1958794 1.1958794 1.2329122 :EIG00056: 1.2329122 1.2870392 1.4078113 1.4078113 1.4771348 :EIG00061: 1.5350370 1.5642019 1.5783511 1.5903805 1.5903805 :EIG00066: 1.6492320 1.8969043 1.9007023 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303443 0.344905 2.00000000 :BAN00027: 27 0.318750 0.361835 2.00000000 :BAN00028: 28 0.335063 0.394350 2.00000000 :BAN00029: 29 0.367850 0.420252 2.00000000 :BAN00030: 30 0.402601 0.457575 2.00000000 :BAN00031: 31 0.411973 0.497241 2.00000000 :BAN00032: 32 0.425934 0.502781 2.00000000 :BAN00033: 33 0.449886 0.531557 1.94041795 :BAN00034: 34 0.462448 0.532305 1.86437165 :BAN00035: 35 0.479366 0.606008 0.12720693 :BAN00036: 36 0.486225 0.632969 0.06800347 :BAN00037: 37 0.561380 0.719122 0.00000000 :BAN00038: 38 0.568717 0.725755 0.00000000 :BAN00039: 39 0.688427 0.842964 0.00000000 :BAN00040: 40 0.754772 0.907258 0.00000000 :BAN00041: 41 0.839221 0.960703 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1990 0.3782 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.222681 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2793 1.2667 1.1809 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3154 6.1002 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.202310 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5722 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.286913 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430468519 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.188100172 = 26.1812418902 sum_i Sigma_oo(i)*n(i)/2= 81.9652818962 *n/2= 81.9389399519 :EORB -0.698360627942 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326142938 Ry :2S 001: 2S -431.308926201 Ry :2PP001: 2P* -406.201561467 Ry :2P 001: 2P -378.143640343 Ry :3S 001: 3S -90.233305155 Ry :3PP001: 3P* -79.700451856 Ry :3P 001: 3P -74.277023182 Ry :3DD001: 3D* -55.807629062 Ry :3D 001: 3D -54.651621687 Ry :4S 001: 4S -16.878574322 Ry :4PP001: 4P* -13.050482641 Ry :4P 001: 4P -11.920326971 Ry :4DD001: 4D* -5.670587568 Ry :4D 001: 4D -5.478521099 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280504316 Ry :2S 002: 2S -59.205132621 Ry :2PP002: 2P* -50.907301873 Ry :2P 002: 2P -49.989882740 Ry :3S 002: 3S -5.873812468 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.957 0.000 0.000 -452.957 :1S 003: 1S -860.107248088 Ry :2S 003: 2S -108.239899067 Ry :2PP003: 2P* -96.596429255 Ry :2P 003: 2P -93.909147531 Ry :3S 003: 3S -12.997097627 Ry :3PP003: 3P* -9.086069222 Ry :3P 003: 3P -8.717028194 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.909215 0.000000 485343.553428 485746.462643 :RTO002: 2 6.067504 0.000000 15302.948100 15309.015604 :RTO003: 3 40.992875 0.000000 36570.167806 36611.160681 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2497007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700214 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348358 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023871 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552932 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350466 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024455 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003267 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000605 :DIS : CHARGE DISTANCE ( 0.0003267 for atom 2 spin 1) 0.0002046 :BIG check (qbig,qrms,qtot) 0.109D-03 0.168D-03 0.205D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66601 DISTAN 0.0001442 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003228 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 1.0013 Expected 0.0298 Next 0.0136 All 1.0007 :INFO : Bounds 0.492D-01 0.200D+00 0.738D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 3.919 RED 1.001 PRED 0.030 NEXT 0.014 :INFO : DMIXM and Projections 0.492D-01 0.136D-01 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.146D-03 ANGLE= 77.0 DEGREES :DIRB : |BROYD|= 0.350D-03 |PRATT|= 0.739D-03 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350408 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983284 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.367 0.000 0.000 121.367 partial forces TOTAL FORCE 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 0.000 121.367 partial forces TOTAL FORCE WITH 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 121.367000000 partial forces ------- Ba122.scf0 -------- --------- :ITE945:945. 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 = 0.17795E+00 :EFG001: EFG = -8.28718 *10**21 V / m**2 V20 TOT/SRF= -7.17691 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14359 0.00000 0.00000 4.14359 0.00000 0.00000 0.00000 4.14359 0.00000 0.00000 4.14359 0.00000 0.00000 0.00000 -8.28718 0.00000 0.00000 -8.28718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 1.00897 *10**21 V / m**2 V20 TOT/SRF= 0.87379 -0.03012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50448 0.00000 0.00000 -0.50448 0.00000 0.00000 0.00000 -0.50448 0.00000 0.00000 -0.50448 0.00000 0.00000 0.00000 1.00897 0.00000 0.00000 1.00897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32401 *10**21 V / m**2 V20 TOT/SRF= -0.28060 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16201 0.00000 0.00000 0.16201 0.00000 0.00000 0.00000 0.16201 0.00000 0.00000 0.16201 0.00000 0.00000 0.00000 -0.32401 0.00000 0.00000 -0.32401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.518 0.000 0.000 574.518 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113967E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113967E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035263E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854016E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854016E-03 :DEN : DENSITY INTEGRALS = -12241.295883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77981 -0.77981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51989 -0.77981 -0.74008 v5,v5c,v5x -1.51989 -0.77981 -0.74008 :VZERY:v0,v0c,v0x -1.84197 -1.07954 -0.76242 v5,v5c,v5x -1.84197 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846895 -3.3846895 -3.3796866 -3.3796866 -3.3763490 :EIG00006: -3.3752670 -2.0034115 -2.0033952 -2.0033952 -2.0033852 :EIG00011: -2.0033852 -2.0033488 -2.0025187 -2.0024550 -2.0023918 :EIG00016: -2.0023076 -1.4609765 -0.4018948 -0.3579209 -0.3579209 :EIG00021: -0.3150779 -0.1766910 0.1965262 0.2982171 0.3117114 :EIG00026: 0.3117114 0.3519395 0.3781298 0.3781298 0.4543303 :EIG00031: 0.4583466 0.4971459 0.5175911 0.5175911 0.5410669 :EIG00036: 0.6198709 0.7191213 0.7257554 0.7257554 0.7897241 :EIG00041: 0.8521807 0.8796657 0.9022366 0.9595773 0.9595773 :EIG00046: 0.9782601 1.1288541 1.1330306 1.1330306 1.1675172 :EIG00051: 1.1894930 1.1950603 1.1958876 1.1958876 1.2329126 :EIG00056: 1.2329126 1.2870417 1.4078145 1.4078145 1.4771342 :EIG00061: 1.5350410 1.5642037 1.5783507 1.5903855 1.5903855 :EIG00066: 1.6492385 1.8969034 1.9007020 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303442 0.344904 2.00000000 :BAN00027: 27 0.318748 0.361834 2.00000000 :BAN00028: 28 0.335061 0.394349 2.00000000 :BAN00029: 29 0.367849 0.420251 2.00000000 :BAN00030: 30 0.402600 0.457575 2.00000000 :BAN00031: 31 0.411971 0.497241 2.00000000 :BAN00032: 32 0.425934 0.502783 2.00000000 :BAN00033: 33 0.449885 0.531556 1.94041771 :BAN00034: 34 0.462447 0.532304 1.86436975 :BAN00035: 35 0.479366 0.606011 0.12719999 :BAN00036: 36 0.486225 0.632971 0.06799975 :BAN00037: 37 0.561380 0.719121 0.00000000 :BAN00038: 38 0.568717 0.725755 0.00000000 :BAN00039: 39 0.688433 0.842966 0.00000000 :BAN00040: 40 0.754777 0.907264 0.00000000 :BAN00041: 41 0.839226 0.960707 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1990 0.3782 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.222759 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2793 1.2667 1.1809 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3154 6.1002 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.201810 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803206 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5722 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.287267 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430574186 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.188100172 = 26.1812418902 sum_i Sigma_oo(i)*n(i)/2= 81.9652818962 *n/2= 81.9389399519 :EORB -0.698360627942 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326120942 Ry :2S 001: 2S -431.308906424 Ry :2PP001: 2P* -406.201541175 Ry :2P 001: 2P -378.143620225 Ry :3S 001: 3S -90.233289918 Ry :3PP001: 3P* -79.700436407 Ry :3P 001: 3P -74.277007937 Ry :3DD001: 3D* -55.807613224 Ry :3D 001: 3D -54.651605924 Ry :4S 001: 4S -16.878562565 Ry :4PP001: 4P* -13.050470932 Ry :4P 001: 4P -11.920315362 Ry :4DD001: 4D* -5.670576073 Ry :4D 001: 4D -5.478509630 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280487850 Ry :2S 002: 2S -59.205120188 Ry :2PP002: 2P* -50.907288699 Ry :2P 002: 2P -49.989869632 Ry :3S 002: 3S -5.873811011 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.039 0.000 0.000 -453.039 :1S 003: 1S -860.107263345 Ry :2S 003: 2S -108.239912913 Ry :2PP003: 2P* -96.596443422 Ry :2P 003: 2P -93.909161653 Ry :3S 003: 3S -12.997106189 Ry :3PP003: 3P* -9.086077733 Ry :3P 003: 3P -8.717036605 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908717 0.000000 485343.552540 485746.461257 :RTO002: 2 6.067541 0.000000 15302.947900 15309.015441 :RTO003: 3 40.993006 0.000000 36570.168181 36611.161187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700039 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348449 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350408 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002236 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002985 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000459 :DIS : CHARGE DISTANCE ( 0.0002985 for atom 2 spin 1) 0.0001825 :BIG check (qbig,qrms,qtot) 0.995D-04 0.152D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66604 DISTAN 0.0001423 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003163 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 0.9834 Expected 0.0136 Next 0.0134 All 0.9802 :INFO : Bounds 0.502D-01 0.200D+00 0.748D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.928 RED 0.983 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.502D-01 0.134D-01 :DIRP : |BROYD|= 0.127D-04 |PRATT|= 0.147D-03 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.514D-04 |PRATT|= 0.739D-03 ANGLE= 21.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553106 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983288 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.479 0.000 0.000 121.479 partial forces TOTAL FORCE 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 0.000 121.479 partial forces TOTAL FORCE WITH 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 121.479000000 partial forces ------- Ba122.scf0 -------- --------- :ITE946:946. 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 = 0.17795E+00 :EFG001: EFG = -8.28738 *10**21 V / m**2 V20 TOT/SRF= -7.17708 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14369 0.00000 0.00000 4.14369 0.00000 0.00000 0.00000 4.14369 0.00000 0.00000 4.14369 0.00000 0.00000 0.00000 -8.28738 0.00000 0.00000 -8.28738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 1.00913 *10**21 V / m**2 V20 TOT/SRF= 0.87393 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50456 0.00000 0.00000 -0.50456 0.00000 0.00000 0.00000 -0.50456 0.00000 0.00000 -0.50456 0.00000 0.00000 0.00000 1.00913 0.00000 0.00000 1.00913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29691E+00 :EFG003: EFG = -0.32382 *10**21 V / m**2 V20 TOT/SRF= -0.28043 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16191 0.00000 0.00000 0.16191 0.00000 0.00000 0.00000 0.16191 0.00000 0.00000 0.16191 0.00000 0.00000 0.00000 -0.32382 0.00000 0.00000 -0.32382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.508 0.000 0.000 574.508 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113915E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113915E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035220E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035220E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854044E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854044E-03 :DEN : DENSITY INTEGRALS = -12241.295910 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77981 -0.77981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51989 -0.77981 -0.74008 v5,v5c,v5x -1.51989 -0.77981 -0.74008 :VZERY:v0,v0c,v0x -1.84197 -1.07955 -0.76242 v5,v5c,v5x -1.84197 -1.07955 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846891 -3.3846891 -3.3796862 -3.3796862 -3.3763495 :EIG00006: -3.3752675 -2.0034116 -2.0033954 -2.0033954 -2.0033854 :EIG00011: -2.0033854 -2.0033489 -2.0025188 -2.0024552 -2.0023919 :EIG00016: -2.0023078 -1.4609762 -0.4018945 -0.3579207 -0.3579207 :EIG00021: -0.3150778 -0.1766909 0.1965262 0.2982174 0.3117114 :EIG00026: 0.3117114 0.3519399 0.3781299 0.3781299 0.4543301 :EIG00031: 0.4583463 0.4971464 0.5175911 0.5175911 0.5410674 :EIG00036: 0.6198710 0.7191213 0.7257554 0.7257554 0.7897242 :EIG00041: 0.8521808 0.8796657 0.9022369 0.9595775 0.9595775 :EIG00046: 0.9782603 1.1288540 1.1330308 1.1330308 1.1675175 :EIG00051: 1.1894933 1.1950607 1.1958879 1.1958879 1.2329127 :EIG00056: 1.2329127 1.2870416 1.4078148 1.4078148 1.4771343 :EIG00061: 1.5350413 1.5642039 1.5783509 1.5903857 1.5903857 :EIG00066: 1.6492388 1.8969034 1.9007022 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303442 0.344904 2.00000000 :BAN00027: 27 0.318748 0.361834 2.00000000 :BAN00028: 28 0.335062 0.394349 2.00000000 :BAN00029: 29 0.367849 0.420252 2.00000000 :BAN00030: 30 0.402600 0.457575 2.00000000 :BAN00031: 31 0.411971 0.497242 2.00000000 :BAN00032: 32 0.425934 0.502783 2.00000000 :BAN00033: 33 0.449885 0.531556 1.94041803 :BAN00034: 34 0.462447 0.532304 1.86437250 :BAN00035: 35 0.479366 0.606011 0.12720024 :BAN00036: 36 0.486225 0.632971 0.06799942 :BAN00037: 37 0.561380 0.719121 0.00000000 :BAN00038: 38 0.568717 0.725755 0.00000000 :BAN00039: 39 0.688433 0.842966 0.00000000 :BAN00040: 40 0.754777 0.907264 0.00000000 :BAN00041: 41 0.839226 0.960707 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1990 0.3782 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.222794 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2793 1.2667 1.1809 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3154 6.1002 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.201524 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803207 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5722 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.287293 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430570908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.188100172 = 26.1812418902 sum_i Sigma_oo(i)*n(i)/2= 81.9652818962 *n/2= 81.9389399519 :EORB -0.698360627942 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326119949 Ry :2S 001: 2S -431.308905531 Ry :2PP001: 2P* -406.201540257 Ry :2P 001: 2P -378.143619316 Ry :3S 001: 3S -90.233289264 Ry :3PP001: 3P* -79.700435742 Ry :3P 001: 3P -74.277007283 Ry :3DD001: 3D* -55.807612538 Ry :3D 001: 3D -54.651605242 Ry :4S 001: 4S -16.878562134 Ry :4PP001: 4P* -13.050470506 Ry :4P 001: 4P -11.920314944 Ry :4DD001: 4D* -5.670575666 Ry :4D 001: 4D -5.478509225 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280487781 Ry :2S 002: 2S -59.205120024 Ry :2PP002: 2P* -50.907288542 Ry :2P 002: 2P -49.989869475 Ry :3S 002: 3S -5.873810901 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.031 0.000 0.000 -453.031 :1S 003: 1S -860.107263683 Ry :2S 003: 2S -108.239913220 Ry :2PP003: 2P* -96.596443737 Ry :2P 003: 2P -93.909161967 Ry :3S 003: 3S -12.997106338 Ry :3PP003: 3P* -9.086077880 Ry :3P 003: 3P -8.717036749 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908698 0.000000 485343.552490 485746.461188 :RTO002: 2 6.067541 0.000000 15302.947902 15309.015443 :RTO003: 3 40.993009 0.000000 36570.168230 36611.161239 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700034 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553106 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002224 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DIS : CHARGE DISTANCE ( 0.0002981 for atom 2 spin 1) 0.0001819 :BIG check (qbig,qrms,qtot) 0.994D-04 0.152D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66604 DISTAN 0.0001418 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003151 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 0.9965 Expected 0.0134 Next 0.0120 All 0.9962 :INFO : Bounds 0.503D-01 0.200D+00 0.834D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.937 RED 0.996 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.503D-01 0.120D-01 :DIRP : |BROYD|= 0.838D-04 |PRATT|= 0.148D-03 ANGLE= 46.5 DEGREES :DIRB : |BROYD|= 0.365D-03 |PRATT|= 0.739D-03 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024372 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983288 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.477 0.000 0.000 121.477 partial forces TOTAL FORCE 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 0.000 121.477 partial forces TOTAL FORCE WITH 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 121.477000000 partial forces ------- Ba122.scf0 -------- --------- :ITE947:947. 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 = 0.17795E+00 :EFG001: EFG = -8.28840 *10**21 V / m**2 V20 TOT/SRF= -7.17796 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14420 0.00000 0.00000 4.14420 0.00000 0.00000 0.00000 4.14420 0.00000 0.00000 4.14420 0.00000 0.00000 0.00000 -8.28840 0.00000 0.00000 -8.28840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 1.01031 *10**21 V / m**2 V20 TOT/SRF= 0.87495 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50515 0.00000 0.00000 -0.50515 0.00000 0.00000 0.00000 -0.50515 0.00000 0.00000 -0.50515 0.00000 0.00000 0.00000 1.01031 0.00000 0.00000 1.01031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.32246 *10**21 V / m**2 V20 TOT/SRF= -0.27926 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16123 0.00000 0.00000 0.16123 0.00000 0.00000 0.00000 0.16123 0.00000 0.00000 0.16123 0.00000 0.00000 0.00000 -0.32246 0.00000 0.00000 -0.32246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.412 0.000 0.000 574.412 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113601E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113601E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034938E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034938E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854238E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854238E-03 :DEN : DENSITY INTEGRALS = -12241.296063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77981 -0.77981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51990 -0.77981 -0.74008 v5,v5c,v5x -1.51990 -0.77981 -0.74008 :VZERY:v0,v0c,v0x -1.84197 -1.07955 -0.76242 v5,v5c,v5x -1.84197 -1.07955 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846862 -3.3846862 -3.3796833 -3.3796833 -3.3763537 :EIG00006: -3.3752717 -2.0034112 -2.0033954 -2.0033954 -2.0033854 :EIG00011: -2.0033854 -2.0033486 -2.0025184 -2.0024554 -2.0023915 :EIG00016: -2.0023079 -1.4609750 -0.4018934 -0.3579199 -0.3579199 :EIG00021: -0.3150768 -0.1766898 0.1965262 0.2982200 0.3117116 :EIG00026: 0.3117116 0.3519432 0.3781305 0.3781305 0.4543279 :EIG00031: 0.4583438 0.4971503 0.5175911 0.5175911 0.5410708 :EIG00036: 0.6198711 0.7191220 0.7257550 0.7257550 0.7897252 :EIG00041: 0.8521809 0.8796655 0.9022391 0.9595788 0.9595788 :EIG00046: 0.9782604 1.1288531 1.1330315 1.1330315 1.1675186 :EIG00051: 1.1894947 1.1950620 1.1958894 1.1958894 1.2329135 :EIG00056: 1.2329135 1.2870412 1.4078162 1.4078162 1.4771354 :EIG00061: 1.5350432 1.5642050 1.5783524 1.5903864 1.5903864 :EIG00066: 1.6492403 1.8969037 1.9007035 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303442 0.344905 2.00000000 :BAN00027: 27 0.318749 0.361836 2.00000000 :BAN00028: 28 0.335063 0.394349 2.00000000 :BAN00029: 29 0.367850 0.420254 2.00000000 :BAN00030: 30 0.402601 0.457573 2.00000000 :BAN00031: 31 0.411972 0.497245 2.00000000 :BAN00032: 32 0.425935 0.502783 2.00000000 :BAN00033: 33 0.449886 0.531556 1.94042077 :BAN00034: 34 0.462446 0.532304 1.86439426 :BAN00035: 35 0.479366 0.606011 0.12720293 :BAN00036: 36 0.486226 0.632971 0.06799697 :BAN00037: 37 0.561381 0.719122 0.00000000 :BAN00038: 38 0.568718 0.725755 0.00000000 :BAN00039: 39 0.688434 0.842967 0.00000000 :BAN00040: 40 0.754777 0.907265 0.00000000 :BAN00041: 41 0.839227 0.960707 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1990 0.3782 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.223051 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035730 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2793 1.2667 1.1809 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3154 6.1002 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.199291 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803209 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5722 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.287446 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430534154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.188100172 = 26.1812418902 sum_i Sigma_oo(i)*n(i)/2= 81.9652818962 *n/2= 81.9389399519 :EORB -0.698360627942 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326115255 Ry :2S 001: 2S -431.308901262 Ry :2PP001: 2P* -406.201535874 Ry :2P 001: 2P -378.143614971 Ry :3S 001: 3S -90.233286144 Ry :3PP001: 3P* -79.700432567 Ry :3P 001: 3P -74.277004164 Ry :3DD001: 3D* -55.807609256 Ry :3D 001: 3D -54.651601981 Ry :4S 001: 4S -16.878560195 Ry :4PP001: 4P* -13.050468595 Ry :4P 001: 4P -11.920313080 Ry :4DD001: 4D* -5.670573866 Ry :4D 001: 4D -5.478507439 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280489580 Ry :2S 002: 2S -59.205120541 Ry :2PP002: 2P* -50.907289212 Ry :2P 002: 2P -49.989870130 Ry :3S 002: 3S -5.873810419 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.968 0.000 0.000 -452.968 :1S 003: 1S -860.107263944 Ry :2S 003: 2S -108.239913477 Ry :2PP003: 2P* -96.596444006 Ry :2P 003: 2P -93.909162233 Ry :3S 003: 3S -12.997106244 Ry :3PP003: 3P* -9.086077781 Ry :3P 003: 3P -8.717036644 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908605 0.000000 485343.552237 485746.460842 :RTO002: 2 6.067539 0.000000 15302.947940 15309.015479 :RTO003: 3 40.993012 0.000000 36570.168550 36611.161562 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700013 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348443 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024002 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024372 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002165 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002982 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000437 :DIS : CHARGE DISTANCE ( 0.0002982 for atom 2 spin 1) 0.0001800 :BIG check (qbig,qrms,qtot) 0.994D-04 0.151D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66605 DISTAN 0.0001384 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003066 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 0.9744 Expected 0.0120 Next 0.0155 All 0.9730 :INFO : Bounds 0.517D-01 0.200D+00 0.645D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.947 RED 0.974 PRED 0.012 NEXT 0.016 :INFO : DMIXM and Projections 0.517D-01 0.155D-01 :DIRP : |BROYD|= 0.173D-04 |PRATT|= 0.148D-03 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.604D-04 |PRATT|= 0.739D-03 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553139 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350361 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983288 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.444 0.000 0.000 121.444 partial forces TOTAL FORCE 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 0.000 121.444 partial forces TOTAL FORCE WITH 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 121.444000000 partial forces ------- Ba122.scf0 -------- --------- :ITE948:948. 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 = 0.17795E+00 :EFG001: EFG = -8.28825 *10**21 V / m**2 V20 TOT/SRF= -7.17784 -0.04178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14413 0.00000 0.00000 4.14413 0.00000 0.00000 0.00000 4.14413 0.00000 0.00000 4.14413 0.00000 0.00000 0.00000 -8.28825 0.00000 0.00000 -8.28825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 1.01020 *10**21 V / m**2 V20 TOT/SRF= 0.87486 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50510 0.00000 0.00000 -0.50510 0.00000 0.00000 0.00000 -0.50510 0.00000 0.00000 -0.50510 0.00000 0.00000 0.00000 1.01020 0.00000 0.00000 1.01020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.32271 *10**21 V / m**2 V20 TOT/SRF= -0.27948 -0.00693 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16136 0.00000 0.00000 0.16136 0.00000 0.00000 0.00000 0.16136 0.00000 0.00000 0.16136 0.00000 0.00000 0.00000 -0.32271 0.00000 0.00000 -0.32271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.457 0.000 0.000 574.457 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113638E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035052E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035052E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854260E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854260E-03 :DEN : DENSITY INTEGRALS = -12241.296140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77981 -0.77981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07955 -1.07955 :VZERO:v0,v0c,v0x -1.51989 -0.77981 -0.74008 v5,v5c,v5x -1.51989 -0.77981 -0.74008 :VZERY:v0,v0c,v0x -1.84197 -1.07955 -0.76242 v5,v5c,v5x -1.84197 -1.07955 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846870 -3.3846870 -3.3796841 -3.3796841 -3.3763533 :EIG00006: -3.3752713 -2.0034110 -2.0033952 -2.0033952 -2.0033852 :EIG00011: -2.0033852 -2.0033484 -2.0025182 -2.0024551 -2.0023913 :EIG00016: -2.0023077 -1.4609739 -0.4018926 -0.3579187 -0.3579187 :EIG00021: -0.3150772 -0.1766900 0.1965261 0.2982191 0.3117111 :EIG00026: 0.3117111 0.3519419 0.3781300 0.3781300 0.4543280 :EIG00031: 0.4583437 0.4971491 0.5175908 0.5175908 0.5410696 :EIG00036: 0.6198720 0.7191220 0.7257553 0.7257553 0.7897251 :EIG00041: 0.8521815 0.8796654 0.9022384 0.9595790 0.9595790 :EIG00046: 0.9782616 1.1288532 1.1330326 1.1330326 1.1675197 :EIG00051: 1.1894952 1.1950630 1.1958901 1.1958901 1.2329134 :EIG00056: 1.2329134 1.2870417 1.4078162 1.4078162 1.4771351 :EIG00061: 1.5350431 1.5642050 1.5783519 1.5903869 1.5903869 :EIG00066: 1.6492405 1.8969036 1.9007031 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303441 0.344904 2.00000000 :BAN00027: 27 0.318749 0.361835 2.00000000 :BAN00028: 28 0.335062 0.394349 2.00000000 :BAN00029: 29 0.367849 0.420253 2.00000000 :BAN00030: 30 0.402600 0.457572 2.00000000 :BAN00031: 31 0.411972 0.497244 2.00000000 :BAN00032: 32 0.425934 0.502783 2.00000000 :BAN00033: 33 0.449886 0.531556 1.94042234 :BAN00034: 34 0.462446 0.532304 1.86439312 :BAN00035: 35 0.479365 0.606011 0.12720321 :BAN00036: 36 0.486226 0.632972 0.06799802 :BAN00037: 37 0.561380 0.719122 0.00000000 :BAN00038: 38 0.568717 0.725755 0.00000000 :BAN00039: 39 0.688434 0.842967 0.00000000 :BAN00040: 40 0.754778 0.907266 0.00000000 :BAN00041: 41 0.839227 0.960708 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072393 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3753 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1990 0.3782 0.0239 0.4471 :VZZ001: EFG INSIDE SPHERE 1 = -8.222987 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1764 0.0268 2.1247 4.3082 0.0000 1.2793 1.2667 1.1809 2.4496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2815 0.3693 0.3154 6.1002 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.199662 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803207 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5301 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5722 0.3162 0.0572 0.4209 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.287435 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430540445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.188100172 = 26.1812418902 sum_i Sigma_oo(i)*n(i)/2= 81.9652818962 *n/2= 81.9389399519 :EORB -0.698360627942 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326114386 Ry :2S 001: 2S -431.308900405 Ry :2PP001: 2P* -406.201535017 Ry :2P 001: 2P -378.143614114 Ry :3S 001: 3S -90.233285259 Ry :3PP001: 3P* -79.700431685 Ry :3P 001: 3P -74.277003279 Ry :3DD001: 3D* -55.807608378 Ry :3D 001: 3D -54.651601101 Ry :4S 001: 4S -16.878559199 Ry :4PP001: 4P* -13.050467594 Ry :4P 001: 4P -11.920312071 Ry :4DD001: 4D* -5.670572845 Ry :4D 001: 4D -5.478506415 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280487150 Ry :2S 002: 2S -59.205118902 Ry :2PP002: 2P* -50.907287444 Ry :2P 002: 2P -49.989868374 Ry :3S 002: 3S -5.873810762 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.994 0.000 0.000 -452.994 :1S 003: 1S -860.107263931 Ry :2S 003: 2S -108.239913464 Ry :2PP003: 2P* -96.596444000 Ry :2P 003: 2P -93.909162227 Ry :3S 003: 3S -12.997106026 Ry :3PP003: 3P* -9.086077563 Ry :3P 003: 3P -8.717036423 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908561 0.000000 485343.552252 485746.460813 :RTO002: 2 6.067550 0.000000 15302.947897 15309.015447 :RTO003: 3 40.993006 0.000000 36570.168481 36611.161487 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348502 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553139 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350361 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002146 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002921 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0002921 for atom 2 spin 1) 0.0001783 :BIG check (qbig,qrms,qtot) 0.974D-04 0.149D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66605 DISTAN 0.0001381 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0003062 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 0.9984 Expected 0.0155 Next 0.2465 All 0.9987 :INFO : Bounds 0.518D-01 0.200D+00 0.406D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.403 RED 0.998 PRED 0.016 NEXT 0.246 :INFO : DMIXM and Projections 0.518D-01 0.246D+00 :DIRP : |BROYD|= 0.309D-02 |PRATT|= 0.165D-03 ANGLE= 44.4 DEGREES :DIRB : |BROYD|= 0.126D-01 |PRATT|= 0.743D-03 ANGLE= 21.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349213 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024376 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983289 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.463 0.000 0.000 121.463 partial forces TOTAL FORCE 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 0.000 121.463 partial forces TOTAL FORCE WITH 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 121.463000000 partial forces ------- Ba122.scf0 -------- --------- :ITE949:949. 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 = 0.17801E+00 :EFG001: EFG = -8.32043 *10**21 V / m**2 V20 TOT/SRF= -7.20570 -0.04186 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16021 0.00000 0.00000 4.16021 0.00000 0.00000 0.00000 4.16021 0.00000 0.00000 4.16021 0.00000 0.00000 0.00000 -8.32043 0.00000 0.00000 -8.32043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51057E+00 :EFG002: EFG = 1.04890 *10**21 V / m**2 V20 TOT/SRF= 0.90837 -0.02986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52445 0.00000 0.00000 -0.52445 0.00000 0.00000 0.00000 -0.52445 0.00000 0.00000 -0.52445 0.00000 0.00000 0.00000 1.04890 0.00000 0.00000 1.04890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.28245 *10**21 V / m**2 V20 TOT/SRF= -0.24461 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14122 0.00000 0.00000 0.14122 0.00000 0.00000 0.00000 0.14122 0.00000 0.00000 0.14122 0.00000 0.00000 0.00000 -0.28245 0.00000 0.00000 -0.28245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 572.265 0.000 0.000 572.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3103823E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3103823E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027716E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4027716E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861247E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861247E-03 :DEN : DENSITY INTEGRALS = -12241.303107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77983 -0.77983 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51994 -0.77983 -0.74012 v5,v5c,v5x -1.51994 -0.77983 -0.74012 :VZERY:v0,v0c,v0x -1.84205 -1.07963 -0.76242 v5,v5c,v5x -1.84205 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845985 -3.3845985 -3.3795955 -3.3795955 -3.3764812 :EIG00006: -3.3753994 -2.0033913 -2.0033873 -2.0033873 -2.0033774 :EIG00011: -2.0033774 -2.0033287 -2.0024981 -2.0024520 -2.0023711 :EIG00016: -2.0023045 -1.4609145 -0.4018408 -0.3578711 -0.3578711 :EIG00021: -0.3150508 -0.1766582 0.1965253 0.2982906 0.3117096 :EIG00026: 0.3117096 0.3520331 0.3781425 0.3781425 0.4542601 :EIG00031: 0.4582629 0.4972643 0.5175881 0.5175881 0.5411691 :EIG00036: 0.6198927 0.7191448 0.7257505 0.7257505 0.7897569 :EIG00041: 0.8521952 0.8796578 0.9023010 0.9596236 0.9596236 :EIG00046: 0.9782878 1.1288265 1.1330738 1.1330738 1.1675748 :EIG00051: 1.1895486 1.1951224 1.1959491 1.1959491 1.2329380 :EIG00056: 1.2329380 1.2870383 1.4078620 1.4078620 1.4771653 :EIG00061: 1.5351036 1.5642407 1.5783950 1.5904187 1.5904187 :EIG00066: 1.6492916 1.8969102 1.9007389 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303441 0.344920 2.00000000 :BAN00027: 27 0.318764 0.361882 2.00000000 :BAN00028: 28 0.335089 0.394359 2.00000000 :BAN00029: 29 0.367872 0.420307 2.00000000 :BAN00030: 30 0.402624 0.457504 2.00000000 :BAN00031: 31 0.411988 0.497360 2.00000000 :BAN00032: 32 0.425945 0.502799 2.00000000 :BAN00033: 33 0.449910 0.531556 1.94037413 :BAN00034: 34 0.462413 0.532305 1.86474197 :BAN00035: 35 0.479346 0.606014 0.12710002 :BAN00036: 36 0.486253 0.632979 0.06778388 :BAN00037: 37 0.561400 0.719145 0.00000000 :BAN00038: 38 0.568746 0.725751 0.00000000 :BAN00039: 39 0.688454 0.842988 0.00000000 :BAN00040: 40 0.754804 0.907294 0.00000000 :BAN00041: 41 0.839252 0.960732 0.00000000 Energy to separate low and high energystates: 0.12972 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072291 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1989 0.3782 0.0239 0.4472 :VZZ001: EFG INSIDE SPHERE 1 = -8.230165 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035788 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4328 6.1765 0.0268 2.1247 4.3082 0.0000 1.2799 1.2659 1.1805 2.4502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2816 0.3693 0.3154 6.1002 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.131028 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803237 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5302 1.0597 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0176 -0.3578 9.9596 -2.0029 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0780 0.3126 1.5722 0.3162 0.0572 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.292416 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429204819 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.188100172 = 26.1812418902 sum_i Sigma_oo(i)*n(i)/2= 81.9652818962 *n/2= 81.9389399519 :EORB -0.698360627942 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325952701 Ry :2S 001: 2S -431.308752392 Ry :2PP001: 2P* -406.201383391 Ry :2P 001: 2P -378.143463692 Ry :3S 001: 3S -90.233173451 Ry :3PP001: 3P* -79.700318179 Ry :3P 001: 3P -74.276891494 Ry :3DD001: 3D* -55.807491525 Ry :3D 001: 3D -54.651484876 Ry :4S 001: 4S -16.878482193 Ry :4PP001: 4P* -13.050391328 Ry :4P 001: 4P -11.920237070 Ry :4DD001: 4D* -5.670499431 Ry :4D 001: 4D -5.478433341 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280484767 Ry :2S 002: 2S -59.205091497 Ry :2PP002: 2P* -50.907262238 Ry :2P 002: 2P -49.989842963 Ry :3S 002: 3S -5.873793590 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 451.456 0.000 0.000 -451.456 :1S 003: 1S -860.107263125 Ry :2S 003: 2S -108.239913718 Ry :2PP003: 2P* -96.596444526 Ry :2P 003: 2P -93.909162690 Ry :3S 003: 3S -12.997094667 Ry :3PP003: 3P* -9.086066100 Ry :3P 003: 3P -8.717024758 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905027 0.000000 485343.544588 485746.449615 :RTO002: 2 6.067683 0.000000 15302.948220 15309.015903 :RTO003: 3 40.993003 0.000000 36570.177546 36611.170549 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698966 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349026 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349213 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024376 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001847 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000347 :DIS : CHARGE DISTANCE ( 0.0001847 for atom 2 spin 1) 0.0001112 :BIG check (qbig,qrms,qtot) 0.616D-04 0.918D-04 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66637 DISTAN 0.0000969 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0000574 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 0.5133 Expected 0.2465 Next 0.9887 All 0.2297 :INFO : Bounds 0.104D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.857 RED 0.513 PRED 0.246 NEXT 0.989 :INFO : DMIXM and Projections 0.101D+00 0.989D+00 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.198D-03 ANGLE= 10.3 DEGREES :DIRB : |BROYD|= 0.329D-03 |PRATT|= 0.331D-03 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698657 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024416 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.983322 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 120.809 0.000 0.000 120.809 partial forces TOTAL FORCE 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 0.000 120.809 partial forces TOTAL FORCE WITH 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 120.809000000 partial forces ------- Ba122.scf0 -------- --------- :ITE950:950. 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 = 0.17803E+00 :EFG001: EFG = -8.31701 *10**21 V / m**2 V20 TOT/SRF= -7.20274 -0.04184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15850 0.00000 0.00000 4.15850 0.00000 0.00000 0.00000 4.15850 0.00000 0.00000 4.15850 0.00000 0.00000 0.00000 -8.31701 0.00000 0.00000 -8.31701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 1.05148 *10**21 V / m**2 V20 TOT/SRF= 0.91061 -0.02987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52574 0.00000 0.00000 -0.52574 0.00000 0.00000 0.00000 -0.52574 0.00000 0.00000 -0.52574 0.00000 0.00000 0.00000 1.05148 0.00000 0.00000 1.05148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.28432 *10**21 V / m**2 V20 TOT/SRF= -0.24622 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14216 0.00000 0.00000 0.14216 0.00000 0.00000 0.00000 0.14216 0.00000 0.00000 0.14216 0.00000 0.00000 0.00000 -0.28432 0.00000 0.00000 -0.28432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 572.977 0.000 0.000 572.977 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3104351E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3104351E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4028642E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4028642E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861706E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861706E-03 :DEN : DENSITY INTEGRALS = -12241.303500 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51992 -0.77980 -0.74012 v5,v5c,v5x -1.51992 -0.77980 -0.74012 :VZERY:v0,v0c,v0x -1.84204 -1.07963 -0.76242 v5,v5c,v5x -1.84204 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846054 -3.3846054 -3.3796023 -3.3796023 -3.3764951 :EIG00006: -3.3754133 -2.0033927 -2.0033879 -2.0033879 -2.0033779 :EIG00011: -2.0033779 -2.0033301 -2.0024995 -2.0024523 -2.0023726 :EIG00016: -2.0023049 -1.4608986 -0.4018314 -0.3578538 -0.3578538 :EIG00021: -0.3150606 -0.1766637 0.1965235 0.2982819 0.3116972 :EIG00026: 0.3116972 0.3520210 0.3781314 0.3781314 0.4542535 :EIG00031: 0.4582502 0.4972555 0.5175770 0.5175770 0.5411606 :EIG00036: 0.6199050 0.7191433 0.7257481 0.7257481 0.7897525 :EIG00041: 0.8522020 0.8796506 0.9022917 0.9596266 0.9596266 :EIG00046: 0.9783047 1.1288227 1.1330891 1.1330891 1.1675891 :EIG00051: 1.1895557 1.1951351 1.1959586 1.1959586 1.2329355 :EIG00056: 1.2329355 1.2870441 1.4078625 1.4078625 1.4771596 :EIG00061: 1.5351020 1.5642368 1.5783861 1.5904235 1.5904235 :EIG00066: 1.6492943 1.8969054 1.9007330 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303429 0.344914 2.00000000 :BAN00027: 27 0.318753 0.361874 2.00000000 :BAN00028: 28 0.335077 0.394345 2.00000000 :BAN00029: 29 0.367861 0.420295 2.00000000 :BAN00030: 30 0.402612 0.457491 2.00000000 :BAN00031: 31 0.411973 0.497351 2.00000000 :BAN00032: 32 0.425938 0.502801 2.00000000 :BAN00033: 33 0.449898 0.531545 1.94039029 :BAN00034: 34 0.462401 0.532293 1.86474822 :BAN00035: 35 0.479333 0.606015 0.12709088 :BAN00036: 36 0.486243 0.632980 0.06777061 :BAN00037: 37 0.561390 0.719143 0.00000000 :BAN00038: 38 0.568737 0.725748 0.00000000 :BAN00039: 39 0.688464 0.842986 0.00000000 :BAN00040: 40 0.754812 0.907304 0.00000000 :BAN00041: 41 0.839261 0.960738 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60101 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0249 1.6594 3.2964 0.0000 0.0389 0.0462 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3061 0.1875 0.3114 0.1993 0.3792 0.0240 0.4487 :VZZ001: EFG INSIDE SPHERE 1 = -8.191167 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032748 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1730 0.0268 2.1249 4.3082 0.0000 1.2806 1.2625 1.1827 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3696 0.3155 6.0968 0.4395 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.094363 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804723 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591410.0167 0.0102 0.5309 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5737 0.3163 0.0571 0.4215 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.340916 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.424039916 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449606413 = 26.1766351735 sum_i Sigma_oo(i)*n(i)/2= 81.9362575675 *n/2= 81.9042191215 :EORB -0.699598154162 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325951695 Ry :2S 001: 2S -431.308749073 Ry :2PP001: 2P* -406.201380608 Ry :2P 001: 2P -378.143460728 Ry :3S 001: 3S -90.233165148 Ry :3PP001: 3P* -79.700310115 Ry :3P 001: 3P -74.276883185 Ry :3DD001: 3D* -55.807483900 Ry :3D 001: 3D -54.651477163 Ry :4S 001: 4S -16.878468720 Ry :4PP001: 4P* -13.050377721 Ry :4P 001: 4P -11.920223255 Ry :4DD001: 4D* -5.670485287 Ry :4D 001: 4D -5.478419137 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280469056 Ry :2S 002: 2S -59.205082871 Ry :2PP002: 2P* -50.907252511 Ry :2P 002: 2P -49.989833339 Ry :3S 002: 3S -5.873801922 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 451.887 0.000 0.000 -451.887 :1S 003: 1S -860.107259709 Ry :2S 003: 2S -108.239911035 Ry :2PP003: 2P* -96.596441672 Ry :2P 003: 2P -93.909159861 Ry :3S 003: 3S -12.997095214 Ry :3PP003: 3P* -9.086066698 Ry :3P 003: 3P -8.717025425 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.923838 0.000000 485343.545740 485746.469578 :RTO002: 2 6.069171 0.000000 15302.947813 15309.016983 :RTO003: 3 40.998990 0.000000 36570.176631 36611.175621 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2521136 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0318626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698657 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024416 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004868 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013462 :DIS : CHARGE DISTANCE ( 0.0021501 for atom 2 spin 1) 0.0014959 :BIG check (qbig,qrms,qtot) 0.717D-03 0.114D-02 0.150D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66634 DISTAN 0.0002689 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004841 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 6.2779 Expected 0.9887 Next 0.1399 All 6.9728 :INFO : Bounds 0.506D-01 0.200D+00 0.715D+00 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.818 RED 6.278 PRED 0.989 NEXT 0.140 :INFO : DMIXM and Projections 0.506D-01 0.140D+00 :DIRP : |BROYD|= 0.864D-04 |PRATT|= 0.273D-03 ANGLE= 101.0 DEGREES :DIRB : |BROYD|= 0.329D-03 |PRATT|= 0.115D-02 ANGLE= 66.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349153 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.979139 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.090 0.000 0.000 121.090 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 0.000 121.090 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 121.090000000 partial forces ------- Ba122.scf0 -------- --------- :ITE951:951. 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 = 0.17802E+00 :EFG001: EFG = -8.31841 *10**21 V / m**2 V20 TOT/SRF= -7.20396 -0.04185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15921 0.00000 0.00000 4.15921 0.00000 0.00000 0.00000 4.15921 0.00000 0.00000 4.15921 0.00000 0.00000 0.00000 -8.31841 0.00000 0.00000 -8.31841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51055E+00 :EFG002: EFG = 1.04974 *10**21 V / m**2 V20 TOT/SRF= 0.90910 -0.02987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52487 0.00000 0.00000 -0.52487 0.00000 0.00000 0.00000 -0.52487 0.00000 0.00000 -0.52487 0.00000 0.00000 0.00000 1.04974 0.00000 0.00000 1.04974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.28400 *10**21 V / m**2 V20 TOT/SRF= -0.24595 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14200 0.00000 0.00000 0.14200 0.00000 0.00000 0.00000 0.14200 0.00000 0.00000 0.14200 0.00000 0.00000 0.00000 -0.28400 0.00000 0.00000 -0.28400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 572.766 0.000 0.000 572.766 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3104190E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3104190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4028239E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4028239E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861348E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861348E-03 :DEN : DENSITY INTEGRALS = -12241.303034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77981 -0.77981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51993 -0.77981 -0.74012 v5,v5c,v5x -1.51993 -0.77981 -0.74012 :VZERY:v0,v0c,v0x -1.84204 -1.07963 -0.76242 v5,v5c,v5x -1.84204 -1.07963 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846105 -3.3846105 -3.3796075 -3.3796075 -3.3764939 :EIG00006: -3.3754120 -2.0033939 -2.0033894 -2.0033894 -2.0033794 :EIG00011: -2.0033794 -2.0033313 -2.0025007 -2.0024538 -2.0023738 :EIG00016: -2.0023064 -1.4609026 -0.4018336 -0.3578583 -0.3578583 :EIG00021: -0.3150582 -0.1766626 0.1965234 0.2982812 0.3116987 :EIG00026: 0.3116987 0.3520193 0.3781332 0.3781332 0.4542537 :EIG00031: 0.4582518 0.4972514 0.5175776 0.5175776 0.5411564 :EIG00036: 0.6199020 0.7191425 0.7257471 0.7257471 0.7897537 :EIG00041: 0.8521999 0.8796524 0.9022919 0.9596257 0.9596257 :EIG00046: 0.9783001 1.1288243 1.1330852 1.1330852 1.1675859 :EIG00051: 1.1895542 1.1951324 1.1959566 1.1959566 1.2329357 :EIG00056: 1.2329357 1.2870424 1.4078624 1.4078624 1.4771609 :EIG00061: 1.5351025 1.5642383 1.5783871 1.5904222 1.5904222 :EIG00066: 1.6492941 1.8969067 1.9007343 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303430 0.344915 2.00000000 :BAN00027: 27 0.318754 0.361874 2.00000000 :BAN00028: 28 0.335078 0.394347 2.00000000 :BAN00029: 29 0.367863 0.420293 2.00000000 :BAN00030: 30 0.402613 0.457492 2.00000000 :BAN00031: 31 0.411975 0.497347 2.00000000 :BAN00032: 32 0.425936 0.502799 2.00000000 :BAN00033: 33 0.449897 0.531546 1.94038904 :BAN00034: 34 0.462401 0.532294 1.86473930 :BAN00035: 35 0.479333 0.606013 0.12709408 :BAN00036: 36 0.486242 0.632978 0.06777543 :BAN00037: 37 0.561389 0.719142 0.00000000 :BAN00038: 38 0.568735 0.725747 0.00000000 :BAN00039: 39 0.688461 0.842986 0.00000000 :BAN00040: 40 0.754810 0.907301 0.00000000 :BAN00041: 41 0.839258 0.960736 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00838 :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 = 0.60101 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0249 1.6594 3.2964 0.0000 0.0389 0.0462 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3061 0.1875 0.3114 0.1993 0.3792 0.0240 0.4487 :VZZ001: EFG INSIDE SPHERE 1 = -8.191434 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032754 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1731 0.0268 2.1249 4.3082 0.0000 1.2806 1.2625 1.1828 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3696 0.3155 6.0968 0.4395 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.096391 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804720 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591410.0167 0.0102 0.5309 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0176 -0.3578 9.9596 -2.0029 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3130 1.5737 0.3163 0.0571 0.4215 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.340867 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.424121349 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449606413 = 26.1766351735 sum_i Sigma_oo(i)*n(i)/2= 81.9362575675 *n/2= 81.9042191215 :EORB -0.699598154162 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325947302 Ry :2S 001: 2S -431.308745894 Ry :2PP001: 2P* -406.201377158 Ry :2P 001: 2P -378.143457369 Ry :3S 001: 3S -90.233164445 Ry :3PP001: 3P* -79.700309293 Ry :3P 001: 3P -74.276882486 Ry :3DD001: 3D* -55.807482862 Ry :3D 001: 3D -54.651476169 Ry :4S 001: 4S -16.878470722 Ry :4PP001: 4P* -13.050379805 Ry :4P 001: 4P -11.920225457 Ry :4DD001: 4D* -5.670487706 Ry :4D 001: 4D -5.478421593 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280485552 Ry :2S 002: 2S -59.205096165 Ry :2PP002: 2P* -50.907266337 Ry :2P 002: 2P -49.989847115 Ry :3S 002: 3S -5.873805525 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 451.756 0.000 0.000 -451.756 :1S 003: 1S -860.107263711 Ry :2S 003: 2S -108.239914507 Ry :2PP003: 2P* -96.596445256 Ry :2P 003: 2P -93.909163430 Ry :3S 003: 3S -12.997096762 Ry :3PP003: 3P* -9.086068218 Ry :3P 003: 3P -8.717026904 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.923911 0.000000 485343.545136 485746.469048 :RTO002: 2 6.069126 0.000000 15302.948041 15309.017167 :RTO003: 3 40.998986 0.000000 36570.176967 36611.175953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2521028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0705056 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0318684 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039113 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349153 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021543 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013442 :DIS : CHARGE DISTANCE ( 0.0021543 for atom 2 spin 1) 0.0014980 :BIG check (qbig,qrms,qtot) 0.718D-03 0.115D-02 0.150D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66635 DISTAN 0.0002704 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004795 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 0.9982 Expected 0.1399 Next 0.1003 All 0.9915 :INFO : Bounds 0.510D-01 0.200D+00 0.997D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.776 RED 0.998 PRED 0.140 NEXT 0.100 :INFO : DMIXM and Projections 0.510D-01 0.100D+00 :DIRP : |BROYD|= 0.560D-03 |PRATT|= 0.274D-03 ANGLE= 74.6 DEGREES :DIRB : |BROYD|= 0.915D-03 |PRATT|= 0.115D-02 ANGLE= 99.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698453 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349297 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.979141 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.010 0.000 0.000 121.010 partial forces TOTAL FORCE 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 0.000 121.010 partial forces TOTAL FORCE WITH 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 121.010000000 partial forces ------- Ba122.scf0 -------- --------- :ITE952:952. 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 = 0.17803E+00 :EFG001: EFG = -8.30536 *10**21 V / m**2 V20 TOT/SRF= -7.19265 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15268 0.00000 0.00000 4.15268 0.00000 0.00000 0.00000 4.15268 0.00000 0.00000 4.15268 0.00000 0.00000 0.00000 -8.30536 0.00000 0.00000 -8.30536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51052E+00 :EFG002: EFG = 1.05445 *10**21 V / m**2 V20 TOT/SRF= 0.91318 -0.02988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52723 0.00000 0.00000 -0.52723 0.00000 0.00000 0.00000 -0.52723 0.00000 0.00000 -0.52723 0.00000 0.00000 0.00000 1.05445 0.00000 0.00000 1.05445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.29034 *10**21 V / m**2 V20 TOT/SRF= -0.25144 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14517 0.00000 0.00000 0.14517 0.00000 0.00000 0.00000 0.14517 0.00000 0.00000 0.14517 0.00000 0.00000 0.00000 -0.29034 0.00000 0.00000 -0.29034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.766 0.000 0.000 573.766 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106406E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106406E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031350E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862471E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862471E-03 :DEN : DENSITY INTEGRALS = -12241.304230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77978 -0.77978 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51989 -0.77978 -0.74011 v5,v5c,v5x -1.51989 -0.77978 -0.74011 :VZERY:v0,v0c,v0x -1.84203 -1.07961 -0.76242 v5,v5c,v5x -1.84203 -1.07961 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845912 -3.3845912 -3.3795880 -3.3795880 -3.3764863 :EIG00006: -3.3754045 -2.0033865 -2.0033789 -2.0033789 -2.0033689 :EIG00011: -2.0033689 -2.0033239 -2.0024934 -2.0024424 -2.0023665 :EIG00016: -2.0022950 -1.4608981 -0.4018347 -0.3578495 -0.3578495 :EIG00021: -0.3150698 -0.1766702 0.1965240 0.2982812 0.3116941 :EIG00026: 0.3116941 0.3520236 0.3781257 0.3781257 0.4542591 :EIG00031: 0.4582531 0.4972645 0.5175772 0.5175772 0.5411708 :EIG00036: 0.6199071 0.7191447 0.7257519 0.7257519 0.7897447 :EIG00041: 0.8522053 0.8796436 0.9022875 0.9596223 0.9596223 :EIG00046: 0.9783120 1.1288188 1.1330919 1.1330919 1.1675877 :EIG00051: 1.1895501 1.1951311 1.1959541 1.1959541 1.2329318 :EIG00056: 1.2329318 1.2870472 1.4078560 1.4078560 1.4771525 :EIG00061: 1.5350908 1.5642265 1.5783798 1.5904214 1.5904214 :EIG00066: 1.6492845 1.8969008 1.9007259 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303425 0.344907 2.00000000 :BAN00027: 27 0.318750 0.361871 2.00000000 :BAN00028: 28 0.335074 0.394341 2.00000000 :BAN00029: 29 0.367858 0.420298 2.00000000 :BAN00030: 30 0.402611 0.457494 2.00000000 :BAN00031: 31 0.411969 0.497360 2.00000000 :BAN00032: 32 0.425942 0.502803 2.00000000 :BAN00033: 33 0.449902 0.531544 1.94039207 :BAN00034: 34 0.462405 0.532292 1.86474767 :BAN00035: 35 0.479338 0.606019 0.12708889 :BAN00036: 36 0.486247 0.632986 0.06777137 :BAN00037: 37 0.561397 0.719145 0.00000000 :BAN00038: 38 0.568743 0.725752 0.00000000 :BAN00039: 39 0.688468 0.842986 0.00000000 :BAN00040: 40 0.754817 0.907306 0.00000000 :BAN00041: 41 0.839264 0.960740 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60101 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0249 1.6594 3.2964 0.0000 0.0389 0.0462 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3061 0.1875 0.3113 0.1993 0.3792 0.0240 0.4487 :VZZ001: EFG INSIDE SPHERE 1 = -8.189479 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4332 6.1730 0.0268 2.1249 4.3082 0.0000 1.2806 1.2624 1.1827 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3696 0.3155 6.0967 0.4395 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.092641 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804733 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591410.0167 0.0102 0.5309 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3130 1.5737 0.3163 0.0571 0.4215 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.340493 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.423748895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449606413 = 26.1766351735 sum_i Sigma_oo(i)*n(i)/2= 81.9362575675 *n/2= 81.9042191215 :EORB -0.699598154162 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326001155 Ry :2S 001: 2S -431.308790948 Ry :2PP001: 2P* -406.201424252 Ry :2P 001: 2P -378.143503773 Ry :3S 001: 3S -90.233190709 Ry :3PP001: 3P* -79.700336454 Ry :3P 001: 3P -74.276908736 Ry :3DD001: 3D* -55.807511670 Ry :3D 001: 3D -54.651504651 Ry :4S 001: 4S -16.878478050 Ry :4PP001: 4P* -13.050386635 Ry :4P 001: 4P -11.920231526 Ry :4DD001: 4D* -5.670492503 Ry :4D 001: 4D -5.478426164 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280416309 Ry :2S 002: 2S -59.205041124 Ry :2PP002: 2P* -50.907209154 Ry :2P 002: 2P -49.989790138 Ry :3S 002: 3S -5.873787656 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.430 0.000 0.000 -452.430 :1S 003: 1S -860.107236699 Ry :2S 003: 2S -108.239890602 Ry :2PP003: 2P* -96.596420614 Ry :2P 003: 2P -93.909138894 Ry :3S 003: 3S -12.997086219 Ry :3PP003: 3P* -9.086057848 Ry :3P 003: 3P -8.717016801 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.924349 0.000000 485343.549433 485746.473782 :RTO002: 2 6.069287 0.000000 15302.947068 15309.016355 :RTO003: 3 40.998934 0.000000 36570.174062 36611.172996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2522079 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0705056 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0318027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039245 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349297 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021824 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013502 :DIS : CHARGE DISTANCE ( 0.0021824 for atom 2 spin 1) 0.0015136 :BIG check (qbig,qrms,qtot) 0.727D-03 0.116D-02 0.151D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66627 DISTAN 0.0002615 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004961 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 1.0014 Expected 0.1003 Next 0.0965 All 1.0309 :INFO : Bounds 0.495D-01 0.200D+00 0.104D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 3.749 RED 1.001 PRED 0.100 NEXT 0.097 :INFO : DMIXM and Projections 0.495D-01 0.965D-01 :DIRP : |BROYD|= 0.953D-04 |PRATT|= 0.255D-03 ANGLE= 90.7 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.115D-02 ANGLE= 103.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.979123 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.336 0.000 0.000 121.336 partial forces TOTAL FORCE 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 0.000 121.336 partial forces TOTAL FORCE WITH 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 121.336000000 partial forces ------- Ba122.scf0 -------- --------- :ITE953:953. 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 = 0.17802E+00 :EFG001: EFG = -8.30302 *10**21 V / m**2 V20 TOT/SRF= -7.19062 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15151 0.00000 0.00000 4.15151 0.00000 0.00000 0.00000 4.15151 0.00000 0.00000 4.15151 0.00000 0.00000 0.00000 -8.30302 0.00000 0.00000 -8.30302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51053E+00 :EFG002: EFG = 1.05450 *10**21 V / m**2 V20 TOT/SRF= 0.91322 -0.02987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52725 0.00000 0.00000 -0.52725 0.00000 0.00000 0.00000 -0.52725 0.00000 0.00000 -0.52725 0.00000 0.00000 0.00000 1.05450 0.00000 0.00000 1.05450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.29103 *10**21 V / m**2 V20 TOT/SRF= -0.25204 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14551 0.00000 0.00000 0.14551 0.00000 0.00000 0.00000 0.14551 0.00000 0.00000 0.14551 0.00000 0.00000 0.00000 -0.29103 0.00000 0.00000 -0.29103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.567 0.000 0.000 573.567 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106766E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106766E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031723E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862570E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862570E-03 :DEN : DENSITY INTEGRALS = -12241.303850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51989 -0.77979 -0.74011 v5,v5c,v5x -1.51989 -0.77979 -0.74011 :VZERY:v0,v0c,v0x -1.84203 -1.07961 -0.76242 v5,v5c,v5x -1.84203 -1.07961 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845884 -3.3845884 -3.3795853 -3.3795853 -3.3764849 :EIG00006: -3.3754030 -2.0033855 -2.0033774 -2.0033774 -2.0033674 :EIG00011: -2.0033674 -2.0033229 -2.0024924 -2.0024407 -2.0023655 :EIG00016: -2.0022933 -1.4609049 -0.4018400 -0.3578562 -0.3578562 :EIG00021: -0.3150678 -0.1766696 0.1965240 0.2982839 0.3116963 :EIG00026: 0.3116963 0.3520277 0.3781277 0.3781277 0.4542594 :EIG00031: 0.4582548 0.4972681 0.5175791 0.5175791 0.5411741 :EIG00036: 0.6199011 0.7191446 0.7257515 0.7257515 0.7897446 :EIG00041: 0.8522023 0.8796432 0.9022899 0.9596198 0.9596198 :EIG00046: 0.9783058 1.1288184 1.1330857 1.1330857 1.1675812 :EIG00051: 1.1895456 1.1951243 1.1959491 1.1959491 1.2329315 :EIG00056: 1.2329315 1.2870440 1.4078544 1.4078544 1.4771533 :EIG00061: 1.5350884 1.5642256 1.5783812 1.5904182 1.5904182 :EIG00066: 1.6492801 1.8969022 1.9007269 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303427 0.344907 2.00000000 :BAN00027: 27 0.318753 0.361873 2.00000000 :BAN00028: 28 0.335077 0.394344 2.00000000 :BAN00029: 29 0.367860 0.420301 2.00000000 :BAN00030: 30 0.402614 0.457496 2.00000000 :BAN00031: 31 0.411973 0.497363 2.00000000 :BAN00032: 32 0.425944 0.502802 2.00000000 :BAN00033: 33 0.449905 0.531546 1.94038672 :BAN00034: 34 0.462407 0.532294 1.86475001 :BAN00035: 35 0.479340 0.606017 0.12709101 :BAN00036: 36 0.486249 0.632985 0.06777227 :BAN00037: 37 0.561399 0.719145 0.00000000 :BAN00038: 38 0.568745 0.725751 0.00000000 :BAN00039: 39 0.688463 0.842985 0.00000000 :BAN00040: 40 0.754813 0.907301 0.00000000 :BAN00041: 41 0.839260 0.960738 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0249 1.6594 3.2964 0.0000 0.0389 0.0462 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3061 0.1875 0.3114 0.1993 0.3792 0.0240 0.4487 :VZZ001: EFG INSIDE SPHERE 1 = -8.189522 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4332 6.1729 0.0268 2.1249 4.3082 0.0000 1.2806 1.2624 1.1827 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3696 0.3155 6.0967 0.4395 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.092384 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804736 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591410.0167 0.0102 0.5309 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3130 1.5737 0.3163 0.0571 0.4215 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.340438 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.423690084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449606413 = 26.1766351735 sum_i Sigma_oo(i)*n(i)/2= 81.9362575675 *n/2= 81.9042191215 :EORB -0.699598154162 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326013062 Ry :2S 001: 2S -431.308801819 Ry :2PP001: 2P* -406.201435367 Ry :2P 001: 2P -378.143514806 Ry :3S 001: 3S -90.233199433 Ry :3PP001: 3P* -79.700345277 Ry :3P 001: 3P -74.276917464 Ry :3DD001: 3D* -55.807520678 Ry :3D 001: 3D -54.651513623 Ry :4S 001: 4S -16.878485203 Ry :4PP001: 4P* -13.050393773 Ry :4P 001: 4P -11.920238625 Ry :4DD001: 4D* -5.670499574 Ry :4D 001: 4D -5.478433225 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280424315 Ry :2S 002: 2S -59.205046224 Ry :2PP002: 2P* -50.907214764 Ry :2P 002: 2P -49.989795702 Ry :3S 002: 3S -5.873785611 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.335 0.000 0.000 -452.335 :1S 003: 1S -860.107233766 Ry :2S 003: 2S -108.239887827 Ry :2PP003: 2P* -96.596417776 Ry :2P 003: 2P -93.909136066 Ry :3S 003: 3S -12.997084826 Ry :3PP003: 3P* -9.086056461 Ry :3P 003: 3P -8.717015438 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.924701 0.000000 485343.549838 485746.474538 :RTO002: 2 6.069247 0.000000 15302.947202 15309.016449 :RTO003: 3 40.998899 0.000000 36570.173750 36611.172650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2522486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0705198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0317718 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039279 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013529 :DIS : CHARGE DISTANCE ( 0.0022100 for atom 2 spin 1) 0.0015290 :BIG check (qbig,qrms,qtot) 0.737D-03 0.117D-02 0.153D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66625 DISTAN 0.0002627 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005005 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 1.0068 Expected 0.0965 Next 0.0959 All 1.0087 :INFO : Bounds 0.491D-01 0.200D+00 0.104D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.722 RED 1.007 PRED 0.097 NEXT 0.096 :INFO : DMIXM and Projections 0.491D-01 0.959D-01 :DIRP : |BROYD|= 0.682D-05 |PRATT|= 0.252D-03 ANGLE= 126.1 DEGREES :DIRB : |BROYD|= 0.279D-04 |PRATT|= 0.115D-02 ANGLE= 123.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698404 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349366 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.979116 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.232 0.000 0.000 121.232 partial forces TOTAL FORCE 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 0.000 121.232 partial forces TOTAL FORCE WITH 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 121.232000000 partial forces ------- Ba122.scf0 -------- --------- :ITE954:954. 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 = 0.17802E+00 :EFG001: EFG = -8.30312 *10**21 V / m**2 V20 TOT/SRF= -7.19071 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15156 0.00000 0.00000 4.15156 0.00000 0.00000 0.00000 4.15156 0.00000 0.00000 4.15156 0.00000 0.00000 0.00000 -8.30312 0.00000 0.00000 -8.30312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51053E+00 :EFG002: EFG = 1.05450 *10**21 V / m**2 V20 TOT/SRF= 0.91322 -0.02987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52725 0.00000 0.00000 -0.52725 0.00000 0.00000 0.00000 -0.52725 0.00000 0.00000 -0.52725 0.00000 0.00000 0.00000 1.05450 0.00000 0.00000 1.05450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29692E+00 :EFG003: EFG = -0.29103 *10**21 V / m**2 V20 TOT/SRF= -0.25204 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14551 0.00000 0.00000 0.14551 0.00000 0.00000 0.00000 0.14551 0.00000 0.00000 0.14551 0.00000 0.00000 0.00000 -0.29103 0.00000 0.00000 -0.29103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 573.545 0.000 0.000 573.545 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106747E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3106747E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031734E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862593E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3862593E-03 :DEN : DENSITY INTEGRALS = -12241.303809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51989 -0.77979 -0.74010 v5,v5c,v5x -1.51989 -0.77979 -0.74010 :VZERY:v0,v0c,v0x -1.84203 -1.07961 -0.76242 v5,v5c,v5x -1.84203 -1.07961 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845879 -3.3845879 -3.3795848 -3.3795848 -3.3764841 :EIG00006: -3.3754022 -2.0033865 -2.0033784 -2.0033784 -2.0033684 :EIG00011: -2.0033684 -2.0033239 -2.0024934 -2.0024418 -2.0023665 :EIG00016: -2.0022943 -1.4609051 -0.4018401 -0.3578565 -0.3578565 :EIG00021: -0.3150677 -0.1766697 0.1965239 0.2982842 0.3116967 :EIG00026: 0.3116967 0.3520283 0.3781280 0.3781280 0.4542598 :EIG00031: 0.4582554 0.4972686 0.5175796 0.5175796 0.5411746 :EIG00036: 0.6199008 0.7191444 0.7257515 0.7257515 0.7897446 :EIG00041: 0.8522021 0.8796435 0.9022902 0.9596198 0.9596198 :EIG00046: 0.9783054 1.1288186 1.1330854 1.1330854 1.1675810 :EIG00051: 1.1895456 1.1951242 1.1959491 1.1959491 1.2329315 :EIG00056: 1.2329315 1.2870436 1.4078545 1.4078545 1.4771534 :EIG00061: 1.5350885 1.5642257 1.5783814 1.5904182 1.5904182 :EIG00066: 1.6492800 1.8969024 1.9007271 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303428 0.344907 2.00000000 :BAN00027: 27 0.318753 0.361873 2.00000000 :BAN00028: 28 0.335077 0.394345 2.00000000 :BAN00029: 29 0.367860 0.420302 2.00000000 :BAN00030: 30 0.402614 0.457496 2.00000000 :BAN00031: 31 0.411973 0.497364 2.00000000 :BAN00032: 32 0.425944 0.502802 2.00000000 :BAN00033: 33 0.449906 0.531546 1.94038585 :BAN00034: 34 0.462408 0.532295 1.86474994 :BAN00035: 35 0.479341 0.606017 0.12709125 :BAN00036: 36 0.486250 0.632985 0.06777297 :BAN00037: 37 0.561400 0.719144 0.00000000 :BAN00038: 38 0.568746 0.725751 0.00000000 :BAN00039: 39 0.688463 0.842985 0.00000000 :BAN00040: 40 0.754813 0.907301 0.00000000 :BAN00041: 41 0.839259 0.960738 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00839 :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 = 0.60102 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0249 1.6594 3.2964 0.0000 0.0389 0.0462 0.0258 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3061 0.1875 0.3114 0.1993 0.3792 0.0240 0.4487 :VZZ001: EFG INSIDE SPHERE 1 = -8.189548 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4332 6.1729 0.0268 2.1249 4.3082 0.0000 1.2806 1.2624 1.1827 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3696 0.3155 6.0967 0.4395 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.092490 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804739 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591410.0167 0.0102 0.5309 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1061 -0.2322 0.0177 -0.3578 9.9596 -2.0029 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3130 1.5737 0.3163 0.0571 0.4215 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.340473 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.423696324 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449606413 = 26.1766351735 sum_i Sigma_oo(i)*n(i)/2= 81.9362575675 *n/2= 81.9042191215 :EORB -0.699598154162 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326012272 Ry :2S 001: 2S -431.308801203 Ry :2PP001: 2P* -406.201434711 Ry :2P 001: 2P -378.143514164 Ry :3S 001: 3S -90.233199154 Ry :3PP001: 3P* -79.700344982 Ry :3P 001: 3P -74.276917185 Ry :3DD001: 3D* -55.807520354 Ry :3D 001: 3D -54.651513305 Ry :4S 001: 4S -16.878485227 Ry :4PP001: 4P* -13.050393804 Ry :4P 001: 4P -11.920238668 Ry :4DD001: 4D* -5.670499636 Ry :4D 001: 4D -5.478433290 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280424187 Ry :2S 002: 2S -59.205045981 Ry :2PP002: 2P* -50.907214538 Ry :2P 002: 2P -49.989795474 Ry :3S 002: 3S -5.873785043 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.322 0.000 0.000 -452.322 :1S 003: 1S -860.107235628 Ry :2S 003: 2S -108.239889486 Ry :2PP003: 2P* -96.596419475 Ry :2P 003: 2P -93.909137759 Ry :3S 003: 3S -12.997085906 Ry :3PP003: 3P* -9.086057534 Ry :3P 003: 3P -8.717016499 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.924714 0.000000 485343.549765 485746.474478 :RTO002: 2 6.069241 0.000000 15302.947211 15309.016452 :RTO003: 3 40.998912 0.000000 36570.173750 36611.172662 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2522542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0705209 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0317661 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8039303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698404 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349366 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005198 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022144 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013557 :DIS : CHARGE DISTANCE ( 0.0022144 for atom 2 spin 1) 0.0015320 :BIG check (qbig,qrms,qtot) 0.738D-03 0.117D-02 0.153D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66626 DISTAN 0.0002633 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0005016 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 1.0021 Expected 0.0959 Next 0.0837 All 1.0022 :INFO : Bounds 0.489D-01 0.200D+00 0.119D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.698 RED 1.002 PRED 0.096 NEXT 0.084 :INFO : DMIXM and Projections 0.489D-01 0.837D-01 :DIRP : |BROYD|= 0.298D-03 |PRATT|= 0.250D-03 ANGLE= 51.0 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.115D-02 ANGLE= 56.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698365 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348986 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.979115 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.223 0.000 0.000 121.223 partial forces TOTAL FORCE 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 0.000 121.223 partial forces TOTAL FORCE WITH 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 121.223000000 partial forces ------- Ba122.scf0 -------- --------- :ITE955:955. 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 = 0.17804E+00 :EFG001: EFG = -8.30027 *10**21 V / m**2 V20 TOT/SRF= -7.18824 -0.04177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15013 0.00000 0.00000 4.15013 0.00000 0.00000 0.00000 4.15013 0.00000 0.00000 4.15013 0.00000 0.00000 0.00000 -8.30027 0.00000 0.00000 -8.30027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.05439 *10**21 V / m**2 V20 TOT/SRF= 0.91313 -0.02991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52719 0.00000 0.00000 -0.52719 0.00000 0.00000 0.00000 -0.52719 0.00000 0.00000 -0.52719 0.00000 0.00000 0.00000 1.05439 0.00000 0.00000 1.05439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.29051 *10**21 V / m**2 V20 TOT/SRF= -0.25159 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14526 0.00000 0.00000 0.14526 0.00000 0.00000 0.00000 0.14526 0.00000 0.00000 0.14526 0.00000 0.00000 0.00000 -0.29051 0.00000 0.00000 -0.29051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.680 0.000 0.000 574.680 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107310E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030979E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030979E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861460E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861460E-03 :DEN : DENSITY INTEGRALS = -12241.306032 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51985 -0.77974 -0.74011 v5,v5c,v5x -1.51985 -0.77974 -0.74011 :VZERY:v0,v0c,v0x -1.84202 -1.07960 -0.76242 v5,v5c,v5x -1.84202 -1.07960 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846121 -3.3846121 -3.3796088 -3.3796088 -3.3765193 :EIG00006: -3.3754374 -2.0033450 -2.0033354 -2.0033354 -2.0033254 :EIG00011: -2.0033254 -2.0032824 -2.0024519 -2.0023980 -2.0023250 :EIG00016: -2.0022506 -1.4608881 -0.4018304 -0.3578351 -0.3578351 :EIG00021: -0.3150722 -0.1766673 0.1965279 0.2982676 0.3116742 :EIG00026: 0.3116742 0.3519996 0.3781126 0.3781126 0.4542444 :EIG00031: 0.4582266 0.4972419 0.5175549 0.5175549 0.5411500 :EIG00036: 0.6199245 0.7191517 0.7257514 0.7257514 0.7897424 :EIG00041: 0.8522115 0.8796316 0.9022713 0.9596223 0.9596223 :EIG00046: 0.9783313 1.1288116 1.1331054 1.1331054 1.1675973 :EIG00051: 1.1895502 1.1951394 1.1959568 1.1959568 1.2329323 :EIG00056: 1.2329323 1.2870639 1.4078531 1.4078531 1.4771474 :EIG00061: 1.5350884 1.5642220 1.5783685 1.5904236 1.5904236 :EIG00066: 1.6492865 1.8968917 1.9007172 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303406 0.344903 2.00000000 :BAN00027: 27 0.318733 0.361861 2.00000000 :BAN00028: 28 0.335056 0.394313 2.00000000 :BAN00029: 29 0.367844 0.420273 2.00000000 :BAN00030: 30 0.402591 0.457467 2.00000000 :BAN00031: 31 0.411941 0.497337 2.00000000 :BAN00032: 32 0.425929 0.502806 2.00000000 :BAN00033: 33 0.449876 0.531522 1.94042966 :BAN00034: 34 0.462380 0.532270 1.86475054 :BAN00035: 35 0.479308 0.606021 0.12707829 :BAN00036: 36 0.486226 0.632988 0.06774151 :BAN00037: 37 0.561376 0.719152 0.00000000 :BAN00038: 38 0.568722 0.725751 0.00000000 :BAN00039: 39 0.688481 0.842978 0.00000000 :BAN00040: 40 0.754827 0.907320 0.00000000 :BAN00041: 41 0.839276 0.960749 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60100 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0249 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3061 0.1875 0.3113 0.1993 0.3792 0.0240 0.4487 :VZZ001: EFG INSIDE SPHERE 1 = -8.188287 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032936 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4332 6.1732 0.0268 2.1249 4.3083 0.0000 1.2806 1.2625 1.1827 2.4474 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3696 0.3155 6.0969 0.4395 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.088084 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804630 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591310.0167 0.0102 0.5308 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3130 1.5736 0.3163 0.0571 0.4214 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.339024 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.423497780 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449606413 = 26.1766351735 sum_i Sigma_oo(i)*n(i)/2= 81.9362575675 *n/2= 81.9042191215 :EORB -0.699598154162 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326032797 Ry :2S 001: 2S -431.308815279 Ry :2PP001: 2P* -406.201450214 Ry :2P 001: 2P -378.143529181 Ry :3S 001: 3S -90.233200786 Ry :3PP001: 3P* -79.700347208 Ry :3P 001: 3P -74.276918819 Ry :3DD001: 3D* -55.807523633 Ry :3D 001: 3D -54.651516372 Ry :4S 001: 4S -16.878475437 Ry :4PP001: 4P* -13.050383726 Ry :4P 001: 4P -11.920228149 Ry :4DD001: 4D* -5.670488335 Ry :4D 001: 4D -5.478421856 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280419616 Ry :2S 002: 2S -59.205049590 Ry :2PP002: 2P* -50.907216850 Ry :2P 002: 2P -49.989797910 Ry :3S 002: 3S -5.873811715 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.992 0.000 0.000 -452.992 :1S 003: 1S -860.107160347 Ry :2S 003: 2S -108.239822401 Ry :2PP003: 2P* -96.596350834 Ry :2P 003: 2P -93.909069327 Ry :3S 003: 3S -12.997041044 Ry :3PP003: 3P* -9.086012973 Ry :3P 003: 3P -8.716972395 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.923721 0.000000 485343.552525 485746.476247 :RTO002: 2 6.069554 0.000000 15302.946651 15309.016205 :RTO003: 3 40.998395 0.000000 36570.174059 36611.172454 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2519656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320497 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8038220 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698365 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348986 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025057 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004697 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019913 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012255 :DIS : CHARGE DISTANCE ( 0.0019913 for atom 2 spin 1) 0.0013807 :BIG check (qbig,qrms,qtot) 0.664D-03 0.106D-02 0.138D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66617 DISTAN 0.0002390 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004500 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 0.9026 Expected 0.0837 Next 0.0925 All 0.8977 :INFO : Bounds 0.545D-01 0.200D+00 0.108D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.672 RED 0.903 PRED 0.084 NEXT 0.092 :INFO : DMIXM and Projections 0.545D-01 0.925D-01 :DIRP : |BROYD|= 0.309D-04 |PRATT|= 0.251D-03 ANGLE= 37.2 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.115D-02 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348930 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025115 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.979179 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.688 0.000 0.000 121.688 partial forces TOTAL FORCE 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 0.000 121.688 partial forces TOTAL FORCE WITH 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 121.688000000 partial forces ------- Ba122.scf0 -------- --------- :ITE956:956. 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 = 0.17804E+00 :EFG001: EFG = -8.29949 *10**21 V / m**2 V20 TOT/SRF= -7.18757 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14975 0.00000 0.00000 4.14975 0.00000 0.00000 0.00000 4.14975 0.00000 0.00000 4.14975 0.00000 0.00000 0.00000 -8.29949 0.00000 0.00000 -8.29949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51048E+00 :EFG002: EFG = 1.05404 *10**21 V / m**2 V20 TOT/SRF= 0.91283 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52702 0.00000 0.00000 -0.52702 0.00000 0.00000 0.00000 -0.52702 0.00000 0.00000 -0.52702 0.00000 0.00000 0.00000 1.05404 0.00000 0.00000 1.05404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29693E+00 :EFG003: EFG = -0.29069 *10**21 V / m**2 V20 TOT/SRF= -0.25175 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14535 0.00000 0.00000 0.14535 0.00000 0.00000 0.00000 0.14535 0.00000 0.00000 0.14535 0.00000 0.00000 0.00000 -0.29069 0.00000 0.00000 -0.29069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.757 0.000 0.000 574.757 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107420E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3107420E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030983E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3861329E-03 :DEN : DENSITY INTEGRALS = -12241.306156 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51985 -0.77974 -0.74011 v5,v5c,v5x -1.51985 -0.77974 -0.74011 :VZERY:v0,v0c,v0x -1.84202 -1.07960 -0.76242 v5,v5c,v5x -1.84202 -1.07960 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846158 -3.3846158 -3.3796125 -3.3796125 -3.3765234 :EIG00006: -3.3754415 -2.0033433 -2.0033335 -2.0033335 -2.0033235 :EIG00011: -2.0033235 -2.0032807 -2.0024502 -2.0023961 -2.0023233 :EIG00016: -2.0022487 -1.4608851 -0.4018285 -0.3578318 -0.3578318 :EIG00021: -0.3150730 -0.1766672 0.1965279 0.2982651 0.3116714 :EIG00026: 0.3116714 0.3519956 0.3781106 0.3781106 0.4542424 :EIG00031: 0.4582231 0.4972379 0.5175519 0.5175519 0.5411462 :EIG00036: 0.6199272 0.7191519 0.7257510 0.7257510 0.7897422 :EIG00041: 0.8522128 0.8796303 0.9022690 0.9596229 0.9596229 :EIG00046: 0.9783345 1.1288109 1.1331085 1.1331085 1.1676004 :EIG00051: 1.1895517 1.1951423 1.1959589 1.1959589 1.2329322 :EIG00056: 1.2329322 1.2870656 1.4078535 1.4078535 1.4771469 :EIG00061: 1.5350886 1.5642219 1.5783668 1.5904246 1.5904246 :EIG00066: 1.6492876 1.8968910 1.9007162 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303404 0.344902 2.00000000 :BAN00027: 27 0.318730 0.361859 2.00000000 :BAN00028: 28 0.335053 0.394310 2.00000000 :BAN00029: 29 0.367842 0.420269 2.00000000 :BAN00030: 30 0.402587 0.457463 2.00000000 :BAN00031: 31 0.411937 0.497333 2.00000000 :BAN00032: 32 0.425926 0.502806 2.00000000 :BAN00033: 33 0.449872 0.531519 1.94043464 :BAN00034: 34 0.462376 0.532267 1.86475001 :BAN00035: 35 0.479304 0.606021 0.12707680 :BAN00036: 36 0.486223 0.632988 0.06773855 :BAN00037: 37 0.561373 0.719152 0.00000000 :BAN00038: 38 0.568719 0.725751 0.00000000 :BAN00039: 39 0.688483 0.842978 0.00000000 :BAN00040: 40 0.754828 0.907322 0.00000000 :BAN00041: 41 0.839278 0.960750 0.00000000 Energy to separate low and high energystates: 0.12969 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60099 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2046 0.0249 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3061 0.1875 0.3113 0.1993 0.3792 0.0240 0.4487 :VZZ001: EFG INSIDE SPHERE 1 = -8.188157 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4332 6.1732 0.0268 2.1249 4.3083 0.0000 1.2806 1.2625 1.1827 2.4474 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3408 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3696 0.3155 6.0969 0.4395 0.0205 0.3564 :VZZ002: EFG INSIDE SPHERE 2 = 1.087868 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804619 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591310.0167 0.0102 0.5308 1.0605 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3130 1.5736 0.3163 0.0571 0.4214 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.338898 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.423547507 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449606413 = 26.1766351735 sum_i Sigma_oo(i)*n(i)/2= 81.9362575675 *n/2= 81.9042191215 :EORB -0.699598154162 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326029781 Ry :2S 001: 2S -431.308812111 Ry :2PP001: 2P* -406.201447083 Ry :2P 001: 2P -378.143526038 Ry :3S 001: 3S -90.233197310 Ry :3PP001: 3P* -79.700343746 Ry :3P 001: 3P -74.276915346 Ry :3DD001: 3D* -55.807520197 Ry :3D 001: 3D -54.651512931 Ry :4S 001: 4S -16.878471906 Ry :4PP001: 4P* -13.050380207 Ry :4P 001: 4P -11.920224641 Ry :4DD001: 4D* -5.670484867 Ry :4D 001: 4D -5.478418393 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280420829 Ry :2S 002: 2S -59.205051194 Ry :2PP002: 2P* -50.907218380 Ry :2P 002: 2P -49.989799447 Ry :3S 002: 3S -5.873815425 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.039 0.000 0.000 -453.039 :1S 003: 1S -860.107159137 Ry :2S 003: 2S -108.239821170 Ry :2PP003: 2P* -96.596349624 Ry :2P 003: 2P -93.909068114 Ry :3S 003: 3S -12.997039198 Ry :3PP003: 3P* -9.086011127 Ry :3P 003: 3P -8.716970539 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.923502 0.000000 485343.552554 485746.476056 :RTO002: 2 6.069589 0.000000 15302.946604 15309.016193 :RTO003: 3 40.998353 0.000000 36570.174121 36611.172474 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2519283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0704496 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0320843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8038107 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348930 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025115 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019638 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012094 :DIS : CHARGE DISTANCE ( 0.0019638 for atom 2 spin 1) 0.0013617 :BIG check (qbig,qrms,qtot) 0.655D-03 0.104D-02 0.136D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66616 DISTAN 0.0002362 :CHARG: CLM CHARGE TOTAL 6.83095 DISTAN 0.0004438 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 0.9872 Expected 0.0925 Next 0.0496 All 0.9863 :INFO : Bounds 0.553D-01 0.200D+00 0.202D+01 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 3.647 RED 0.987 PRED 0.092 NEXT 0.050 :INFO : DMIXM and Projections 0.553D-01 0.496D-01 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.250D-03 ANGLE= 44.3 DEGREES :DIRB : |BROYD|= 0.407D-02 |PRATT|= 0.115D-02 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698436 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347494 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026794 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.979187 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.718 0.000 0.000 121.718 partial forces TOTAL FORCE 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 0.000 121.718 partial forces TOTAL FORCE WITH 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 121.718000000 partial forces ------- Ba122.scf0 -------- --------- :ITE957:957. 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 = 0.17811E+00 :EFG001: EFG = -8.26398 *10**21 V / m**2 V20 TOT/SRF= -7.15682 -0.04164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13199 0.00000 0.00000 4.13199 0.00000 0.00000 0.00000 4.13199 0.00000 0.00000 4.13199 0.00000 0.00000 0.00000 -8.26398 0.00000 0.00000 -8.26398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.04263 *10**21 V / m**2 V20 TOT/SRF= 0.90295 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52132 0.00000 0.00000 -0.52132 0.00000 0.00000 0.00000 -0.52132 0.00000 0.00000 -0.52132 0.00000 0.00000 0.00000 1.04263 0.00000 0.00000 1.04263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.30497 *10**21 V / m**2 V20 TOT/SRF= -0.26412 -0.00704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15249 0.00000 0.00000 0.15249 0.00000 0.00000 0.00000 0.15249 0.00000 0.00000 0.15249 0.00000 0.00000 0.00000 -0.30497 0.00000 0.00000 -0.30497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.064 0.000 0.000 577.064 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112919E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112919E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034599E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858169E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858169E-03 :DEN : DENSITY INTEGRALS = -12241.309066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77960 -0.77960 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51970 -0.77960 -0.74010 v5,v5c,v5x -1.51970 -0.77960 -0.74010 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847113 -3.3847113 -3.3797079 -3.3797079 -3.3766132 :EIG00006: -3.3755313 -2.0033167 -2.0033001 -2.0033001 -2.0032901 :EIG00011: -2.0032901 -2.0032540 -2.0024233 -2.0023602 -2.0022964 :EIG00016: -2.0022128 -1.4607999 -0.4017755 -0.3577399 -0.3577399 :EIG00021: -0.3151041 -0.1766715 0.1965250 0.2981930 0.3115945 :EIG00026: 0.3115945 0.3518826 0.3780529 0.3780529 0.4541970 :EIG00031: 0.4581389 0.4971290 0.5174716 0.5174716 0.5410442 :EIG00036: 0.6199999 0.7191525 0.7257426 0.7257426 0.7897292 :EIG00041: 0.8522509 0.8795903 0.9022010 0.9596353 0.9596353 :EIG00046: 0.9784256 1.1287940 1.1331981 1.1331981 1.1676866 :EIG00051: 1.1895930 1.1952225 1.1960166 1.1960166 1.2329244 :EIG00056: 1.2329244 1.2871100 1.4078595 1.4078595 1.4771268 :EIG00061: 1.5350844 1.5642132 1.5783144 1.5904536 1.5904536 :EIG00066: 1.6493109 1.8968716 1.9006813 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303330 0.344879 2.00000000 :BAN00027: 27 0.318658 0.361808 2.00000000 :BAN00028: 28 0.334974 0.394208 2.00000000 :BAN00029: 29 0.367781 0.420163 2.00000000 :BAN00030: 30 0.402503 0.457376 2.00000000 :BAN00031: 31 0.411831 0.497224 2.00000000 :BAN00032: 32 0.425866 0.502810 2.00000000 :BAN00033: 33 0.449768 0.531437 1.94056791 :BAN00034: 34 0.462288 0.532185 1.86471214 :BAN00035: 35 0.479203 0.606023 0.12704125 :BAN00036: 36 0.486141 0.632992 0.06767870 :BAN00037: 37 0.561287 0.719153 0.00000000 :BAN00038: 38 0.568632 0.725743 0.00000000 :BAN00039: 39 0.688539 0.842967 0.00000000 :BAN00040: 40 0.754871 0.907377 0.00000000 :BAN00041: 41 0.839331 0.960787 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60092 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072595 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3060 0.1875 0.3113 0.1991 0.3791 0.0239 0.4487 :VZZ001: EFG INSIDE SPHERE 1 = -8.183051 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4332 6.1740 0.0268 2.1249 4.3083 0.0000 1.2808 1.2627 1.1827 2.4478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3696 0.3154 6.0977 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.086790 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804338 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591010.0167 0.0102 0.5307 1.0603 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5733 0.3163 0.0571 0.4213 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.335492 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425148794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449606413 = 26.1766351735 sum_i Sigma_oo(i)*n(i)/2= 81.9362575675 *n/2= 81.9042191215 :EORB -0.699598154162 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325951461 Ry :2S 001: 2S -431.308728471 Ry :2PP001: 2P* -406.201364836 Ry :2P 001: 2P -378.143443329 Ry :3S 001: 3S -90.233101007 Ry :3PP001: 3P* -79.700248012 Ry :3P 001: 3P -74.276819100 Ry :3DD001: 3D* -55.807425586 Ry :3D 001: 3D -54.651418119 Ry :4S 001: 4S -16.878370356 Ry :4PP001: 4P* -13.050278983 Ry :4P 001: 4P -11.920123625 Ry :4DD001: 4D* -5.670385039 Ry :4D 001: 4D -5.478318687 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280415526 Ry :2S 002: 2S -59.205062932 Ry :2PP002: 2P* -50.907227098 Ry :2P 002: 2P -49.989808469 Ry :3S 002: 3S -5.873904694 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.518 0.000 0.000 -454.518 :1S 003: 1S -860.107164910 Ry :2S 003: 2S -108.239821291 Ry :2PP003: 2P* -96.596351310 Ry :2P 003: 2P -93.909069605 Ry :3S 003: 3S -12.997007849 Ry :3PP003: 3P* -9.085979629 Ry :3P 003: 3P -8.716938464 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917519 0.000000 485343.554132 485746.471651 :RTO002: 2 6.070599 0.000000 15302.944795 15309.015394 :RTO003: 3 40.997308 0.000000 36570.173246 36611.170554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2510104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0329491 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8035295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698436 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347494 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026794 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002804 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012600 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007764 :DIS : CHARGE DISTANCE ( 0.0012600 for atom 2 spin 1) 0.0008706 :BIG check (qbig,qrms,qtot) 0.420D-03 0.668D-03 0.871D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0001558 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002855 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 0.6516 Expected 0.0496 Next 0.0772 All 0.6439 :INFO : Bounds 0.858D-01 0.200D+00 0.130D+01 0.858D-01 :DIRM : MEMORY 8/8 RESCALE 3.617 RED 0.652 PRED 0.050 NEXT 0.077 :INFO : DMIXM and Projections 0.858D-01 0.772D-01 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.254D-03 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.390D-03 |PRATT|= 0.115D-02 ANGLE= 49.4 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347320 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.979380 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.546 0.000 0.000 122.546 partial forces TOTAL FORCE 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 0.000 122.546 partial forces TOTAL FORCE WITH 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 122.546000000 partial forces ------- Ba122.scf0 -------- --------- :ITE958:958. 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 = 0.17812E+00 :EFG001: EFG = -8.26088 *10**21 V / m**2 V20 TOT/SRF= -7.15413 -0.04163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13044 0.00000 0.00000 4.13044 0.00000 0.00000 0.00000 4.13044 0.00000 0.00000 4.13044 0.00000 0.00000 0.00000 -8.26088 0.00000 0.00000 -8.26088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.04140 *10**21 V / m**2 V20 TOT/SRF= 0.90187 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52070 0.00000 0.00000 -0.52070 0.00000 0.00000 0.00000 -0.52070 0.00000 0.00000 -0.52070 0.00000 0.00000 0.00000 1.04140 0.00000 0.00000 1.04140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.30679 *10**21 V / m**2 V20 TOT/SRF= -0.26568 -0.00704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15339 0.00000 0.00000 0.15339 0.00000 0.00000 0.00000 0.15339 0.00000 0.00000 0.15339 0.00000 0.00000 0.00000 -0.30679 0.00000 0.00000 -0.30679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.139 0.000 0.000 577.139 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113375E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035000E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035000E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857817E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3857817E-03 :DEN : DENSITY INTEGRALS = -12241.309665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77960 -0.77960 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07957 -1.07957 :VZERO:v0,v0c,v0x -1.51970 -0.77960 -0.74010 v5,v5c,v5x -1.51970 -0.77960 -0.74010 :VZERY:v0,v0c,v0x -1.84199 -1.07957 -0.76242 v5,v5c,v5x -1.84199 -1.07957 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847212 -3.3847212 -3.3797178 -3.3797178 -3.3766214 :EIG00006: -3.3755395 -2.0033087 -2.0032917 -2.0032917 -2.0032818 :EIG00011: -2.0032818 -2.0032461 -2.0024153 -2.0023517 -2.0022884 :EIG00016: -2.0022043 -1.4607937 -0.4017709 -0.3577335 -0.3577335 :EIG00021: -0.3151045 -0.1766699 0.1965250 0.2981870 0.3115887 :EIG00026: 0.3115887 0.3518725 0.3780493 0.3780493 0.4541926 :EIG00031: 0.4581315 0.4971185 0.5174649 0.5174649 0.5410342 :EIG00036: 0.6200051 0.7191530 0.7257424 0.7257424 0.7897295 :EIG00041: 0.8522539 0.8795877 0.9021959 0.9596365 0.9596365 :EIG00046: 0.9784320 1.1287934 1.1332045 1.1332045 1.1676931 :EIG00051: 1.1895960 1.1952288 1.1960211 1.1960211 1.2329248 :EIG00056: 1.2329248 1.2871134 1.4078603 1.4078603 1.4771265 :EIG00061: 1.5350846 1.5642138 1.5783111 1.5904557 1.5904557 :EIG00066: 1.6493127 1.8968711 1.9006792 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303324 0.344879 2.00000000 :BAN00027: 27 0.318652 0.361804 2.00000000 :BAN00028: 28 0.334968 0.394200 2.00000000 :BAN00029: 29 0.367777 0.420153 2.00000000 :BAN00030: 30 0.402496 0.457368 2.00000000 :BAN00031: 31 0.411823 0.497213 2.00000000 :BAN00032: 32 0.425861 0.502810 2.00000000 :BAN00033: 33 0.449758 0.531431 1.94057960 :BAN00034: 34 0.462281 0.532179 1.86470808 :BAN00035: 35 0.479194 0.606023 0.12703875 :BAN00036: 36 0.486133 0.632992 0.06767356 :BAN00037: 37 0.561279 0.719153 0.00000000 :BAN00038: 38 0.568624 0.725742 0.00000000 :BAN00039: 39 0.688543 0.842967 0.00000000 :BAN00040: 40 0.754874 0.907381 0.00000000 :BAN00041: 41 0.839334 0.960791 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2044 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3060 0.1875 0.3113 0.1991 0.3791 0.0239 0.4487 :VZZ001: EFG INSIDE SPHERE 1 = -8.182693 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4332 6.1741 0.0268 2.1249 4.3083 0.0000 1.2808 1.2627 1.1827 2.4478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3696 0.3154 6.0978 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.087088 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.804306 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.591010.0167 0.0102 0.5307 1.0603 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0028 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3129 1.5733 0.3163 0.0571 0.4213 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.335264 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425182310 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449606413 = 26.1766351735 sum_i Sigma_oo(i)*n(i)/2= 81.9362575675 *n/2= 81.9042191215 :EORB -0.699598154162 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325940734 Ry :2S 001: 2S -431.308718373 Ry :2PP001: 2P* -406.201354613 Ry :2P 001: 2P -378.143433150 Ry :3S 001: 3S -90.233091950 Ry :3PP001: 3P* -79.700238904 Ry :3P 001: 3P -74.276810045 Ry :3DD001: 3D* -55.807416395 Ry :3D 001: 3D -54.651408946 Ry :4S 001: 4S -16.878362518 Ry :4PP001: 4P* -13.050271198 Ry :4P 001: 4P -11.920115907 Ry :4DD001: 4D* -5.670377481 Ry :4D 001: 4D -5.478311152 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280419137 Ry :2S 002: 2S -59.205066825 Ry :2PP002: 2P* -50.907230876 Ry :2P 002: 2P -49.989812259 Ry :3S 002: 3S -5.873913723 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.569 0.000 0.000 -454.569 :1S 003: 1S -860.107154860 Ry :2S 003: 2S -108.239812412 Ry :2PP003: 2P* -96.596342285 Ry :2P 003: 2P -93.909060600 Ry :3S 003: 3S -12.996999339 Ry :3PP003: 3P* -9.085971132 Ry :3P 003: 3P -8.716929974 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917086 0.000000 485343.553841 485746.470927 :RTO002: 2 6.070682 0.000000 15302.944699 15309.015382 :RTO003: 3 40.997146 0.000000 36570.172983 36611.170129 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2509251 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0330338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8034972 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347320 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011899 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007297 :DIS : CHARGE DISTANCE ( 0.0011899 for atom 2 spin 1) 0.0008211 :BIG check (qbig,qrms,qtot) 0.397D-03 0.630D-03 0.821D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66608 DISTAN 0.0001475 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0002688 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 0.9442 Expected 0.0772 Next 0.0854 All 0.9421 :INFO : Bounds 0.911D-01 0.200D+00 0.117D+01 0.911D-01 :DIRM : MEMORY 8/8 RESCALE 4.014 RED 0.944 PRED 0.077 NEXT 0.085 :INFO : DMIXM and Projections 0.911D-01 0.854D-01 :DIRP : |BROYD|= 0.195D-02 |PRATT|= 0.283D-03 ANGLE= 37.1 DEGREES :DIRB : |BROYD|= 0.663D-02 |PRATT|= 0.115D-02 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698327 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344445 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.979400 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.570 0.000 0.000 122.570 partial forces TOTAL FORCE 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 0.000 122.570 partial forces TOTAL FORCE WITH 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 122.570000000 partial forces ------- Ba122.scf0 -------- --------- :ITE959:959. 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 = 0.17822E+00 :EFG001: EFG = -8.20589 *10**21 V / m**2 V20 TOT/SRF= -7.10651 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10294 0.00000 0.00000 4.10294 0.00000 0.00000 0.00000 4.10294 0.00000 0.00000 4.10294 0.00000 0.00000 0.00000 -8.20589 0.00000 0.00000 -8.20589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51011E+00 :EFG002: EFG = 1.02448 *10**21 V / m**2 V20 TOT/SRF= 0.88722 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51224 0.00000 0.00000 -0.51224 0.00000 0.00000 0.00000 -0.51224 0.00000 0.00000 -0.51224 0.00000 0.00000 0.00000 1.02448 0.00000 0.00000 1.02448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34069 *10**21 V / m**2 V20 TOT/SRF= -0.29505 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17035 0.00000 0.00000 0.17035 0.00000 0.00000 0.00000 0.17035 0.00000 0.00000 0.17035 0.00000 0.00000 0.00000 -0.34069 0.00000 0.00000 -0.34069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.429 0.000 0.000 579.429 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121727E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121727E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043307E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852640E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852640E-03 :DEN : DENSITY INTEGRALS = -12241.320742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51952 -0.77945 -0.74007 v5,v5c,v5x -1.51952 -0.77945 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848769 -3.3848769 -3.3798734 -3.3798734 -3.3767531 :EIG00006: -3.3756712 -2.0031755 -2.0031508 -2.0031508 -2.0031408 :EIG00011: -2.0031408 -2.0031128 -2.0022809 -2.0022085 -2.0021541 :EIG00016: -2.0020611 -1.4606770 -0.4016867 -0.3576095 -0.3576095 :EIG00021: -0.3151230 -0.1766488 0.1965265 0.2980825 0.3114852 :EIG00026: 0.3114852 0.3516995 0.3779813 0.3779813 0.4541244 :EIG00031: 0.4580081 0.4969446 0.5173505 0.5173505 0.5408713 :EIG00036: 0.6201056 0.7191620 0.7257421 0.7257421 0.7897285 :EIG00041: 0.8523135 0.8795390 0.9021037 0.9596593 0.9596593 :EIG00046: 0.9785570 1.1287811 1.1333256 1.1333256 1.1678124 :EIG00051: 1.1896509 1.1953430 1.1961026 1.1961026 1.2329282 :EIG00056: 1.2329282 1.2871785 1.4078716 1.4078716 1.4771130 :EIG00061: 1.5350840 1.5642181 1.5782500 1.5904957 1.5904957 :EIG00066: 1.6493441 1.8968582 1.9006367 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303226 0.344863 2.00000000 :BAN00027: 27 0.318555 0.361740 2.00000000 :BAN00028: 28 0.334861 0.394054 2.00000000 :BAN00029: 29 0.367701 0.419991 2.00000000 :BAN00030: 30 0.402374 0.457239 2.00000000 :BAN00031: 31 0.411669 0.497039 2.00000000 :BAN00032: 32 0.425772 0.502818 2.00000000 :BAN00033: 33 0.449601 0.531317 1.94078397 :BAN00034: 34 0.462150 0.532065 1.86463896 :BAN00035: 35 0.479041 0.606025 0.12699073 :BAN00036: 36 0.486009 0.633001 0.06758634 :BAN00037: 37 0.561149 0.719162 0.00000000 :BAN00038: 38 0.568492 0.725742 0.00000000 :BAN00039: 39 0.688619 0.842961 0.00000000 :BAN00040: 40 0.754935 0.907456 0.00000000 :BAN00041: 41 0.839408 0.960851 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0388 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1875 0.3112 0.1989 0.3790 0.0239 0.4487 :VZZ001: EFG INSIDE SPHERE 1 = -8.175370 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035330 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4333 6.1753 0.0268 2.1249 4.3084 0.0000 1.2809 1.2631 1.1828 2.4484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3697 0.3153 6.0990 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.090900 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803778 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590510.0167 0.0102 0.5305 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0784 0.3128 1.5728 0.3162 0.0571 0.4212 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.331447 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425645237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449606413 = 26.1766351735 sum_i Sigma_oo(i)*n(i)/2= 81.9362575675 *n/2= 81.9042191215 :EORB -0.699598154162 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325781628 Ry :2S 001: 2S -431.308565533 Ry :2PP001: 2P* -406.201200646 Ry :2P 001: 2P -378.143279578 Ry :3S 001: 3S -90.232947455 Ry :3PP001: 3P* -79.700093992 Ry :3P 001: 3P -74.276665560 Ry :3DD001: 3D* -55.807270880 Ry :3D 001: 3D -54.651263576 Ry :4S 001: 4S -16.878227590 Ry :4PP001: 4P* -13.050136793 Ry :4P 001: 4P -11.919982105 Ry :4DD001: 4D* -5.670245368 Ry :4D 001: 4D -5.478179266 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280421237 Ry :2S 002: 2S -59.205087787 Ry :2PP002: 2P* -50.907247660 Ry :2P 002: 2P -49.989829458 Ry :3S 002: 3S -5.874055489 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.049 0.000 0.000 -456.049 :1S 003: 1S -860.106976950 Ry :2S 003: 2S -108.239655967 Ry :2PP003: 2P* -96.596182998 Ry :2P 003: 2P -93.908901705 Ry :3S 003: 3S -12.996856006 Ry :3PP003: 3P* -9.085828111 Ry :3P 003: 3P -8.716787200 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.909668 0.000000 485343.551327 485746.460995 :RTO002: 2 6.072228 0.000000 15302.942289 15309.014517 :RTO003: 3 40.994532 0.000000 36570.167026 36611.161558 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344437 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698327 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344445 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000464 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000402 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000360 :DIS : CHARGE DISTANCE ( 0.0000464 for atom 1 spin 1) 0.0000398 :BIG check (qbig,qrms,qtot) 0.155D-04 0.283D-04 0.398D-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 15.66631 DISTAN 0.0000296 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0000166 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 0.1483 Expected 0.0854 Next 0.9079 All 0.0748 :INFO : Bounds 0.182D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.592 RED 0.148 PRED 0.085 NEXT 0.908 :INFO : DMIXM and Projections 0.110D+00 0.908D+00 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.615D-04 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.212D-03 |PRATT|= 0.104D-03 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698319 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344388 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.979719 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.380 0.000 0.000 123.380 partial forces TOTAL FORCE 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 0.000 123.380 partial forces TOTAL FORCE WITH 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 123.380000000 partial forces ------- Ba122.scf0 -------- --------- :ITE960:960. 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 = 0.17823E+00 :EFG001: EFG = -8.20731 *10**21 V / m**2 V20 TOT/SRF= -7.10773 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10365 0.00000 0.00000 4.10365 0.00000 0.00000 0.00000 4.10365 0.00000 0.00000 4.10365 0.00000 0.00000 0.00000 -8.20731 0.00000 0.00000 -8.20731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51011E+00 :EFG002: EFG = 1.02565 *10**21 V / m**2 V20 TOT/SRF= 0.88824 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51283 0.00000 0.00000 -0.51283 0.00000 0.00000 0.00000 -0.51283 0.00000 0.00000 -0.51283 0.00000 0.00000 0.00000 1.02565 0.00000 0.00000 1.02565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34281 *10**21 V / m**2 V20 TOT/SRF= -0.29688 -0.00708 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17140 0.00000 0.00000 0.17140 0.00000 0.00000 0.00000 0.17140 0.00000 0.00000 0.17140 0.00000 0.00000 0.00000 -0.34281 0.00000 0.00000 -0.34281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.540 0.000 0.000 579.540 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121541E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121541E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043838E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043838E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852734E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852734E-03 :DEN : DENSITY INTEGRALS = -12241.321242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51952 -0.77945 -0.74007 v5,v5c,v5x -1.51952 -0.77945 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848773 -3.3848773 -3.3798737 -3.3798737 -3.3767500 :EIG00006: -3.3756681 -2.0031733 -2.0031490 -2.0031490 -2.0031390 :EIG00011: -2.0031390 -2.0031106 -2.0022786 -2.0022068 -2.0021517 :EIG00016: -2.0020595 -1.4606737 -0.4016831 -0.3576063 -0.3576063 :EIG00021: -0.3151233 -0.1766483 0.1965270 0.2980816 0.3114859 :EIG00026: 0.3114859 0.3516982 0.3779818 0.3779818 0.4541261 :EIG00031: 0.4580096 0.4969434 0.5173516 0.5173516 0.5408704 :EIG00036: 0.6201084 0.7191620 0.7257439 0.7257439 0.7897295 :EIG00041: 0.8523161 0.8795407 0.9021034 0.9596613 0.9596613 :EIG00046: 0.9785603 1.1287831 1.1333281 1.1333281 1.1678149 :EIG00051: 1.1896527 1.1953458 1.1961047 1.1961047 1.2329294 :EIG00056: 1.2329294 1.2871801 1.4078724 1.4078724 1.4771133 :EIG00061: 1.5350851 1.5642193 1.5782507 1.5904974 1.5904974 :EIG00066: 1.6493456 1.8968587 1.9006371 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303227 0.344864 2.00000000 :BAN00027: 27 0.318555 0.361740 2.00000000 :BAN00028: 28 0.334861 0.394055 2.00000000 :BAN00029: 29 0.367701 0.419991 2.00000000 :BAN00030: 30 0.402374 0.457240 2.00000000 :BAN00031: 31 0.411669 0.497038 2.00000000 :BAN00032: 32 0.425772 0.502819 2.00000000 :BAN00033: 33 0.449601 0.531317 1.94078525 :BAN00034: 34 0.462151 0.532065 1.86463522 :BAN00035: 35 0.479043 0.606026 0.12699034 :BAN00036: 36 0.486010 0.633003 0.06758920 :BAN00037: 37 0.561150 0.719162 0.00000000 :BAN00038: 38 0.568493 0.725744 0.00000000 :BAN00039: 39 0.688622 0.842963 0.00000000 :BAN00040: 40 0.754937 0.907458 0.00000000 :BAN00041: 41 0.839411 0.960853 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1987 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204912 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4332 6.1762 0.0268 2.1247 4.3084 0.0000 1.2777 1.2594 1.1813 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3151 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.926365 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5305 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3126 1.5724 0.3160 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.353050 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428616564 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2168794401 = 26.1859422668 sum_i Sigma_oo(i)*n(i)/2= 81.9948097736 *n/2= 82.0210268537 :EORB -0.70619670625 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325775931 Ry :2S 001: 2S -431.308561234 Ry :2PP001: 2P* -406.201196020 Ry :2P 001: 2P -378.143275062 Ry :3S 001: 3S -90.232945887 Ry :3PP001: 3P* -79.700092300 Ry :3P 001: 3P -74.276663976 Ry :3DD001: 3D* -55.807268961 Ry :3D 001: 3D -54.651261699 Ry :4S 001: 4S -16.878226935 Ry :4PP001: 4P* -13.050136074 Ry :4P 001: 4P -11.919981341 Ry :4DD001: 4D* -5.670244399 Ry :4D 001: 4D -5.478178274 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280411783 Ry :2S 002: 2S -59.205080249 Ry :2PP002: 2P* -50.907239710 Ry :2P 002: 2P -49.989821544 Ry :3S 002: 3S -5.874054487 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.093 0.000 0.000 -456.093 :1S 003: 1S -860.106969569 Ry :2S 003: 2S -108.239650654 Ry :2PP003: 2P* -96.596177354 Ry :2P 003: 2P -93.908896103 Ry :3S 003: 3S -12.996853864 Ry :3PP003: 3P* -9.085825983 Ry :3P 003: 3P -8.716785125 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897567 0.000000 485343.550975 485746.448542 :RTO002: 2 6.071847 0.000000 15302.942204 15309.014051 :RTO003: 3 40.992808 0.000000 36570.166420 36611.159229 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695210 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698319 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344388 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008741 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004084 :DIS : CHARGE DISTANCE ( 0.0008741 for atom 2 spin 1) 0.0005595 :BIG check (qbig,qrms,qtot) 0.291D-03 0.438D-03 0.560D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66638 DISTAN 0.0001992 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004961 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 21.6772 Expected 0.9079 Next 0.0396 All 24.2944 :INFO : Bounds 0.551D-01 0.200D+00 0.253D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.641 RED 21.677 PRED 0.908 NEXT 0.040 :INFO : DMIXM and Projections 0.551D-01 0.396D-01 :DIRP : |BROYD|= 0.740D-04 |PRATT|= 0.210D-03 ANGLE= 103.3 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.126D-02 ANGLE= 100.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552723 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698332 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989376 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.447 0.000 0.000 123.447 partial forces TOTAL FORCE 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 0.000 123.447 partial forces TOTAL FORCE WITH 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 123.447000000 partial forces ------- Ba122.scf0 -------- --------- :ITE961:961. 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 = 0.17823E+00 :EFG001: EFG = -8.20736 *10**21 V / m**2 V20 TOT/SRF= -7.10778 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10368 0.00000 0.00000 4.10368 0.00000 0.00000 0.00000 4.10368 0.00000 0.00000 4.10368 0.00000 0.00000 0.00000 -8.20736 0.00000 0.00000 -8.20736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51012E+00 :EFG002: EFG = 1.02496 *10**21 V / m**2 V20 TOT/SRF= 0.88764 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51248 0.00000 0.00000 -0.51248 0.00000 0.00000 0.00000 -0.51248 0.00000 0.00000 -0.51248 0.00000 0.00000 0.00000 1.02496 0.00000 0.00000 1.02496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.34121 *10**21 V / m**2 V20 TOT/SRF= -0.29550 -0.00708 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17061 0.00000 0.00000 0.17061 0.00000 0.00000 0.00000 0.17061 0.00000 0.00000 0.17061 0.00000 0.00000 0.00000 -0.34121 0.00000 0.00000 -0.34121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.446 0.000 0.000 579.446 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121512E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121512E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043397E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043397E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852690E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852690E-03 :DEN : DENSITY INTEGRALS = -12241.320835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51952 -0.77945 -0.74007 v5,v5c,v5x -1.51952 -0.77945 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07958 -0.76240 v5,v5c,v5x -1.84198 -1.07958 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848765 -3.3848765 -3.3798729 -3.3798729 -3.3767506 :EIG00006: -3.3756687 -2.0031763 -2.0031520 -2.0031520 -2.0031420 :EIG00011: -2.0031420 -2.0031137 -2.0022817 -2.0022098 -2.0021549 :EIG00016: -2.0020624 -1.4606762 -0.4016855 -0.3576089 -0.3576089 :EIG00021: -0.3151229 -0.1766487 0.1965267 0.2980827 0.3114864 :EIG00026: 0.3114864 0.3516999 0.3779821 0.3779821 0.4541257 :EIG00031: 0.4580098 0.4969449 0.5173519 0.5173519 0.5408716 :EIG00036: 0.6201062 0.7191618 0.7257428 0.7257428 0.7897291 :EIG00041: 0.8523142 0.8795404 0.9021043 0.9596602 0.9596602 :EIG00046: 0.9785575 1.1287823 1.1333259 1.1333259 1.1678129 :EIG00051: 1.1896516 1.1953438 1.1961032 1.1961032 1.2329287 :EIG00056: 1.2329287 1.2871787 1.4078721 1.4078721 1.4771133 :EIG00061: 1.5350849 1.5642189 1.5782509 1.5904963 1.5904963 :EIG00066: 1.6493449 1.8968586 1.9006374 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303228 0.344863 2.00000000 :BAN00027: 27 0.318556 0.361741 2.00000000 :BAN00028: 28 0.334861 0.394056 2.00000000 :BAN00029: 29 0.367702 0.419992 2.00000000 :BAN00030: 30 0.402375 0.457241 2.00000000 :BAN00031: 31 0.411670 0.497039 2.00000000 :BAN00032: 32 0.425772 0.502818 2.00000000 :BAN00033: 33 0.449602 0.531318 1.94078302 :BAN00034: 34 0.462151 0.532066 1.86463710 :BAN00035: 35 0.479043 0.606026 0.12699109 :BAN00036: 36 0.486010 0.633001 0.06758878 :BAN00037: 37 0.561150 0.719162 0.00000000 :BAN00038: 38 0.568493 0.725743 0.00000000 :BAN00039: 39 0.688620 0.842962 0.00000000 :BAN00040: 40 0.754935 0.907456 0.00000000 :BAN00041: 41 0.839409 0.960852 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1987 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.205059 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036105 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4332 6.1762 0.0268 2.1247 4.3084 0.0000 1.2777 1.2594 1.1813 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3151 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.925934 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803372 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5305 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3126 1.5724 0.3160 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.352956 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428680481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2168794401 = 26.1859422668 sum_i Sigma_oo(i)*n(i)/2= 81.9948097736 *n/2= 82.0210268537 :EORB -0.70619670625 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325778368 Ry :2S 001: 2S -431.308563104 Ry :2PP001: 2P* -406.201198021 Ry :2P 001: 2P -378.143277019 Ry :3S 001: 3S -90.232946720 Ry :3PP001: 3P* -79.700093178 Ry :3P 001: 3P -74.276664818 Ry :3DD001: 3D* -55.807269923 Ry :3D 001: 3D -54.651262646 Ry :4S 001: 4S -16.878227732 Ry :4PP001: 4P* -13.050136916 Ry :4P 001: 4P -11.919982226 Ry :4DD001: 4D* -5.670245422 Ry :4D 001: 4D -5.478179315 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280418176 Ry :2S 002: 2S -59.205085234 Ry :2PP002: 2P* -50.907244983 Ry :2P 002: 2P -49.989826791 Ry :3S 002: 3S -5.874054349 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.045 0.000 0.000 -456.045 :1S 003: 1S -860.106977000 Ry :2S 003: 2S -108.239656531 Ry :2PP003: 2P* -96.596183488 Ry :2P 003: 2P -93.908902203 Ry :3S 003: 3S -12.996857079 Ry :3PP003: 3P* -9.085829179 Ry :3P 003: 3P -8.716788274 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897544 0.000000 485343.551066 485746.448610 :RTO002: 2 6.071823 0.000000 15302.942286 15309.014109 :RTO003: 3 40.992831 0.000000 36570.166893 36611.159724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490780 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695255 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552723 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698332 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008581 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004044 :DIS : CHARGE DISTANCE ( 0.0008581 for atom 2 spin 1) 0.0005507 :BIG check (qbig,qrms,qtot) 0.286D-03 0.430D-03 0.551D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66634 DISTAN 0.0001998 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004964 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 1.0018 Expected 0.0396 Next 0.0285 All 1.0007 :INFO : Bounds 0.550D-01 0.200D+00 0.350D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.680 RED 1.002 PRED 0.040 NEXT 0.029 :INFO : DMIXM and Projections 0.550D-01 0.285D-01 :DIRP : |BROYD|= 0.202D-03 |PRATT|= 0.213D-03 ANGLE= 69.5 DEGREES :DIRB : |BROYD|= 0.353D-03 |PRATT|= 0.126D-02 ANGLE= 77.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344386 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029995 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989372 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.401 0.000 0.000 123.401 partial forces TOTAL FORCE 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 0.000 123.401 partial forces TOTAL FORCE WITH 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 123.401000000 partial forces ------- Ba122.scf0 -------- --------- :ITE962:962. 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 = 0.17824E+00 :EFG001: EFG = -8.20890 *10**21 V / m**2 V20 TOT/SRF= -7.10912 -0.04149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10445 0.00000 0.00000 4.10445 0.00000 0.00000 0.00000 4.10445 0.00000 0.00000 4.10445 0.00000 0.00000 0.00000 -8.20890 0.00000 0.00000 -8.20890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51011E+00 :EFG002: EFG = 1.02874 *10**21 V / m**2 V20 TOT/SRF= 0.89092 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51437 0.00000 0.00000 -0.51437 0.00000 0.00000 0.00000 -0.51437 0.00000 0.00000 -0.51437 0.00000 0.00000 0.00000 1.02874 0.00000 0.00000 1.02874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34537 *10**21 V / m**2 V20 TOT/SRF= -0.29910 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17268 0.00000 0.00000 0.17268 0.00000 0.00000 0.00000 0.17268 0.00000 0.00000 0.17268 0.00000 0.00000 0.00000 -0.34537 0.00000 0.00000 -0.34537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.987 0.000 0.000 579.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121417E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121417E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044583E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044583E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852991E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852991E-03 :DEN : DENSITY INTEGRALS = -12241.321605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51951 -0.77945 -0.74007 v5,v5c,v5x -1.51951 -0.77945 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07959 -0.76239 v5,v5c,v5x -1.84198 -1.07959 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848737 -3.3848737 -3.3798701 -3.3798701 -3.3767464 :EIG00006: -3.3756645 -2.0031734 -2.0031490 -2.0031490 -2.0031390 :EIG00011: -2.0031390 -2.0031107 -2.0022787 -2.0022070 -2.0021518 :EIG00016: -2.0020596 -1.4606688 -0.4016794 -0.3576002 -0.3576002 :EIG00021: -0.3151267 -0.1766505 0.1965282 0.2980809 0.3114852 :EIG00026: 0.3114852 0.3516981 0.3779802 0.3779802 0.4541289 :EIG00031: 0.4580110 0.4969450 0.5173524 0.5173524 0.5408728 :EIG00036: 0.6201141 0.7191628 0.7257462 0.7257462 0.7897285 :EIG00041: 0.8523200 0.8795411 0.9021017 0.9596634 0.9596634 :EIG00046: 0.9785676 1.1287838 1.1333327 1.1333327 1.1678181 :EIG00051: 1.1896541 1.1953487 1.1961063 1.1961063 1.2329298 :EIG00056: 1.2329298 1.2871843 1.4078721 1.4078721 1.4771111 :EIG00061: 1.5350849 1.5642179 1.5782498 1.5904995 1.5904995 :EIG00066: 1.6493467 1.8968565 1.9006359 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303227 0.344862 2.00000000 :BAN00027: 27 0.318555 0.361740 2.00000000 :BAN00028: 28 0.334860 0.394054 2.00000000 :BAN00029: 29 0.367700 0.419992 2.00000000 :BAN00030: 30 0.402374 0.457242 2.00000000 :BAN00031: 31 0.411668 0.497040 2.00000000 :BAN00032: 32 0.425774 0.502822 2.00000000 :BAN00033: 33 0.449602 0.531318 1.94078763 :BAN00034: 34 0.462153 0.532066 1.86463403 :BAN00035: 35 0.479044 0.606030 0.12698828 :BAN00036: 36 0.486011 0.633006 0.06759005 :BAN00037: 37 0.561152 0.719163 0.00000000 :BAN00038: 38 0.568495 0.725746 0.00000000 :BAN00039: 39 0.688627 0.842965 0.00000000 :BAN00040: 40 0.754941 0.907463 0.00000000 :BAN00041: 41 0.839415 0.960857 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1987 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204531 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036113 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4332 6.1762 0.0268 2.1247 4.3084 0.0000 1.2777 1.2594 1.1813 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3151 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.926320 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5305 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3126 1.5724 0.3160 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.353189 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428540347 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2168794401 = 26.1859422668 sum_i Sigma_oo(i)*n(i)/2= 81.9948097736 *n/2= 82.0210268537 :EORB -0.70619670625 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325784973 Ry :2S 001: 2S -431.308569222 Ry :2PP001: 2P* -406.201204222 Ry :2P 001: 2P -378.143283189 Ry :3S 001: 3S -90.232951812 Ry :3PP001: 3P* -79.700098332 Ry :3P 001: 3P -74.276669883 Ry :3DD001: 3D* -55.807275174 Ry :3D 001: 3D -54.651267872 Ry :4S 001: 4S -16.878228797 Ry :4PP001: 4P* -13.050137716 Ry :4P 001: 4P -11.919982717 Ry :4DD001: 4D* -5.670245142 Ry :4D 001: 4D -5.478178925 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280388761 Ry :2S 002: 2S -59.205062474 Ry :2PP002: 2P* -50.907221021 Ry :2P 002: 2P -49.989802938 Ry :3S 002: 3S -5.874050262 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.334 0.000 0.000 -456.334 :1S 003: 1S -860.106963588 Ry :2S 003: 2S -108.239646473 Ry :2PP003: 2P* -96.596172850 Ry :2P 003: 2P -93.908891641 Ry :3S 003: 3S -12.996853737 Ry :3PP003: 3P* -9.085825885 Ry :3P 003: 3P -8.716785101 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897754 0.000000 485343.551777 485746.449531 :RTO002: 2 6.071890 0.000000 15302.941942 15309.013832 :RTO003: 3 40.992880 0.000000 36570.165646 36611.158527 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490633 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352275 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344386 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029995 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003937 :DIS : CHARGE DISTANCE ( 0.0009052 for atom 2 spin 1) 0.0005675 :BIG check (qbig,qrms,qtot) 0.302D-03 0.448D-03 0.568D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0001969 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004962 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 0.9924 Expected 0.0285 Next 0.0286 All 0.9991 :INFO : Bounds 0.551D-01 0.200D+00 0.350D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.722 RED 0.992 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.551D-01 0.286D-01 :DIRP : |BROYD|= 0.184D-04 |PRATT|= 0.212D-03 ANGLE= 77.6 DEGREES :DIRB : |BROYD|= 0.451D-04 |PRATT|= 0.127D-02 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989375 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.653 0.000 0.000 123.653 partial forces TOTAL FORCE 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 0.000 123.653 partial forces TOTAL FORCE WITH 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 123.653000000 partial forces ------- Ba122.scf0 -------- --------- :ITE963:963. 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 = 0.17824E+00 :EFG001: EFG = -8.20882 *10**21 V / m**2 V20 TOT/SRF= -7.10905 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10441 0.00000 0.00000 4.10441 0.00000 0.00000 0.00000 4.10441 0.00000 0.00000 4.10441 0.00000 0.00000 0.00000 -8.20882 0.00000 0.00000 -8.20882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51011E+00 :EFG002: EFG = 1.02848 *10**21 V / m**2 V20 TOT/SRF= 0.89069 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51424 0.00000 0.00000 -0.51424 0.00000 0.00000 0.00000 -0.51424 0.00000 0.00000 -0.51424 0.00000 0.00000 0.00000 1.02848 0.00000 0.00000 1.02848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34553 *10**21 V / m**2 V20 TOT/SRF= -0.29924 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17277 0.00000 0.00000 0.17277 0.00000 0.00000 0.00000 0.17277 0.00000 0.00000 0.17277 0.00000 0.00000 0.00000 -0.34553 0.00000 0.00000 -0.34553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.914 0.000 0.000 579.914 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121411E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121411E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044638E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853004E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853004E-03 :DEN : DENSITY INTEGRALS = -12241.321649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51952 -0.77945 -0.74007 v5,v5c,v5x -1.51952 -0.77945 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07959 -0.76239 v5,v5c,v5x -1.84198 -1.07959 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848741 -3.3848741 -3.3798705 -3.3798705 -3.3767458 :EIG00006: -3.3756639 -2.0031733 -2.0031490 -2.0031490 -2.0031390 :EIG00011: -2.0031390 -2.0031106 -2.0022786 -2.0022070 -2.0021517 :EIG00016: -2.0020597 -1.4606691 -0.4016793 -0.3576007 -0.3576007 :EIG00021: -0.3151261 -0.1766500 0.1965280 0.2980810 0.3114858 :EIG00026: 0.3114858 0.3516981 0.3779807 0.3779807 0.4541290 :EIG00031: 0.4580114 0.4969448 0.5173528 0.5173528 0.5408724 :EIG00036: 0.6201133 0.7191625 0.7257462 0.7257462 0.7897289 :EIG00041: 0.8523198 0.8795416 0.9021022 0.9596635 0.9596635 :EIG00046: 0.9785667 1.1287842 1.1333322 1.1333322 1.1678180 :EIG00051: 1.1896542 1.1953487 1.1961065 1.1961065 1.2329299 :EIG00056: 1.2329299 1.2871835 1.4078723 1.4078723 1.4771117 :EIG00061: 1.5350851 1.5642185 1.5782503 1.5904995 1.5904995 :EIG00066: 1.6493466 1.8968573 1.9006363 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303227 0.344863 2.00000000 :BAN00027: 27 0.318555 0.361740 2.00000000 :BAN00028: 28 0.334860 0.394054 2.00000000 :BAN00029: 29 0.367701 0.419992 2.00000000 :BAN00030: 30 0.402374 0.457242 2.00000000 :BAN00031: 31 0.411668 0.497039 2.00000000 :BAN00032: 32 0.425774 0.502822 2.00000000 :BAN00033: 33 0.449602 0.531318 1.94078690 :BAN00034: 34 0.462153 0.532066 1.86463338 :BAN00035: 35 0.479045 0.606029 0.12698869 :BAN00036: 36 0.486011 0.633006 0.06759104 :BAN00037: 37 0.561152 0.719162 0.00000000 :BAN00038: 38 0.568495 0.725746 0.00000000 :BAN00039: 39 0.688626 0.842965 0.00000000 :BAN00040: 40 0.754941 0.907462 0.00000000 :BAN00041: 41 0.839415 0.960857 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1987 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204588 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4332 6.1762 0.0268 2.1247 4.3084 0.0000 1.2777 1.2594 1.1813 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3151 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.926667 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5305 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3126 1.5724 0.3160 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.353253 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999992 :SUM : SUM OF EIGENVALUES = -77.428535842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2168794401 = 26.1859422668 sum_i Sigma_oo(i)*n(i)/2= 81.9948097736 *n/2= 82.0210268537 :EORB -0.70619670625 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325781444 Ry :2S 001: 2S -431.308566357 Ry :2PP001: 2P* -406.201201211 Ry :2P 001: 2P -378.143280228 Ry :3S 001: 3S -90.232950215 Ry :3PP001: 3P* -79.700096675 Ry :3P 001: 3P -74.276668285 Ry :3DD001: 3D* -55.807273410 Ry :3D 001: 3D -54.651266129 Ry :4S 001: 4S -16.878228341 Ry :4PP001: 4P* -13.050137288 Ry :4P 001: 4P -11.919982333 Ry :4DD001: 4D* -5.670244836 Ry :4D 001: 4D -5.478178632 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280390635 Ry :2S 002: 2S -59.205063748 Ry :2PP002: 2P* -50.907222378 Ry :2P 002: 2P -49.989804286 Ry :3S 002: 3S -5.874050438 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.291 0.000 0.000 -456.291 :1S 003: 1S -860.106963430 Ry :2S 003: 2S -108.239646482 Ry :2PP003: 2P* -96.596172840 Ry :2P 003: 2P -93.908891633 Ry :3S 003: 3S -12.996853716 Ry :3PP003: 3P* -9.085825860 Ry :3P 003: 3P -8.716785073 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897753 0.000000 485343.551497 485746.449250 :RTO002: 2 6.071882 0.000000 15302.941975 15309.013858 :RTO003: 3 40.992876 0.000000 36570.165581 36611.158457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352252 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002393 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009014 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003936 :DIS : CHARGE DISTANCE ( 0.0009014 for atom 2 spin 1) 0.0005659 :BIG check (qbig,qrms,qtot) 0.300D-03 0.446D-03 0.566D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0001965 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004951 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 0.9981 Expected 0.0286 Next 0.0287 All 0.9979 :INFO : Bounds 0.552D-01 0.200D+00 0.348D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 0.998 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.552D-01 0.287D-01 :DIRP : |BROYD|= 0.829D-05 |PRATT|= 0.215D-03 ANGLE= 107.2 DEGREES :DIRB : |BROYD|= 0.285D-04 |PRATT|= 0.127D-02 ANGLE= 123.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989376 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.623 0.000 0.000 123.623 partial forces TOTAL FORCE 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 0.000 123.623 partial forces TOTAL FORCE WITH 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 123.623000000 partial forces ------- Ba122.scf0 -------- --------- :ITE964:964. 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 = 0.17824E+00 :EFG001: EFG = -8.20854 *10**21 V / m**2 V20 TOT/SRF= -7.10880 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10427 0.00000 0.00000 4.10427 0.00000 0.00000 0.00000 4.10427 0.00000 0.00000 4.10427 0.00000 0.00000 0.00000 -8.20854 0.00000 0.00000 -8.20854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51011E+00 :EFG002: EFG = 1.02848 *10**21 V / m**2 V20 TOT/SRF= 0.89069 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51424 0.00000 0.00000 -0.51424 0.00000 0.00000 0.00000 -0.51424 0.00000 0.00000 -0.51424 0.00000 0.00000 0.00000 1.02848 0.00000 0.00000 1.02848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34563 *10**21 V / m**2 V20 TOT/SRF= -0.29933 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17282 0.00000 0.00000 0.17282 0.00000 0.00000 0.00000 0.17282 0.00000 0.00000 0.17282 0.00000 0.00000 0.00000 -0.34563 0.00000 0.00000 -0.34563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.887 0.000 0.000 579.887 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121457E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121457E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852981E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852981E-03 :DEN : DENSITY INTEGRALS = -12241.321677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51952 -0.77945 -0.74007 v5,v5c,v5x -1.51952 -0.77945 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07959 -0.76239 v5,v5c,v5x -1.84198 -1.07959 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848738 -3.3848738 -3.3798702 -3.3798702 -3.3767458 :EIG00006: -3.3756639 -2.0031724 -2.0031481 -2.0031481 -2.0031380 :EIG00011: -2.0031380 -2.0031097 -2.0022776 -2.0022060 -2.0021508 :EIG00016: -2.0020587 -1.4606698 -0.4016798 -0.3576014 -0.3576014 :EIG00021: -0.3151257 -0.1766497 0.1965281 0.2980814 0.3114861 :EIG00026: 0.3114861 0.3516986 0.3779811 0.3779811 0.4541290 :EIG00031: 0.4580116 0.4969452 0.5173530 0.5173530 0.5408728 :EIG00036: 0.6201128 0.7191627 0.7257463 0.7257463 0.7897290 :EIG00041: 0.8523196 0.8795416 0.9021025 0.9596633 0.9596633 :EIG00046: 0.9785661 1.1287842 1.1333316 1.1333316 1.1678173 :EIG00051: 1.1896537 1.1953480 1.1961060 1.1961060 1.2329301 :EIG00056: 1.2329301 1.2871834 1.4078722 1.4078722 1.4771119 :EIG00061: 1.5350850 1.5642185 1.5782506 1.5904992 1.5904992 :EIG00066: 1.6493463 1.8968574 1.9006364 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303227 0.344863 2.00000000 :BAN00027: 27 0.318555 0.361740 2.00000000 :BAN00028: 28 0.334860 0.394054 2.00000000 :BAN00029: 29 0.367701 0.419992 2.00000000 :BAN00030: 30 0.402374 0.457242 2.00000000 :BAN00031: 31 0.411669 0.497040 2.00000000 :BAN00032: 32 0.425774 0.502822 2.00000000 :BAN00033: 33 0.449602 0.531318 1.94078655 :BAN00034: 34 0.462153 0.532066 1.86463374 :BAN00035: 35 0.479045 0.606029 0.12698886 :BAN00036: 36 0.486012 0.633006 0.06759085 :BAN00037: 37 0.561152 0.719163 0.00000000 :BAN00038: 38 0.568495 0.725746 0.00000000 :BAN00039: 39 0.688626 0.842965 0.00000000 :BAN00040: 40 0.754940 0.907462 0.00000000 :BAN00041: 41 0.839415 0.960856 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071912 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1987 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204583 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036110 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4332 6.1762 0.0268 2.1247 4.3084 0.0000 1.2777 1.2594 1.1813 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3151 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.926578 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5305 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3126 1.5724 0.3160 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.353244 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428510437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2168794401 = 26.1859422668 sum_i Sigma_oo(i)*n(i)/2= 81.9948097736 *n/2= 82.0210268537 :EORB -0.70619670625 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325782199 Ry :2S 001: 2S -431.308567094 Ry :2PP001: 2P* -406.201201952 Ry :2P 001: 2P -378.143280968 Ry :3S 001: 3S -90.232950905 Ry :3PP001: 3P* -79.700097366 Ry :3P 001: 3P -74.276668975 Ry :3DD001: 3D* -55.807274106 Ry :3D 001: 3D -54.651266824 Ry :4S 001: 4S -16.878229034 Ry :4PP001: 4P* -13.050137984 Ry :4P 001: 4P -11.919983032 Ry :4DD001: 4D* -5.670245543 Ry :4D 001: 4D -5.478179340 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280390922 Ry :2S 002: 2S -59.205063807 Ry :2PP002: 2P* -50.907222472 Ry :2P 002: 2P -49.989804378 Ry :3S 002: 3S -5.874050187 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.276 0.000 0.000 -456.276 :1S 003: 1S -860.106962240 Ry :2S 003: 2S -108.239645376 Ry :2PP003: 2P* -96.596171720 Ry :2P 003: 2P -93.908890515 Ry :3S 003: 3S -12.996852750 Ry :3PP003: 3P* -9.085824896 Ry :3P 003: 3P -8.716784113 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897791 0.000000 485343.551499 485746.449291 :RTO002: 2 6.071881 0.000000 15302.941981 15309.013863 :RTO003: 3 40.992859 0.000000 36570.165564 36611.158423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490693 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025663 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002374 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009011 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003957 :DIS : CHARGE DISTANCE ( 0.0009011 for atom 2 spin 1) 0.0005662 :BIG check (qbig,qrms,qtot) 0.300D-03 0.446D-03 0.566D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0001967 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004955 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 1.0009 Expected 0.0287 Next 0.0288 All 1.0008 :INFO : Bounds 0.552D-01 0.200D+00 0.347D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 1.001 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.552D-01 0.288D-01 :DIRP : |BROYD|= 0.133D-04 |PRATT|= 0.217D-03 ANGLE= 90.5 DEGREES :DIRB : |BROYD|= 0.278D-04 |PRATT|= 0.127D-02 ANGLE= 74.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344379 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029996 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989374 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.611 0.000 0.000 123.611 partial forces TOTAL FORCE 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 0.000 123.611 partial forces TOTAL FORCE WITH 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 123.611000000 partial forces ------- Ba122.scf0 -------- --------- :ITE965:965. 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 = 0.17824E+00 :EFG001: EFG = -8.20896 *10**21 V / m**2 V20 TOT/SRF= -7.10917 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10448 0.00000 0.00000 4.10448 0.00000 0.00000 0.00000 4.10448 0.00000 0.00000 4.10448 0.00000 0.00000 0.00000 -8.20896 0.00000 0.00000 -8.20896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51011E+00 :EFG002: EFG = 1.02849 *10**21 V / m**2 V20 TOT/SRF= 0.89070 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51424 0.00000 0.00000 -0.51424 0.00000 0.00000 0.00000 -0.51424 0.00000 0.00000 -0.51424 0.00000 0.00000 0.00000 1.02849 0.00000 0.00000 1.02849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34538 *10**21 V / m**2 V20 TOT/SRF= -0.29911 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17269 0.00000 0.00000 0.17269 0.00000 0.00000 0.00000 0.17269 0.00000 0.00000 0.17269 0.00000 0.00000 0.00000 -0.34538 0.00000 0.00000 -0.34538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.919 0.000 0.000 579.919 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121392E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044582E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044582E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852993E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852993E-03 :DEN : DENSITY INTEGRALS = -12241.321683 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51952 -0.77945 -0.74007 v5,v5c,v5x -1.51952 -0.77945 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07959 -0.76239 v5,v5c,v5x -1.84198 -1.07959 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848739 -3.3848739 -3.3798703 -3.3798703 -3.3767458 :EIG00006: -3.3756639 -2.0031724 -2.0031482 -2.0031482 -2.0031382 :EIG00011: -2.0031382 -2.0031098 -2.0022777 -2.0022062 -2.0021508 :EIG00016: -2.0020588 -1.4606695 -0.4016796 -0.3576010 -0.3576010 :EIG00021: -0.3151259 -0.1766499 0.1965281 0.2980812 0.3114859 :EIG00026: 0.3114859 0.3516984 0.3779809 0.3779809 0.4541290 :EIG00031: 0.4580115 0.4969451 0.5173529 0.5173529 0.5408727 :EIG00036: 0.6201133 0.7191627 0.7257463 0.7257463 0.7897289 :EIG00041: 0.8523197 0.8795416 0.9021023 0.9596634 0.9596634 :EIG00046: 0.9785666 1.1287842 1.1333319 1.1333319 1.1678176 :EIG00051: 1.1896539 1.1953483 1.1961061 1.1961061 1.2329300 :EIG00056: 1.2329300 1.2871836 1.4078722 1.4078722 1.4771117 :EIG00061: 1.5350851 1.5642185 1.5782504 1.5904993 1.5904993 :EIG00066: 1.6493466 1.8968572 1.9006363 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303227 0.344863 2.00000000 :BAN00027: 27 0.318555 0.361740 2.00000000 :BAN00028: 28 0.334860 0.394054 2.00000000 :BAN00029: 29 0.367701 0.419992 2.00000000 :BAN00030: 30 0.402374 0.457242 2.00000000 :BAN00031: 31 0.411669 0.497040 2.00000000 :BAN00032: 32 0.425774 0.502822 2.00000000 :BAN00033: 33 0.449602 0.531318 1.94078683 :BAN00034: 34 0.462153 0.532066 1.86463358 :BAN00035: 35 0.479045 0.606029 0.12698873 :BAN00036: 36 0.486012 0.633006 0.06759086 :BAN00037: 37 0.561152 0.719163 0.00000000 :BAN00038: 38 0.568495 0.725746 0.00000000 :BAN00039: 39 0.688626 0.842965 0.00000000 :BAN00040: 40 0.754941 0.907462 0.00000000 :BAN00041: 41 0.839415 0.960856 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1987 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204595 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4332 6.1762 0.0268 2.1247 4.3084 0.0000 1.2777 1.2594 1.1813 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3151 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.926584 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5305 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3126 1.5724 0.3160 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.353239 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428513956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2168794401 = 26.1859422668 sum_i Sigma_oo(i)*n(i)/2= 81.9948097736 *n/2= 82.0210268537 :EORB -0.70619670625 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325782664 Ry :2S 001: 2S -431.308567443 Ry :2PP001: 2P* -406.201202326 Ry :2P 001: 2P -378.143281333 Ry :3S 001: 3S -90.232951057 Ry :3PP001: 3P* -79.700097529 Ry :3P 001: 3P -74.276669127 Ry :3DD001: 3D* -55.807274284 Ry :3D 001: 3D -54.651266999 Ry :4S 001: 4S -16.878228950 Ry :4PP001: 4P* -13.050137890 Ry :4P 001: 4P -11.919982925 Ry :4DD001: 4D* -5.670245406 Ry :4D 001: 4D -5.478179199 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280390462 Ry :2S 002: 2S -59.205063615 Ry :2PP002: 2P* -50.907222242 Ry :2P 002: 2P -49.989804151 Ry :3S 002: 3S -5.874050253 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.293 0.000 0.000 -456.293 :1S 003: 1S -860.106961656 Ry :2S 003: 2S -108.239644906 Ry :2PP003: 2P* -96.596171222 Ry :2P 003: 2P -93.908890021 Ry :3S 003: 3S -12.996852817 Ry :3PP003: 3P* -9.085824968 Ry :3P 003: 3P -8.716784195 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897779 0.000000 485343.551554 485746.449334 :RTO002: 2 6.071882 0.000000 15302.941974 15309.013857 :RTO003: 3 40.992869 0.000000 36570.165605 36611.158475 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490669 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695165 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352251 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344379 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029996 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002386 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009011 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003937 :DIS : CHARGE DISTANCE ( 0.0009011 for atom 2 spin 1) 0.0005657 :BIG check (qbig,qrms,qtot) 0.300D-03 0.446D-03 0.566D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66643 DISTAN 0.0001967 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004954 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 0.9998 Expected 0.0288 Next 0.0289 All 0.9997 :INFO : Bounds 0.552D-01 0.200D+00 0.345D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.861 RED 1.000 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.552D-01 0.289D-01 :DIRP : |BROYD|= 0.155D-04 |PRATT|= 0.220D-03 ANGLE= 77.2 DEGREES :DIRB : |BROYD|= 0.232D-04 |PRATT|= 0.127D-02 ANGLE= 119.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029995 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989374 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.626 0.000 0.000 123.626 partial forces TOTAL FORCE 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 0.000 123.626 partial forces TOTAL FORCE WITH 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 123.626000000 partial forces ------- Ba122.scf0 -------- --------- :ITE966:966. 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 = 0.17824E+00 :EFG001: EFG = -8.20885 *10**21 V / m**2 V20 TOT/SRF= -7.10907 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10442 0.00000 0.00000 4.10442 0.00000 0.00000 0.00000 4.10442 0.00000 0.00000 4.10442 0.00000 0.00000 0.00000 -8.20885 0.00000 0.00000 -8.20885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51011E+00 :EFG002: EFG = 1.02895 *10**21 V / m**2 V20 TOT/SRF= 0.89109 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51447 0.00000 0.00000 -0.51447 0.00000 0.00000 0.00000 -0.51447 0.00000 0.00000 -0.51447 0.00000 0.00000 0.00000 1.02895 0.00000 0.00000 1.02895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34573 *10**21 V / m**2 V20 TOT/SRF= -0.29941 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17286 0.00000 0.00000 0.17286 0.00000 0.00000 0.00000 0.17286 0.00000 0.00000 0.17286 0.00000 0.00000 0.00000 -0.34573 0.00000 0.00000 -0.34573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.923 0.000 0.000 579.923 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121418E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121418E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044702E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853016E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853016E-03 :DEN : DENSITY INTEGRALS = -12241.321633 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51952 -0.77945 -0.74007 v5,v5c,v5x -1.51952 -0.77945 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07959 -0.76239 v5,v5c,v5x -1.84198 -1.07959 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848739 -3.3848739 -3.3798703 -3.3798703 -3.3767465 :EIG00006: -3.3756646 -2.0031728 -2.0031485 -2.0031485 -2.0031385 :EIG00011: -2.0031385 -2.0031102 -2.0022781 -2.0022065 -2.0021512 :EIG00016: -2.0020592 -1.4606694 -0.4016795 -0.3576009 -0.3576009 :EIG00021: -0.3151260 -0.1766500 0.1965281 0.2980812 0.3114857 :EIG00026: 0.3114857 0.3516985 0.3779807 0.3779807 0.4541287 :EIG00031: 0.4580110 0.4969451 0.5173527 0.5173527 0.5408728 :EIG00036: 0.6201133 0.7191626 0.7257461 0.7257461 0.7897289 :EIG00041: 0.8523198 0.8795414 0.9021022 0.9596635 0.9596635 :EIG00046: 0.9785667 1.1287841 1.1333320 1.1333320 1.1678176 :EIG00051: 1.1896539 1.1953483 1.1961061 1.1961061 1.2329300 :EIG00056: 1.2329300 1.2871836 1.4078722 1.4078722 1.4771116 :EIG00061: 1.5350850 1.5642184 1.5782504 1.5904993 1.5904993 :EIG00066: 1.6493464 1.8968571 1.9006363 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303227 0.344863 2.00000000 :BAN00027: 27 0.318555 0.361740 2.00000000 :BAN00028: 28 0.334860 0.394054 2.00000000 :BAN00029: 29 0.367701 0.419992 2.00000000 :BAN00030: 30 0.402374 0.457242 2.00000000 :BAN00031: 31 0.411668 0.497040 2.00000000 :BAN00032: 32 0.425774 0.502822 2.00000000 :BAN00033: 33 0.449602 0.531318 1.94078689 :BAN00034: 34 0.462153 0.532066 1.86463463 :BAN00035: 35 0.479044 0.606029 0.12698843 :BAN00036: 36 0.486011 0.633006 0.06759005 :BAN00037: 37 0.561152 0.719163 0.00000000 :BAN00038: 38 0.568495 0.725746 0.00000000 :BAN00039: 39 0.688626 0.842965 0.00000000 :BAN00040: 40 0.754941 0.907462 0.00000000 :BAN00041: 41 0.839415 0.960857 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1987 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204574 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036113 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4332 6.1762 0.0268 2.1247 4.3084 0.0000 1.2777 1.2594 1.1813 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3151 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.926367 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5305 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3126 1.5724 0.3160 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.353257 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428527709 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2168794401 = 26.1859422668 sum_i Sigma_oo(i)*n(i)/2= 81.9948097736 *n/2= 82.0210268537 :EORB -0.70619670625 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325782976 Ry :2S 001: 2S -431.308567757 Ry :2PP001: 2P* -406.201202639 Ry :2P 001: 2P -378.143281646 Ry :3S 001: 3S -90.232951358 Ry :3PP001: 3P* -79.700097831 Ry :3P 001: 3P -74.276669427 Ry :3DD001: 3D* -55.807274588 Ry :3D 001: 3D -54.651267302 Ry :4S 001: 4S -16.878229129 Ry :4PP001: 4P* -13.050138060 Ry :4P 001: 4P -11.919983085 Ry :4DD001: 4D* -5.670245541 Ry :4D 001: 4D -5.478179331 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280390746 Ry :2S 002: 2S -59.205063875 Ry :2PP002: 2P* -50.907222502 Ry :2P 002: 2P -49.989804411 Ry :3S 002: 3S -5.874050511 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.295 0.000 0.000 -456.295 :1S 003: 1S -860.106962343 Ry :2S 003: 2S -108.239645556 Ry :2PP003: 2P* -96.596171883 Ry :2P 003: 2P -93.908890680 Ry :3S 003: 3S -12.996853216 Ry :3PP003: 3P* -9.085825364 Ry :3P 003: 3P -8.716784585 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897790 0.000000 485343.551574 485746.449365 :RTO002: 2 6.071883 0.000000 15302.941979 15309.013862 :RTO003: 3 40.992872 0.000000 36570.165541 36611.158413 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695160 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352267 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029995 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002389 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009012 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003939 :DIS : CHARGE DISTANCE ( 0.0009012 for atom 2 spin 1) 0.0005658 :BIG check (qbig,qrms,qtot) 0.300D-03 0.446D-03 0.566D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66644 DISTAN 0.0001966 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004957 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 1.0001 Expected 0.0289 Next 0.0289 All 1.0007 :INFO : Bounds 0.551D-01 0.200D+00 0.346D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.917 RED 1.000 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.551D-01 0.289D-01 :DIRP : |BROYD|= 0.289D-04 |PRATT|= 0.223D-03 ANGLE= 79.1 DEGREES :DIRB : |BROYD|= 0.550D-04 |PRATT|= 0.127D-02 ANGLE= 131.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344377 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029992 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989375 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.628 0.000 0.000 123.628 partial forces TOTAL FORCE 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 0.000 123.628 partial forces TOTAL FORCE WITH 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 123.628000000 partial forces ------- Ba122.scf0 -------- --------- :ITE967:967. 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 = 0.17824E+00 :EFG001: EFG = -8.20876 *10**21 V / m**2 V20 TOT/SRF= -7.10900 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10438 0.00000 0.00000 4.10438 0.00000 0.00000 0.00000 4.10438 0.00000 0.00000 4.10438 0.00000 0.00000 0.00000 -8.20876 0.00000 0.00000 -8.20876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51011E+00 :EFG002: EFG = 1.03005 *10**21 V / m**2 V20 TOT/SRF= 0.89205 -0.03021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51503 0.00000 0.00000 -0.51503 0.00000 0.00000 0.00000 -0.51503 0.00000 0.00000 -0.51503 0.00000 0.00000 0.00000 1.03005 0.00000 0.00000 1.03005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34636 *10**21 V / m**2 V20 TOT/SRF= -0.29996 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17318 0.00000 0.00000 0.17318 0.00000 0.00000 0.00000 0.17318 0.00000 0.00000 0.17318 0.00000 0.00000 0.00000 -0.34636 0.00000 0.00000 -0.34636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.947 0.000 0.000 579.947 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121459E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044923E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853061E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853061E-03 :DEN : DENSITY INTEGRALS = -12241.321554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51952 -0.77945 -0.74007 v5,v5c,v5x -1.51952 -0.77945 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07959 -0.76239 v5,v5c,v5x -1.84198 -1.07959 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848733 -3.3848733 -3.3798697 -3.3798697 -3.3767478 :EIG00006: -3.3756659 -2.0031730 -2.0031486 -2.0031486 -2.0031386 :EIG00011: -2.0031386 -2.0031103 -2.0022782 -2.0022066 -2.0021513 :EIG00016: -2.0020592 -1.4606696 -0.4016797 -0.3576009 -0.3576009 :EIG00021: -0.3151261 -0.1766501 0.1965282 0.2980816 0.3114853 :EIG00026: 0.3114853 0.3516991 0.3779805 0.3779805 0.4541282 :EIG00031: 0.4580103 0.4969459 0.5173523 0.5173523 0.5408736 :EIG00036: 0.6201132 0.7191627 0.7257460 0.7257460 0.7897287 :EIG00041: 0.8523199 0.8795411 0.9021023 0.9596635 0.9596635 :EIG00046: 0.9785669 1.1287839 1.1333318 1.1333318 1.1678172 :EIG00051: 1.1896534 1.1953478 1.1961057 1.1961057 1.2329301 :EIG00056: 1.2329301 1.2871837 1.4078720 1.4078720 1.4771114 :EIG00061: 1.5350847 1.5642181 1.5782504 1.5904991 1.5904991 :EIG00066: 1.6493459 1.8968569 1.9006362 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303227 0.344863 2.00000000 :BAN00027: 27 0.318555 0.361740 2.00000000 :BAN00028: 28 0.334860 0.394054 2.00000000 :BAN00029: 29 0.367701 0.419992 2.00000000 :BAN00030: 30 0.402374 0.457241 2.00000000 :BAN00031: 31 0.411668 0.497040 2.00000000 :BAN00032: 32 0.425774 0.502822 2.00000000 :BAN00033: 33 0.449602 0.531318 1.94078680 :BAN00034: 34 0.462152 0.532066 1.86463725 :BAN00035: 35 0.479044 0.606029 0.12698782 :BAN00036: 36 0.486011 0.633006 0.06758813 :BAN00037: 37 0.561152 0.719163 0.00000000 :BAN00038: 38 0.568495 0.725746 0.00000000 :BAN00039: 39 0.688626 0.842965 0.00000000 :BAN00040: 40 0.754941 0.907462 0.00000000 :BAN00041: 41 0.839415 0.960857 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1987 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204530 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036114 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4332 6.1762 0.0268 2.1247 4.3084 0.0000 1.2777 1.2594 1.1812 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3151 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.925771 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5305 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3126 1.5724 0.3160 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.353278 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428532642 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2168794401 = 26.1859422668 sum_i Sigma_oo(i)*n(i)/2= 81.9948097736 *n/2= 82.0210268537 :EORB -0.70619670625 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325785494 Ry :2S 001: 2S -431.308570058 Ry :2PP001: 2P* -406.201204987 Ry :2P 001: 2P -378.143283978 Ry :3S 001: 3S -90.232953226 Ry :3PP001: 3P* -79.700099720 Ry :3P 001: 3P -74.276671292 Ry :3DD001: 3D* -55.807276514 Ry :3D 001: 3D -54.651269221 Ry :4S 001: 4S -16.878230334 Ry :4PP001: 4P* -13.050139234 Ry :4P 001: 4P -11.919984219 Ry :4DD001: 4D* -5.670246586 Ry :4D 001: 4D -5.478180361 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280390507 Ry :2S 002: 2S -59.205063724 Ry :2PP002: 2P* -50.907222331 Ry :2P 002: 2P -49.989804242 Ry :3S 002: 3S -5.874050557 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.306 0.000 0.000 -456.306 :1S 003: 1S -860.106962233 Ry :2S 003: 2S -108.239645531 Ry :2PP003: 2P* -96.596171845 Ry :2P 003: 2P -93.908890644 Ry :3S 003: 3S -12.996853299 Ry :3PP003: 3P* -9.085825445 Ry :3P 003: 3P -8.716784668 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897853 0.000000 485343.551712 485746.449565 :RTO002: 2 6.071883 0.000000 15302.941982 15309.013866 :RTO003: 3 40.992874 0.000000 36570.165417 36611.158292 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695160 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352275 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344377 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029992 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009015 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003937 :DIS : CHARGE DISTANCE ( 0.0009015 for atom 2 spin 1) 0.0005658 :BIG check (qbig,qrms,qtot) 0.301D-03 0.446D-03 0.566D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66645 DISTAN 0.0001964 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004969 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 1.0008 Expected 0.0289 Next 0.0289 All 1.0023 :INFO : Bounds 0.550D-01 0.200D+00 0.346D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.978 RED 1.001 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.550D-01 0.289D-01 :DIRP : |BROYD|= 0.157D-04 |PRATT|= 0.226D-03 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.733D-04 |PRATT|= 0.127D-02 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552994 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344382 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989376 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.641 0.000 0.000 123.641 partial forces TOTAL FORCE 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 0.000 123.641 partial forces TOTAL FORCE WITH 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 123.641000000 partial forces ------- Ba122.scf0 -------- --------- :ITE968:968. 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 = 0.17824E+00 :EFG001: EFG = -8.20882 *10**21 V / m**2 V20 TOT/SRF= -7.10904 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10441 0.00000 0.00000 4.10441 0.00000 0.00000 0.00000 4.10441 0.00000 0.00000 4.10441 0.00000 0.00000 0.00000 -8.20882 0.00000 0.00000 -8.20882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51011E+00 :EFG002: EFG = 1.02941 *10**21 V / m**2 V20 TOT/SRF= 0.89150 -0.03021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51471 0.00000 0.00000 -0.51471 0.00000 0.00000 0.00000 -0.51471 0.00000 0.00000 -0.51471 0.00000 0.00000 0.00000 1.02941 0.00000 0.00000 1.02941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34616 *10**21 V / m**2 V20 TOT/SRF= -0.29979 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17308 0.00000 0.00000 0.17308 0.00000 0.00000 0.00000 0.17308 0.00000 0.00000 0.17308 0.00000 0.00000 0.00000 -0.34616 0.00000 0.00000 -0.34616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.945 0.000 0.000 579.945 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121438E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121438E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044830E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044830E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853048E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853048E-03 :DEN : DENSITY INTEGRALS = -12241.321545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77945 -0.77945 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51952 -0.77945 -0.74007 v5,v5c,v5x -1.51952 -0.77945 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07959 -0.76239 v5,v5c,v5x -1.84198 -1.07959 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848732 -3.3848732 -3.3798696 -3.3798696 -3.3767462 :EIG00006: -3.3756643 -2.0031731 -2.0031487 -2.0031487 -2.0031387 :EIG00011: -2.0031387 -2.0031104 -2.0022783 -2.0022067 -2.0021514 :EIG00016: -2.0020593 -1.4606700 -0.4016799 -0.3576014 -0.3576014 :EIG00021: -0.3151260 -0.1766501 0.1965282 0.2980816 0.3114859 :EIG00026: 0.3114859 0.3516991 0.3779808 0.3779808 0.4541289 :EIG00031: 0.4580112 0.4969458 0.5173530 0.5173530 0.5408735 :EIG00036: 0.6201130 0.7191627 0.7257463 0.7257463 0.7897288 :EIG00041: 0.8523197 0.8795414 0.9021024 0.9596633 0.9596633 :EIG00046: 0.9785665 1.1287841 1.1333313 1.1333313 1.1678168 :EIG00051: 1.1896532 1.1953474 1.1961054 1.1961054 1.2329301 :EIG00056: 1.2329301 1.2871836 1.4078719 1.4078719 1.4771115 :EIG00061: 1.5350846 1.5642181 1.5782505 1.5904989 1.5904989 :EIG00066: 1.6493458 1.8968571 1.9006363 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303227 0.344863 2.00000000 :BAN00027: 27 0.318555 0.361740 2.00000000 :BAN00028: 28 0.334860 0.394054 2.00000000 :BAN00029: 29 0.367701 0.419992 2.00000000 :BAN00030: 30 0.402374 0.457242 2.00000000 :BAN00031: 31 0.411669 0.497040 2.00000000 :BAN00032: 32 0.425774 0.502822 2.00000000 :BAN00033: 33 0.449602 0.531318 1.94078637 :BAN00034: 34 0.462153 0.532066 1.86463515 :BAN00035: 35 0.479045 0.606029 0.12698846 :BAN00036: 36 0.486012 0.633006 0.06759001 :BAN00037: 37 0.561152 0.719163 0.00000000 :BAN00038: 38 0.568495 0.725746 0.00000000 :BAN00039: 39 0.688626 0.842965 0.00000000 :BAN00040: 40 0.754941 0.907462 0.00000000 :BAN00041: 41 0.839415 0.960857 0.00000000 Energy to separate low and high energystates: 0.12955 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071912 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4528 4.7682 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1987 0.3783 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.204549 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036109 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4332 6.1762 0.0268 2.1247 4.3084 0.0000 1.2777 1.2594 1.1813 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3151 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 0.926263 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5305 1.0596 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3572 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3126 1.5724 0.3160 0.0572 0.4209 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.353269 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.428522373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2168794401 = 26.1859422668 sum_i Sigma_oo(i)*n(i)/2= 81.9948097736 *n/2= 82.0210268537 :EORB -0.70619670625 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325786495 Ry :2S 001: 2S -431.308570982 Ry :2PP001: 2P* -406.201205928 Ry :2P 001: 2P -378.143284913 Ry :3S 001: 3S -90.232953995 Ry :3PP001: 3P* -79.700100497 Ry :3P 001: 3P -74.276672062 Ry :3DD001: 3D* -55.807277305 Ry :3D 001: 3D -54.651270009 Ry :4S 001: 4S -16.878230922 Ry :4PP001: 4P* -13.050139816 Ry :4P 001: 4P -11.919984794 Ry :4DD001: 4D* -5.670247145 Ry :4D 001: 4D -5.478180918 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280389517 Ry :2S 002: 2S -59.205062891 Ry :2PP002: 2P* -50.907221478 Ry :2P 002: 2P -49.989803391 Ry :3S 002: 3S -5.874049950 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.308 0.000 0.000 -456.308 :1S 003: 1S -860.106962362 Ry :2S 003: 2S -108.239645643 Ry :2PP003: 2P* -96.596171958 Ry :2P 003: 2P -93.908890757 Ry :3S 003: 3S -12.996853407 Ry :3PP003: 3P* -9.085825553 Ry :3P 003: 3P -8.716784775 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897883 0.000000 485343.551751 485746.449634 :RTO002: 2 6.071881 0.000000 15302.941976 15309.013857 :RTO003: 3 40.992876 0.000000 36570.165434 36611.158310 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490681 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695174 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352229 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552994 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344382 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002375 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009009 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003923 :DIS : CHARGE DISTANCE ( 0.0009009 for atom 2 spin 1) 0.0005648 :BIG check (qbig,qrms,qtot) 0.300D-03 0.446D-03 0.565D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66644 DISTAN 0.0001960 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004952 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.9972 Expected 0.0289 Next 0.2127 All 0.9966 :INFO : Bounds 0.552D-01 0.200D+00 0.470D+00 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 4.674 RED 0.997 PRED 0.029 NEXT 0.213 :INFO : DMIXM and Projections 0.552D-01 0.213D+00 :DIRP : |BROYD|= 0.382D-02 |PRATT|= 0.266D-03 ANGLE= 43.0 DEGREES :DIRB : |BROYD|= 0.197D-01 |PRATT|= 0.128D-02 ANGLE= 21.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344628 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989374 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.637 0.000 0.000 123.637 partial forces TOTAL FORCE 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 0.000 123.637 partial forces TOTAL FORCE WITH 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 123.637000000 partial forces ------- Ba122.scf0 -------- --------- :ITE969:969. 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 = 0.17813E+00 :EFG001: EFG = -8.21106 *10**21 V / m**2 V20 TOT/SRF= -7.11098 -0.04183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10553 0.00000 0.00000 4.10553 0.00000 0.00000 0.00000 4.10553 0.00000 0.00000 4.10553 0.00000 0.00000 0.00000 -8.21106 0.00000 0.00000 -8.21106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 0.93151 *10**21 V / m**2 V20 TOT/SRF= 0.80671 -0.03024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46575 0.00000 0.00000 -0.46575 0.00000 0.00000 0.00000 -0.46575 0.00000 0.00000 -0.46575 0.00000 0.00000 0.00000 0.93151 0.00000 0.00000 0.93151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.35025 *10**21 V / m**2 V20 TOT/SRF= -0.30333 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17513 0.00000 0.00000 0.17513 0.00000 0.00000 0.00000 0.17513 0.00000 0.00000 0.17513 0.00000 0.00000 0.00000 -0.35025 0.00000 0.00000 -0.35025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.803 0.000 0.000 574.803 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117905E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117905E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039914E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853686E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853686E-03 :DEN : DENSITY INTEGRALS = -12241.304807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51976 -0.77971 -0.74005 v5,v5c,v5x -1.51976 -0.77971 -0.74005 :VZERY:v0,v0c,v0x -1.84201 -1.07964 -0.76237 v5,v5c,v5x -1.84201 -1.07964 -0.76237 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849612 -3.3849612 -3.3799586 -3.3799586 -3.3765419 :EIG00006: -3.3754599 -2.0032316 -2.0032133 -2.0032133 -2.0032033 :EIG00011: -2.0032033 -2.0031690 -2.0023371 -2.0022732 -2.0022101 :EIG00016: -2.0021258 -1.4608205 -0.4017472 -0.3577715 -0.3577715 :EIG00021: -0.3150721 -0.1766343 0.1965059 0.2980629 0.3115893 :EIG00026: 0.3115893 0.3516653 0.3780633 0.3780633 0.4541902 :EIG00031: 0.4581359 0.4968583 0.5174485 0.5174485 0.5407787 :EIG00036: 0.6199900 0.7191232 0.7257528 0.7257528 0.7897669 :EIG00041: 0.8522597 0.8795976 0.9021418 0.9596253 0.9596253 :EIG00046: 0.9783978 1.1288356 1.1331601 1.1331601 1.1676644 :EIG00051: 1.1895602 1.1952106 1.1959945 1.1959945 1.2329265 :EIG00056: 1.2329265 1.2870900 1.4078288 1.4078288 1.4771476 :EIG00061: 1.5350598 1.5642488 1.5782960 1.5904326 1.5904326 :EIG00066: 1.6492717 1.8969442 1.9006934 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303328 0.344905 2.00000000 :BAN00027: 27 0.318626 0.361747 2.00000000 :BAN00028: 28 0.334924 0.394177 2.00000000 :BAN00029: 29 0.367759 0.420006 2.00000000 :BAN00030: 30 0.402425 0.457365 2.00000000 :BAN00031: 31 0.411783 0.496953 2.00000000 :BAN00032: 32 0.425797 0.502783 2.00000000 :BAN00033: 33 0.449659 0.531415 1.94066902 :BAN00034: 34 0.462253 0.532164 1.86429751 :BAN00035: 35 0.479162 0.605985 0.12711751 :BAN00036: 36 0.486043 0.632964 0.06791595 :BAN00037: 37 0.561151 0.719123 0.00000000 :BAN00038: 38 0.568487 0.725753 0.00000000 :BAN00039: 39 0.688524 0.843002 0.00000000 :BAN00040: 40 0.754849 0.907345 0.00000000 :BAN00041: 41 0.839310 0.960786 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1989 0.3784 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.212827 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1759 0.0268 2.1247 4.3084 0.0000 1.2771 1.2604 1.1819 2.4565 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3152 6.0995 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.024062 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803519 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0168 0.0102 0.5305 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3161 0.0571 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.355974 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429598865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2168794401 = 26.1859422668 sum_i Sigma_oo(i)*n(i)/2= 81.9948097736 *n/2= 82.0210268537 :EORB -0.70619670625 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325986716 Ry :2S 001: 2S -431.308780792 Ry :2PP001: 2P* -406.201413439 Ry :2P 001: 2P -378.143493188 Ry :3S 001: 3S -90.233179051 Ry :3PP001: 3P* -79.700324970 Ry :3P 001: 3P -74.276896815 Ry :3DD001: 3D* -55.807500694 Ry :3D 001: 3D -54.651493568 Ry :4S 001: 4S -16.878440230 Ry :4PP001: 4P* -13.050347432 Ry :4P 001: 4P -11.920190598 Ry :4DD001: 4D* -5.670447881 Ry :4D 001: 4D -5.478380975 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280565557 Ry :2S 002: 2S -59.205207056 Ry :2PP002: 2P* -50.907371766 Ry :2P 002: 2P -49.989953082 Ry :3S 002: 3S -5.874051275 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.794 0.000 0.000 -453.794 :1S 003: 1S -860.107039074 Ry :2S 003: 2S -108.239727797 Ry :2PP003: 2P* -96.596253651 Ry :2P 003: 2P -93.908972502 Ry :3S 003: 3S -12.996920474 Ry :3PP003: 3P* -9.085891894 Ry :3P 003: 3P -8.716850516 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908175 0.000000 485343.552559 485746.460733 :RTO002: 2 6.070544 0.000000 15302.946388 15309.016932 :RTO003: 3 40.993329 0.000000 36570.159413 36611.152742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495578 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698314 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346789 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344628 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002048 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001731 :DIS : CHARGE DISTANCE ( 0.0002048 for atom 2 spin 1) 0.0001788 :BIG check (qbig,qrms,qtot) 0.683D-04 0.128D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66578 DISTAN 0.0001150 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0000790 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.4299 Expected 0.2127 Next 0.9997 All 0.1904 :INFO : Bounds 0.110D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.113 RED 0.430 PRED 0.213 NEXT 1.000 :INFO : DMIXM and Projections 0.100D+00 0.100D+01 :DIRP : |BROYD|= 0.247D-03 |PRATT|= 0.248D-03 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.439D-03 |PRATT|= 0.438D-03 ANGLE= 10.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344842 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989235 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.009 0.000 0.000 121.009 partial forces TOTAL FORCE 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 0.000 121.009 partial forces TOTAL FORCE WITH 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 121.009000000 partial forces ------- Ba122.scf0 -------- --------- :ITE970:970. 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 = 0.17813E+00 :EFG001: EFG = -8.21590 *10**21 V / m**2 V20 TOT/SRF= -7.11518 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10795 0.00000 0.00000 4.10795 0.00000 0.00000 0.00000 4.10795 0.00000 0.00000 4.10795 0.00000 0.00000 0.00000 -8.21590 0.00000 0.00000 -8.21590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 0.93452 *10**21 V / m**2 V20 TOT/SRF= 0.80932 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46726 0.00000 0.00000 -0.46726 0.00000 0.00000 0.00000 -0.46726 0.00000 0.00000 -0.46726 0.00000 0.00000 0.00000 0.93452 0.00000 0.00000 0.93452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.35225 *10**21 V / m**2 V20 TOT/SRF= -0.30505 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17612 0.00000 0.00000 0.17612 0.00000 0.00000 0.00000 0.17612 0.00000 0.00000 0.17612 0.00000 0.00000 0.00000 -0.35225 0.00000 0.00000 -0.35225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.438 0.000 0.000 575.438 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117589E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040429E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853511E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853511E-03 :DEN : DENSITY INTEGRALS = -12241.305313 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77969 -0.77969 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51975 -0.77969 -0.74006 v5,v5c,v5x -1.51975 -0.77969 -0.74006 :VZERY:v0,v0c,v0x -1.84201 -1.07964 -0.76237 v5,v5c,v5x -1.84201 -1.07964 -0.76237 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849660 -3.3849660 -3.3799634 -3.3799634 -3.3765346 :EIG00006: -3.3754527 -2.0032388 -2.0032194 -2.0032194 -2.0032094 :EIG00011: -2.0032094 -2.0031762 -2.0023444 -2.0022789 -2.0022175 :EIG00016: -2.0021315 -1.4608125 -0.4017453 -0.3577624 -0.3577624 :EIG00021: -0.3150786 -0.1766397 0.1965069 0.2980572 0.3115873 :EIG00026: 0.3115873 0.3516583 0.3780592 0.3780592 0.4541947 :EIG00031: 0.4581390 0.4968512 0.5174478 0.5174478 0.5407726 :EIG00036: 0.6199957 0.7191219 0.7257529 0.7257529 0.7897630 :EIG00041: 0.8522620 0.8795978 0.9021348 0.9596256 0.9596256 :EIG00046: 0.9784065 1.1288366 1.1331707 1.1331707 1.1676733 :EIG00051: 1.1895669 1.1952184 1.1960013 1.1960013 1.2329242 :EIG00056: 1.2329242 1.2870948 1.4078312 1.4078312 1.4771436 :EIG00061: 1.5350596 1.5642475 1.5782909 1.5904386 1.5904386 :EIG00066: 1.6492762 1.8969392 1.9006903 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303326 0.344902 2.00000000 :BAN00027: 27 0.318623 0.361742 2.00000000 :BAN00028: 28 0.334920 0.394175 2.00000000 :BAN00029: 29 0.367755 0.420002 2.00000000 :BAN00030: 30 0.402422 0.457367 2.00000000 :BAN00031: 31 0.411781 0.496946 2.00000000 :BAN00032: 32 0.425797 0.502785 2.00000000 :BAN00033: 33 0.449659 0.531414 1.94067430 :BAN00034: 34 0.462255 0.532162 1.86427710 :BAN00035: 35 0.479163 0.605987 0.12712081 :BAN00036: 36 0.486041 0.632966 0.06792778 :BAN00037: 37 0.561149 0.719122 0.00000000 :BAN00038: 38 0.568484 0.725753 0.00000000 :BAN00039: 39 0.688528 0.843000 0.00000000 :BAN00040: 40 0.754852 0.907350 0.00000000 :BAN00041: 41 0.839315 0.960788 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60044 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3112 0.1986 0.3784 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235069 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1773 0.0268 2.1246 4.3084 0.0000 1.2795 1.2618 1.1830 2.4531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2811 0.3694 0.3151 6.1010 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.073856 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803010 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589710.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5720 0.3161 0.0572 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.371529 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432514714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2178055995 = 26.1855499386 sum_i Sigma_oo(i)*n(i)/2= 81.9922690865 *n/2= 81.979816103 :EORB -0.70000269416 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325967031 Ry :2S 001: 2S -431.308760640 Ry :2PP001: 2P* -406.201393389 Ry :2P 001: 2P -378.143473104 Ry :3S 001: 3S -90.233158848 Ry :3PP001: 3P* -79.700304750 Ry :3P 001: 3P -74.276876653 Ry :3DD001: 3D* -55.807480438 Ry :3D 001: 3D -54.651473324 Ry :4S 001: 4S -16.878424056 Ry :4PP001: 4P* -13.050331526 Ry :4P 001: 4P -11.920175004 Ry :4DD001: 4D* -5.670433050 Ry :4D 001: 4D -5.478366251 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280560241 Ry :2S 002: 2S -59.205206296 Ry :2PP002: 2P* -50.907370459 Ry :2P 002: 2P -49.989951823 Ry :3S 002: 3S -5.874051952 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.120 0.000 0.000 -454.120 :1S 003: 1S -860.107045721 Ry :2S 003: 2S -108.239732359 Ry :2PP003: 2P* -96.596258417 Ry :2P 003: 2P -93.908977242 Ry :3S 003: 3S -12.996926938 Ry :3PP003: 3P* -9.085898402 Ry :3P 003: 3P -8.716857085 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900185 0.000000 485343.552026 485746.452211 :RTO002: 2 6.068838 0.000000 15302.946208 15309.015046 :RTO003: 3 40.992342 0.000000 36570.160113 36611.152455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2484617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359375 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022021 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344842 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010428 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006126 :DIS : CHARGE DISTANCE ( 0.0010428 for atom 2 spin 1) 0.0007357 :BIG check (qbig,qrms,qtot) 0.348D-03 0.553D-03 0.736D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66582 DISTAN 0.0001873 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0002959 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 2.8894 Expected 0.9997 Next 0.2966 All 3.2396 :INFO : Bounds 0.500D-01 0.200D+00 0.337D+00 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.014 RED 2.889 PRED 1.000 NEXT 0.297 :INFO : DMIXM and Projections 0.500D-01 0.297D+00 :DIRP : |BROYD|= 0.238D-03 |PRATT|= 0.198D-03 ANGLE= 142.6 DEGREES :DIRB : |BROYD|= 0.984D-03 |PRATT|= 0.704D-03 ANGLE= 146.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985794 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.318 0.000 0.000 121.318 partial forces TOTAL FORCE 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 0.000 121.318 partial forces TOTAL FORCE WITH 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 121.318000000 partial forces ------- Ba122.scf0 -------- --------- :ITE971:971. 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 = 0.17813E+00 :EFG001: EFG = -8.21287 *10**21 V / m**2 V20 TOT/SRF= -7.11255 -0.04183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10643 0.00000 0.00000 4.10643 0.00000 0.00000 0.00000 4.10643 0.00000 0.00000 4.10643 0.00000 0.00000 0.00000 -8.21287 0.00000 0.00000 -8.21287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 0.92795 *10**21 V / m**2 V20 TOT/SRF= 0.80363 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46398 0.00000 0.00000 -0.46398 0.00000 0.00000 0.00000 -0.46398 0.00000 0.00000 -0.46398 0.00000 0.00000 0.00000 0.92795 0.00000 0.00000 0.92795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.35107 *10**21 V / m**2 V20 TOT/SRF= -0.30404 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17554 0.00000 0.00000 0.17554 0.00000 0.00000 0.00000 0.17554 0.00000 0.00000 0.17554 0.00000 0.00000 0.00000 -0.35107 0.00000 0.00000 -0.35107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.944 0.000 0.000 574.944 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117585E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117585E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039928E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853661E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853661E-03 :DEN : DENSITY INTEGRALS = -12241.304073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77971 -0.77971 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51976 -0.77971 -0.74005 v5,v5c,v5x -1.51976 -0.77971 -0.74005 :VZERY:v0,v0c,v0x -1.84201 -1.07964 -0.76237 v5,v5c,v5x -1.84201 -1.07964 -0.76237 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849799 -3.3849799 -3.3799774 -3.3799774 -3.3765415 :EIG00006: -3.3754595 -2.0032357 -2.0032173 -2.0032173 -2.0032073 :EIG00011: -2.0032073 -2.0031731 -2.0023412 -2.0022771 -2.0022143 :EIG00016: -2.0021297 -1.4608179 -0.4017451 -0.3577693 -0.3577693 :EIG00021: -0.3150743 -0.1766363 0.1965038 0.2980530 0.3115862 :EIG00026: 0.3115862 0.3516498 0.3780605 0.3780605 0.4541881 :EIG00031: 0.4581333 0.4968394 0.5174446 0.5174446 0.5407595 :EIG00036: 0.6199912 0.7191193 0.7257501 0.7257501 0.7897668 :EIG00041: 0.8522597 0.8795972 0.9021353 0.9596252 0.9596252 :EIG00046: 0.9783992 1.1288374 1.1331621 1.1331621 1.1676670 :EIG00051: 1.1895619 1.1952133 1.1959966 1.1959966 1.2329247 :EIG00056: 1.2329247 1.2870892 1.4078286 1.4078286 1.4771465 :EIG00061: 1.5350591 1.5642501 1.5782920 1.5904337 1.5904337 :EIG00066: 1.6492721 1.8969453 1.9006931 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303325 0.344904 2.00000000 :BAN00027: 27 0.318622 0.361741 2.00000000 :BAN00028: 28 0.334918 0.394173 2.00000000 :BAN00029: 29 0.367755 0.419994 2.00000000 :BAN00030: 30 0.402418 0.457361 2.00000000 :BAN00031: 31 0.411778 0.496934 2.00000000 :BAN00032: 32 0.425790 0.502781 2.00000000 :BAN00033: 33 0.449652 0.531412 1.94067682 :BAN00034: 34 0.462249 0.532160 1.86427270 :BAN00035: 35 0.479156 0.605982 0.12712144 :BAN00036: 36 0.486034 0.632961 0.06792904 :BAN00037: 37 0.561140 0.719119 0.00000000 :BAN00038: 38 0.568475 0.725750 0.00000000 :BAN00039: 39 0.688524 0.843002 0.00000000 :BAN00040: 40 0.754848 0.907345 0.00000000 :BAN00041: 41 0.839310 0.960786 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60044 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3112 0.1986 0.3784 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235553 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1774 0.0268 2.1246 4.3084 0.0000 1.2795 1.2618 1.1830 2.4531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2811 0.3694 0.3151 6.1010 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.076182 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.802987 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589710.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5720 0.3161 0.0572 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.371749 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432716567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2178055995 = 26.1855499386 sum_i Sigma_oo(i)*n(i)/2= 81.9922690865 *n/2= 81.979816103 :EORB -0.70000269416 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325980287 Ry :2S 001: 2S -431.308774723 Ry :2PP001: 2P* -406.201407282 Ry :2P 001: 2P -378.143487060 Ry :3S 001: 3S -90.233173894 Ry :3PP001: 3P* -79.700319768 Ry :3P 001: 3P -74.276891661 Ry :3DD001: 3D* -55.807495408 Ry :3D 001: 3D -54.651488298 Ry :4S 001: 4S -16.878436295 Ry :4PP001: 4P* -13.050343543 Ry :4P 001: 4P -11.920186772 Ry :4DD001: 4D* -5.670444181 Ry :4D 001: 4D -5.478377294 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280586091 Ry :2S 002: 2S -59.205227818 Ry :2PP002: 2P* -50.907392632 Ry :2P 002: 2P -49.989973936 Ry :3S 002: 3S -5.874064268 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.877 0.000 0.000 -453.877 :1S 003: 1S -860.107042964 Ry :2S 003: 2S -108.239731415 Ry :2PP003: 2P* -96.596257282 Ry :2P 003: 2P -93.908976132 Ry :3S 003: 3S -12.996924606 Ry :3PP003: 3P* -9.085896020 Ry :3P 003: 3P -8.716854649 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900606 0.000000 485343.552312 485746.452918 :RTO002: 2 6.068821 0.000000 15302.946568 15309.015389 :RTO003: 3 40.992228 0.000000 36570.159388 36611.151616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2483847 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694264 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0359999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8021784 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028504 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003810 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010846 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006429 :DIS : CHARGE DISTANCE ( 0.0010846 for atom 2 spin 1) 0.0007672 :BIG check (qbig,qrms,qtot) 0.362D-03 0.577D-03 0.767D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66577 DISTAN 0.0001981 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0003206 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 1.0706 Expected 0.2966 Next 0.2565 All 1.0815 :INFO : Bounds 0.462D-01 0.200D+00 0.390D+00 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 3.926 RED 1.071 PRED 0.297 NEXT 0.257 :INFO : DMIXM and Projections 0.462D-01 0.257D+00 :DIRP : |BROYD|= 0.382D-03 |PRATT|= 0.189D-03 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.702D-03 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555362 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697881 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345080 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028298 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985808 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.067 0.000 0.000 121.067 partial forces TOTAL FORCE 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 0.000 121.067 partial forces TOTAL FORCE WITH 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 121.067000000 partial forces ------- Ba122.scf0 -------- --------- :ITE972:972. 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 = 0.17812E+00 :EFG001: EFG = -8.21932 *10**21 V / m**2 V20 TOT/SRF= -7.11814 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.10966 0.00000 0.00000 4.10966 0.00000 0.00000 0.00000 4.10966 0.00000 0.00000 4.10966 0.00000 0.00000 0.00000 -8.21932 0.00000 0.00000 -8.21932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 0.93720 *10**21 V / m**2 V20 TOT/SRF= 0.81164 -0.03025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46860 0.00000 0.00000 -0.46860 0.00000 0.00000 0.00000 -0.46860 0.00000 0.00000 -0.46860 0.00000 0.00000 0.00000 0.93720 0.00000 0.00000 0.93720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.35380 *10**21 V / m**2 V20 TOT/SRF= -0.30640 -0.00688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17690 0.00000 0.00000 0.17690 0.00000 0.00000 0.00000 0.17690 0.00000 0.00000 0.17690 0.00000 0.00000 0.00000 -0.35380 0.00000 0.00000 -0.35380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.636 0.000 0.000 575.636 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117442E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117442E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040704E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853362E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3853362E-03 :DEN : DENSITY INTEGRALS = -12241.305495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77970 -0.77970 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51975 -0.77970 -0.74006 v5,v5c,v5x -1.51975 -0.77970 -0.74006 :VZERY:v0,v0c,v0x -1.84200 -1.07964 -0.76237 v5,v5c,v5x -1.84200 -1.07964 -0.76237 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849565 -3.3849565 -3.3799538 -3.3799538 -3.3765202 :EIG00006: -3.3754382 -2.0032446 -2.0032244 -2.0032244 -2.0032144 :EIG00011: -2.0032144 -2.0031819 -2.0023501 -2.0022836 -2.0022232 :EIG00016: -2.0021362 -1.4608167 -0.4017504 -0.3577660 -0.3577660 :EIG00021: -0.3150795 -0.1766421 0.1965091 0.2980614 0.3115934 :EIG00026: 0.3115934 0.3516664 0.3780622 0.3780622 0.4542032 :EIG00031: 0.4581498 0.4968595 0.5174552 0.5174552 0.5407816 :EIG00036: 0.6199923 0.7191227 0.7257553 0.7257553 0.7897610 :EIG00041: 0.8522601 0.8796010 0.9021368 0.9596236 0.9596236 :EIG00046: 0.9784037 1.1288381 1.1331688 1.1331688 1.1676699 :EIG00051: 1.1895658 1.1952146 1.1959988 1.1959988 1.2329236 :EIG00056: 1.2329236 1.2870952 1.4078314 1.4078314 1.4771425 :EIG00061: 1.5350584 1.5642462 1.5782925 1.5904391 1.5904391 :EIG00066: 1.6492756 1.8969372 1.9006906 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303332 0.344902 2.00000000 :BAN00027: 27 0.318629 0.361744 2.00000000 :BAN00028: 28 0.334925 0.394182 2.00000000 :BAN00029: 29 0.367759 0.420011 2.00000000 :BAN00030: 30 0.402428 0.457378 2.00000000 :BAN00031: 31 0.411788 0.496954 2.00000000 :BAN00032: 32 0.425804 0.502786 2.00000000 :BAN00033: 33 0.449669 0.531421 1.94066400 :BAN00034: 34 0.462265 0.532169 1.86426551 :BAN00035: 35 0.479174 0.605990 0.12712506 :BAN00036: 36 0.486049 0.632968 0.06793868 :BAN00037: 37 0.561158 0.719123 0.00000000 :BAN00038: 38 0.568493 0.725755 0.00000000 :BAN00039: 39 0.688527 0.842999 0.00000000 :BAN00040: 40 0.754850 0.907348 0.00000000 :BAN00041: 41 0.839313 0.960786 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00824 :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 = 0.60045 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0460 0.0255 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1873 0.3112 0.1986 0.3785 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235027 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036735 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1772 0.0268 2.1246 4.3084 0.0000 1.2795 1.2618 1.1830 2.4530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2811 0.3694 0.3151 6.1009 0.4390 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.075613 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803040 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5304 1.0593 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5721 0.3161 0.0572 0.4208 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.371416 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432381027 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2178055995 = 26.1855499386 sum_i Sigma_oo(i)*n(i)/2= 81.9922690865 *n/2= 81.979816103 :EORB -0.70000269416 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325967111 Ry :2S 001: 2S -431.308760172 Ry :2PP001: 2P* -406.201393043 Ry :2P 001: 2P -378.143472717 Ry :3S 001: 3S -90.233157789 Ry :3PP001: 3P* -79.700303708 Ry :3P 001: 3P -74.276875617 Ry :3DD001: 3D* -55.807479423 Ry :3D 001: 3D -54.651472306 Ry :4S 001: 4S -16.878424719 Ry :4PP001: 4P* -13.050332319 Ry :4P 001: 4P -11.920175944 Ry :4DD001: 4D* -5.670434352 Ry :4D 001: 4D -5.478367605 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280548139 Ry :2S 002: 2S -59.205196248 Ry :2PP002: 2P* -50.907360204 Ry :2P 002: 2P -49.989941587 Ry :3S 002: 3S -5.874040733 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.212 0.000 0.000 -454.212 :1S 003: 1S -860.107052195 Ry :2S 003: 2S -108.239737098 Ry :2PP003: 2P* -96.596263352 Ry :2P 003: 2P -93.908982150 Ry :3S 003: 3S -12.996932238 Ry :3PP003: 3P* -9.085903719 Ry :3P 003: 3P -8.716862427 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900367 0.000000 485343.551863 485746.452230 :RTO002: 2 6.068774 0.000000 15302.946129 15309.014903 :RTO003: 3 40.992468 0.000000 36570.160593 36611.153061 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2485617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0358487 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8022314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555362 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697881 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345080 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028298 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009740 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005717 :DIS : CHARGE DISTANCE ( 0.0009740 for atom 2 spin 1) 0.0006870 :BIG check (qbig,qrms,qtot) 0.325D-03 0.517D-03 0.687D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66584 DISTAN 0.0001780 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0002839 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 0.8920 Expected 0.2565 Next 0.1309 All 0.8866 :INFO : Bounds 0.522D-01 0.200D+00 0.764D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 3.840 RED 0.892 PRED 0.257 NEXT 0.131 :INFO : DMIXM and Projections 0.522D-01 0.131D+00 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.187D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.623D-02 |PRATT|= 0.701D-03 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554035 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697412 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347070 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027207 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985773 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.424 0.000 0.000 121.424 partial forces TOTAL FORCE 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 0.000 121.424 partial forces TOTAL FORCE WITH 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 121.424000000 partial forces ------- Ba122.scf0 -------- --------- :ITE973:973. 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 = 0.17804E+00 :EFG001: EFG = -8.25058 *10**21 V / m**2 V20 TOT/SRF= -7.14522 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12529 0.00000 0.00000 4.12529 0.00000 0.00000 0.00000 4.12529 0.00000 0.00000 4.12529 0.00000 0.00000 0.00000 -8.25058 0.00000 0.00000 -8.25058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51042E+00 :EFG002: EFG = 0.98242 *10**21 V / m**2 V20 TOT/SRF= 0.85080 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49121 0.00000 0.00000 -0.49121 0.00000 0.00000 0.00000 -0.49121 0.00000 0.00000 -0.49121 0.00000 0.00000 0.00000 0.98242 0.00000 0.00000 0.98242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.36892 *10**21 V / m**2 V20 TOT/SRF= -0.31950 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18446 0.00000 0.00000 0.18446 0.00000 0.00000 0.00000 0.18446 0.00000 0.00000 0.18446 0.00000 0.00000 0.00000 -0.36892 0.00000 0.00000 -0.36892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.208 0.000 0.000 576.208 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117081E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117081E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042942E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042942E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851447E-03 :DEN : DENSITY INTEGRALS = -12241.301662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51979 -0.77974 -0.74005 v5,v5c,v5x -1.51979 -0.77974 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07962 -0.76237 v5,v5c,v5x -1.84199 -1.07962 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848892 -3.3848892 -3.3798867 -3.3798867 -3.3764894 :EIG00006: -3.3754075 -2.0032790 -2.0032505 -2.0032505 -2.0032405 :EIG00011: -2.0032405 -2.0032164 -2.0023848 -2.0023071 -2.0022579 :EIG00016: -2.0021597 -1.4608926 -0.4018230 -0.3578356 -0.3578356 :EIG00021: -0.3150681 -0.1766528 0.1965276 0.2981133 0.3116263 :EIG00026: 0.3116263 0.3517515 0.3780839 0.3780839 0.4542320 :EIG00031: 0.4581931 0.4969382 0.5174903 0.5174903 0.5408635 :EIG00036: 0.6199349 0.7191308 0.7257517 0.7257517 0.7897460 :EIG00041: 0.8522228 0.8796133 0.9021598 0.9595966 0.9595966 :EIG00046: 0.9783469 1.1288377 1.1331141 1.1331141 1.1676015 :EIG00051: 1.1895266 1.1951436 1.1959472 1.1959472 1.2329211 :EIG00056: 1.2329211 1.2870859 1.4078257 1.4078257 1.4771375 :EIG00061: 1.5350431 1.5642299 1.5783104 1.5904198 1.5904198 :EIG00066: 1.6492491 1.8969168 1.9006976 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303362 0.344903 2.00000000 :BAN00027: 27 0.318664 0.361771 2.00000000 :BAN00028: 28 0.334967 0.394229 2.00000000 :BAN00029: 29 0.367787 0.420081 2.00000000 :BAN00030: 30 0.402479 0.457423 2.00000000 :BAN00031: 31 0.411841 0.497033 2.00000000 :BAN00032: 32 0.425842 0.502787 2.00000000 :BAN00033: 33 0.449724 0.531458 1.94058760 :BAN00034: 34 0.462311 0.532207 1.86429857 :BAN00035: 35 0.479222 0.605988 0.12715901 :BAN00036: 36 0.486093 0.632965 0.06794389 :BAN00037: 37 0.561216 0.719131 0.00000000 :BAN00038: 38 0.568554 0.725752 0.00000000 :BAN00039: 39 0.688483 0.842974 0.00000000 :BAN00040: 40 0.754819 0.907309 0.00000000 :BAN00041: 41 0.839276 0.960759 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60049 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1987 0.3785 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235337 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1767 0.0268 2.1246 4.3083 0.0000 1.2794 1.2615 1.1828 2.4530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2811 0.3694 0.3151 6.1004 0.4390 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.065112 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803204 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5305 1.0594 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5722 0.3161 0.0572 0.4208 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.369773 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431896660 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2178055995 = 26.1855499386 sum_i Sigma_oo(i)*n(i)/2= 81.9922690865 *n/2= 81.979816103 :EORB -0.70000269416 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326037719 Ry :2S 001: 2S -431.308822306 Ry :2PP001: 2P* -406.201457101 Ry :2P 001: 2P -378.143536130 Ry :3S 001: 3S -90.233206643 Ry :3PP001: 3P* -79.700353103 Ry :3P 001: 3P -74.276924664 Ry :3DD001: 3D* -55.807529775 Ry :3D 001: 3D -54.651522489 Ry :4S 001: 4S -16.878479686 Ry :4PP001: 4P* -13.050388095 Ry :4P 001: 4P -11.920232571 Ry :4DD001: 4D* -5.670493266 Ry :4D 001: 4D -5.478426825 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280582027 Ry :2S 002: 2S -59.205229443 Ry :2PP002: 2P* -50.907395046 Ry :2P 002: 2P -49.989976259 Ry :3S 002: 3S -5.873989872 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.308 0.000 0.000 -454.308 :1S 003: 1S -860.107097376 Ry :2S 003: 2S -108.239764908 Ry :2PP003: 2P* -96.596293250 Ry :2P 003: 2P -93.909011771 Ry :3S 003: 3S -12.996961884 Ry :3PP003: 3P* -9.085933562 Ry :3P 003: 3P -8.716892475 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903399 0.000000 485343.552442 485746.455842 :RTO002: 2 6.068016 0.000000 15302.946925 15309.014941 :RTO003: 3 40.993151 0.000000 36570.165568 36611.158719 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696317 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352816 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554035 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697412 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347070 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027207 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003093 :DIS : CHARGE DISTANCE ( 0.0004102 for atom 2 spin 1) 0.0003093 :BIG check (qbig,qrms,qtot) 0.137D-03 0.232D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66611 DISTAN 0.0000842 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001249 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.4566 Expected 0.1309 Next 0.2058 All 0.4421 :INFO : Bounds 0.104D+00 0.200D+00 0.486D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.743 RED 0.457 PRED 0.131 NEXT 0.206 :INFO : DMIXM and Projections 0.104D+00 0.206D+00 :DIRP : |BROYD|= 0.741D-03 |PRATT|= 0.173D-03 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.260D-02 |PRATT|= 0.619D-03 ANGLE= 34.3 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347903 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026628 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985646 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.900 0.000 0.000 121.900 partial forces TOTAL FORCE 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 0.000 121.900 partial forces TOTAL FORCE WITH 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 121.900000000 partial forces ------- Ba122.scf0 -------- --------- :ITE974:974. 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 = 0.17800E+00 :EFG001: EFG = -8.26537 *10**21 V / m**2 V20 TOT/SRF= -7.15802 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13268 0.00000 0.00000 4.13268 0.00000 0.00000 0.00000 4.13268 0.00000 0.00000 4.13268 0.00000 0.00000 0.00000 -8.26537 0.00000 0.00000 -8.26537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.00032 *10**21 V / m**2 V20 TOT/SRF= 0.86630 -0.03005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50016 0.00000 0.00000 -0.50016 0.00000 0.00000 0.00000 -0.50016 0.00000 0.00000 -0.50016 0.00000 0.00000 0.00000 1.00032 0.00000 0.00000 1.00032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.37584 *10**21 V / m**2 V20 TOT/SRF= -0.32549 -0.00706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18792 0.00000 0.00000 0.18792 0.00000 0.00000 0.00000 0.18792 0.00000 0.00000 0.18792 0.00000 0.00000 0.00000 -0.37584 0.00000 0.00000 -0.37584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.617 0.000 0.000 576.617 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116871E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043481E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850510E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850510E-03 :DEN : DENSITY INTEGRALS = -12241.299674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74005 v5,v5c,v5x -1.51980 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07961 -0.76237 v5,v5c,v5x -1.84198 -1.07961 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848665 -3.3848665 -3.3798641 -3.3798641 -3.3764790 :EIG00006: -3.3753971 -2.0033025 -2.0032703 -2.0032703 -2.0032603 :EIG00011: -2.0032603 -2.0032399 -2.0024083 -2.0023257 -2.0022814 :EIG00016: -2.0021783 -1.4609186 -0.4018493 -0.3578595 -0.3578595 :EIG00021: -0.3150675 -0.1766606 0.1965340 0.2981314 0.3116367 :EIG00026: 0.3116367 0.3517822 0.3780894 0.3780894 0.4542423 :EIG00031: 0.4582085 0.4969655 0.5175021 0.5175021 0.5408924 :EIG00036: 0.6199141 0.7191317 0.7257475 0.7257475 0.7897385 :EIG00041: 0.8522088 0.8796176 0.9021664 0.9595869 0.9595869 :EIG00046: 0.9783270 1.1288369 1.1330958 1.1330958 1.1675780 :EIG00051: 1.1895140 1.1951192 1.1959299 1.1959299 1.2329187 :EIG00056: 1.2329187 1.2870826 1.4078246 1.4078246 1.4771338 :EIG00061: 1.5350376 1.5642226 1.5783149 1.5904138 1.5904138 :EIG00066: 1.6492403 1.8969074 1.9007000 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303371 0.344902 2.00000000 :BAN00027: 27 0.318675 0.361779 2.00000000 :BAN00028: 28 0.334981 0.394245 2.00000000 :BAN00029: 29 0.367795 0.420107 2.00000000 :BAN00030: 30 0.402497 0.457439 2.00000000 :BAN00031: 31 0.411860 0.497060 2.00000000 :BAN00032: 32 0.425854 0.502787 2.00000000 :BAN00033: 33 0.449744 0.531471 1.94056075 :BAN00034: 34 0.462327 0.532219 1.86431424 :BAN00035: 35 0.479239 0.605986 0.12717560 :BAN00036: 36 0.486109 0.632962 0.06794941 :BAN00037: 37 0.561236 0.719132 0.00000000 :BAN00038: 38 0.568575 0.725748 0.00000000 :BAN00039: 39 0.688468 0.842964 0.00000000 :BAN00040: 40 0.754808 0.907295 0.00000000 :BAN00041: 41 0.839263 0.960748 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3785 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235415 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4330 6.1765 0.0268 2.1246 4.3083 0.0000 1.2794 1.2614 1.1828 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3694 0.3151 6.1002 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.061531 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803281 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5305 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5723 0.3161 0.0572 0.4209 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.369031 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431982202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2178055995 = 26.1855499386 sum_i Sigma_oo(i)*n(i)/2= 81.9922690865 *n/2= 81.979816103 :EORB -0.70000269416 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326059099 Ry :2S 001: 2S -431.308840759 Ry :2PP001: 2P* -406.201476237 Ry :2P 001: 2P -378.143555037 Ry :3S 001: 3S -90.233220351 Ry :3PP001: 3P* -79.700367000 Ry :3P 001: 3P -74.276938445 Ry :3DD001: 3D* -55.807544019 Ry :3D 001: 3D -54.651536674 Ry :4S 001: 4S -16.878496174 Ry :4PP001: 4P* -13.050404916 Ry :4P 001: 4P -11.920249746 Ry :4DD001: 4D* -5.670511407 Ry :4D 001: 4D -5.478445095 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280596320 Ry :2S 002: 2S -59.205246191 Ry :2PP002: 2P* -50.907412109 Ry :2P 002: 2P -49.989993284 Ry :3S 002: 3S -5.873973166 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.448 0.000 0.000 -454.448 :1S 003: 1S -860.107127264 Ry :2S 003: 2S -108.239786975 Ry :2PP003: 2P* -96.596316287 Ry :2P 003: 2P -93.909034679 Ry :3S 003: 3S -12.996983453 Ry :3PP003: 3P* -9.085955188 Ry :3P 003: 3P -8.716914156 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904248 0.000000 485343.552553 485746.456801 :RTO002: 2 6.067700 0.000000 15302.947232 15309.014933 :RTO003: 3 40.993586 0.000000 36570.167661 36611.161247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350660 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347903 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026628 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001941 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001838 :DIS : CHARGE DISTANCE ( 0.0001941 for atom 2 spin 1) 0.0001570 :BIG check (qbig,qrms,qtot) 0.647D-04 0.120D-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 15.66621 DISTAN 0.0000475 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000627 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 0.5340 Expected 0.2058 Next 0.1883 All 0.5069 :INFO : Bounds 0.200D+00 0.200D+00 0.531D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.628 RED 0.534 PRED 0.206 NEXT 0.188 :INFO : DMIXM and Projections 0.200D+00 0.188D+00 :DIRP : |BROYD|= 0.185D-03 |PRATT|= 0.181D-03 ANGLE= 49.8 DEGREES :DIRB : |BROYD|= 0.626D-03 |PRATT|= 0.600D-03 ANGLE= 104.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554112 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347809 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026382 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985598 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.169 0.000 0.000 122.169 partial forces TOTAL FORCE 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 0.000 122.169 partial forces TOTAL FORCE WITH 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 122.169000000 partial forces ------- Ba122.scf0 -------- --------- :ITE975:975. 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 = 0.17802E+00 :EFG001: EFG = -8.26905 *10**21 V / m**2 V20 TOT/SRF= -7.16121 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13453 0.00000 0.00000 4.13453 0.00000 0.00000 0.00000 4.13453 0.00000 0.00000 4.13453 0.00000 0.00000 0.00000 -8.26905 0.00000 0.00000 -8.26905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51044E+00 :EFG002: EFG = 0.99459 *10**21 V / m**2 V20 TOT/SRF= 0.86134 -0.03007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49729 0.00000 0.00000 -0.49729 0.00000 0.00000 0.00000 -0.49729 0.00000 0.00000 -0.49729 0.00000 0.00000 0.00000 0.99459 0.00000 0.00000 0.99459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.37667 *10**21 V / m**2 V20 TOT/SRF= -0.32621 -0.00705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18834 0.00000 0.00000 0.18834 0.00000 0.00000 0.00000 0.18834 0.00000 0.00000 0.18834 0.00000 0.00000 0.00000 -0.37667 0.00000 0.00000 -0.37667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.123 0.000 0.000 577.123 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116711E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116711E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042018E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850160E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850160E-03 :DEN : DENSITY INTEGRALS = -12241.299819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51978 -0.77973 -0.74005 v5,v5c,v5x -1.51978 -0.77973 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76237 v5,v5c,v5x -1.84198 -1.07962 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848758 -3.3848758 -3.3798733 -3.3798733 -3.3764774 :EIG00006: -3.3753955 -2.0033212 -2.0032888 -2.0032888 -2.0032788 :EIG00011: -2.0032788 -2.0032585 -2.0024268 -2.0023442 -2.0022999 :EIG00016: -2.0021968 -1.4608989 -0.4018344 -0.3578416 -0.3578416 :EIG00021: -0.3150790 -0.1766686 0.1965307 0.2981218 0.3116298 :EIG00026: 0.3116298 0.3517696 0.3780809 0.3780809 0.4542418 :EIG00031: 0.4582054 0.4969534 0.5174977 0.5174977 0.5408812 :EIG00036: 0.6199267 0.7191267 0.7257444 0.7257444 0.7897362 :EIG00041: 0.8522165 0.8796165 0.9021593 0.9595928 0.9595928 :EIG00046: 0.9783410 1.1288356 1.1331116 1.1331116 1.1675958 :EIG00051: 1.1895269 1.1951377 1.1959441 1.1959441 1.2329157 :EIG00056: 1.2329157 1.2870862 1.4078283 1.4078283 1.4771302 :EIG00061: 1.5350412 1.5642223 1.5783081 1.5904216 1.5904216 :EIG00066: 1.6492489 1.8969058 1.9006981 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303365 0.344896 2.00000000 :BAN00027: 27 0.318667 0.361769 2.00000000 :BAN00028: 28 0.334971 0.394240 2.00000000 :BAN00029: 29 0.367786 0.420097 2.00000000 :BAN00030: 30 0.402489 0.457435 2.00000000 :BAN00031: 31 0.411854 0.497048 2.00000000 :BAN00032: 32 0.425849 0.502788 2.00000000 :BAN00033: 33 0.449738 0.531465 1.94056798 :BAN00034: 34 0.462323 0.532214 1.86430091 :BAN00035: 35 0.479234 0.605988 0.12717356 :BAN00036: 36 0.486103 0.632961 0.06795755 :BAN00037: 37 0.561230 0.719127 0.00000000 :BAN00038: 38 0.568567 0.725744 0.00000000 :BAN00039: 39 0.688478 0.842966 0.00000000 :BAN00040: 40 0.754815 0.907305 0.00000000 :BAN00041: 41 0.839272 0.960753 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60050 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1987 0.3785 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235111 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035992 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4330 6.1766 0.0268 2.1246 4.3083 0.0000 1.2794 1.2615 1.1828 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3694 0.3151 6.1003 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.064675 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803303 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5305 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5723 0.3161 0.0572 0.4209 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.369054 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432487457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2178055995 = 26.1855499386 sum_i Sigma_oo(i)*n(i)/2= 81.9922690865 *n/2= 81.979816103 :EORB -0.70000269416 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326033611 Ry :2S 001: 2S -431.308817549 Ry :2PP001: 2P* -406.201452563 Ry :2P 001: 2P -378.143531521 Ry :3S 001: 3S -90.233200181 Ry :3PP001: 3P* -79.700346699 Ry :3P 001: 3P -74.276918243 Ry :3DD001: 3D* -55.807523515 Ry :3D 001: 3D -54.651516213 Ry :4S 001: 4S -16.878475955 Ry :4PP001: 4P* -13.050384611 Ry :4P 001: 4P -11.920229358 Ry :4DD001: 4D* -5.670490851 Ry :4D 001: 4D -5.478424517 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280568910 Ry :2S 002: 2S -59.205230259 Ry :2PP002: 2P* -50.907394383 Ry :2P 002: 2P -49.989975719 Ry :3S 002: 3S -5.873978245 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.756 0.000 0.000 -454.756 :1S 003: 1S -860.107146700 Ry :2S 003: 2S -108.239806900 Ry :2PP003: 2P* -96.596336178 Ry :2P 003: 2P -93.909054575 Ry :3S 003: 3S -12.997002287 Ry :3PP003: 3P* -9.085973983 Ry :3P 003: 3P -8.716932913 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903084 0.000000 485343.552196 485746.455280 :RTO002: 2 6.067759 0.000000 15302.946867 15309.014626 :RTO003: 3 40.993936 0.000000 36570.167335 36611.161270 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351064 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8024947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347809 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026382 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002283 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001403 :DIS : CHARGE DISTANCE ( 0.0002283 for atom 2 spin 1) 0.0001623 :BIG check (qbig,qrms,qtot) 0.761D-04 0.122D-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 15.66615 DISTAN 0.0000417 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000711 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 1.0136 Expected 0.1883 Next 0.0875 All 1.1132 :INFO : Bounds 0.180D+00 0.200D+00 0.114D+01 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 3.571 RED 1.014 PRED 0.188 NEXT 0.088 :INFO : DMIXM and Projections 0.180D+00 0.875D-01 :DIRP : |BROYD|= 0.153D-03 |PRATT|= 0.140D-03 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.334D-03 |PRATT|= 0.599D-03 ANGLE= 47.3 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554262 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347844 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985607 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.367 0.000 0.000 122.367 partial forces TOTAL FORCE 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 0.000 122.367 partial forces TOTAL FORCE WITH 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 122.367000000 partial forces ------- Ba122.scf0 -------- --------- :ITE976:976. 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 = 0.17802E+00 :EFG001: EFG = -8.27286 *10**21 V / m**2 V20 TOT/SRF= -7.16450 -0.04175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13643 0.00000 0.00000 4.13643 0.00000 0.00000 0.00000 4.13643 0.00000 0.00000 4.13643 0.00000 0.00000 0.00000 -8.27286 0.00000 0.00000 -8.27286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 0.99414 *10**21 V / m**2 V20 TOT/SRF= 0.86095 -0.03006 V22 TOT/SRF= 0.00000 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 0.99414 0.00000 0.00000 0.99414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.37789 *10**21 V / m**2 V20 TOT/SRF= -0.32727 -0.00706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18895 0.00000 0.00000 0.18895 0.00000 0.00000 0.00000 0.18895 0.00000 0.00000 0.18895 0.00000 0.00000 0.00000 -0.37789 0.00000 0.00000 -0.37789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.231 0.000 0.000 577.231 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116701E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041027E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3849772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3849772E-03 :DEN : DENSITY INTEGRALS = -12241.299746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77973 -0.77973 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51978 -0.77973 -0.74005 v5,v5c,v5x -1.51978 -0.77973 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848714 -3.3848714 -3.3798689 -3.3798689 -3.3764744 :EIG00006: -3.3753925 -2.0033267 -2.0032938 -2.0032938 -2.0032839 :EIG00011: -2.0032839 -2.0032640 -2.0024323 -2.0023491 -2.0023054 :EIG00016: -2.0022017 -1.4608996 -0.4018345 -0.3578429 -0.3578429 :EIG00021: -0.3150804 -0.1766706 0.1965310 0.2981243 0.3116310 :EIG00026: 0.3116310 0.3517740 0.3780809 0.3780809 0.4542435 :EIG00031: 0.4582079 0.4969578 0.5175000 0.5175000 0.5408861 :EIG00036: 0.6199258 0.7191265 0.7257437 0.7257437 0.7897356 :EIG00041: 0.8522162 0.8796175 0.9021607 0.9595930 0.9595930 :EIG00046: 0.9783392 1.1288346 1.1331101 1.1331101 1.1675944 :EIG00051: 1.1895267 1.1951371 1.1959434 1.1959434 1.2329154 :EIG00056: 1.2329154 1.2870861 1.4078284 1.4078284 1.4771297 :EIG00061: 1.5350417 1.5642214 1.5783088 1.5904214 1.5904214 :EIG00066: 1.6492491 1.8969048 1.9006990 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303366 0.344895 2.00000000 :BAN00027: 27 0.318668 0.361770 2.00000000 :BAN00028: 28 0.334973 0.394243 2.00000000 :BAN00029: 29 0.367787 0.420101 2.00000000 :BAN00030: 30 0.402492 0.457438 2.00000000 :BAN00031: 31 0.411857 0.497053 2.00000000 :BAN00032: 32 0.425851 0.502788 2.00000000 :BAN00033: 33 0.449741 0.531467 1.94056276 :BAN00034: 34 0.462326 0.532216 1.86430288 :BAN00035: 35 0.479237 0.605988 0.12717512 :BAN00036: 36 0.486105 0.632961 0.06795925 :BAN00037: 37 0.561233 0.719126 0.00000000 :BAN00038: 38 0.568571 0.725744 0.00000000 :BAN00039: 39 0.688478 0.842967 0.00000000 :BAN00040: 40 0.754815 0.907305 0.00000000 :BAN00041: 41 0.839271 0.960752 0.00000000 Energy to separate low and high energystates: 0.12964 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1987 0.3785 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235053 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4330 6.1765 0.0268 2.1246 4.3083 0.0000 1.2794 1.2614 1.1828 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3694 0.3151 6.1002 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.064303 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5305 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5723 0.3161 0.0572 0.4209 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.369038 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432513871 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2178055995 = 26.1855499386 sum_i Sigma_oo(i)*n(i)/2= 81.9922690865 *n/2= 81.979816103 :EORB -0.70000269416 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326035868 Ry :2S 001: 2S -431.308820545 Ry :2PP001: 2P* -406.201455421 Ry :2P 001: 2P -378.143534427 Ry :3S 001: 3S -90.233203766 Ry :3PP001: 3P* -79.700350262 Ry :3P 001: 3P -74.276921807 Ry :3DD001: 3D* -55.807527062 Ry :3D 001: 3D -54.651519763 Ry :4S 001: 4S -16.878478344 Ry :4PP001: 4P* -13.050386904 Ry :4P 001: 4P -11.920231544 Ry :4DD001: 4D* -5.670492803 Ry :4D 001: 4D -5.478426435 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280552422 Ry :2S 002: 2S -59.205219761 Ry :2PP002: 2P* -50.907383016 Ry :2P 002: 2P -49.989964429 Ry :3S 002: 3S -5.873974363 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.822 0.000 0.000 -454.822 :1S 003: 1S -860.107150774 Ry :2S 003: 2S -108.239811281 Ry :2PP003: 2P* -96.596340511 Ry :2P 003: 2P -93.909058915 Ry :3S 003: 3S -12.997007432 Ry :3PP003: 3P* -9.085979149 Ry :3P 003: 3P -8.716938098 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903134 0.000000 485343.552274 485746.455408 :RTO002: 2 6.067725 0.000000 15302.946745 15309.014470 :RTO003: 3 40.994065 0.000000 36570.167277 36611.161342 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350710 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025133 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554262 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347844 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001074 :DIS : CHARGE DISTANCE ( 0.0002040 for atom 2 spin 1) 0.0001398 :BIG check (qbig,qrms,qtot) 0.680D-04 0.106D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66610 DISTAN 0.0000338 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000633 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 0.8518 Expected 0.0875 Next 0.0425 All 0.8871 :INFO : Bounds 0.200D+00 0.200D+00 0.235D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.531 RED 0.852 PRED 0.088 NEXT 0.043 :INFO : DMIXM and Projections 0.200D+00 0.425D-01 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.125D-03 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.784D-03 |PRATT|= 0.592D-03 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026127 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985599 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.409 0.000 0.000 122.409 partial forces TOTAL FORCE 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 0.000 122.409 partial forces TOTAL FORCE WITH 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 122.409000000 partial forces ------- Ba122.scf0 -------- --------- :ITE977:977. 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 = 0.17801E+00 :EFG001: EFG = -8.27733 *10**21 V / m**2 V20 TOT/SRF= -7.16838 -0.04175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13866 0.00000 0.00000 4.13866 0.00000 0.00000 0.00000 4.13866 0.00000 0.00000 4.13866 0.00000 0.00000 0.00000 -8.27733 0.00000 0.00000 -8.27733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51046E+00 :EFG002: EFG = 0.99673 *10**21 V / m**2 V20 TOT/SRF= 0.86319 -0.03003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49836 0.00000 0.00000 -0.49836 0.00000 0.00000 0.00000 -0.49836 0.00000 0.00000 -0.49836 0.00000 0.00000 0.00000 0.99673 0.00000 0.00000 0.99673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.37968 *10**21 V / m**2 V20 TOT/SRF= -0.32881 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18984 0.00000 0.00000 0.18984 0.00000 0.00000 0.00000 0.18984 0.00000 0.00000 0.18984 0.00000 0.00000 0.00000 -0.37968 0.00000 0.00000 -0.37968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.124 0.000 0.000 577.124 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116808E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116808E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040112E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3849285E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3849285E-03 :DEN : DENSITY INTEGRALS = -12241.299107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77974 -0.77974 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51980 -0.77974 -0.74005 v5,v5c,v5x -1.51980 -0.77974 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848621 -3.3848621 -3.3798596 -3.3798596 -3.3764741 :EIG00006: -3.3753922 -2.0033280 -2.0032945 -2.0032945 -2.0032845 :EIG00011: -2.0032845 -2.0032654 -2.0024335 -2.0023495 -2.0023067 :EIG00016: -2.0022021 -1.4609123 -0.4018435 -0.3578558 -0.3578558 :EIG00021: -0.3150768 -0.1766701 0.1965331 0.2981330 0.3116355 :EIG00026: 0.3116355 0.3517869 0.3780849 0.3780849 0.4542447 :EIG00031: 0.4582113 0.4969696 0.5175043 0.5175043 0.5408981 :EIG00036: 0.6199168 0.7191281 0.7257426 0.7257426 0.7897355 :EIG00041: 0.8522108 0.8796190 0.9021662 0.9595899 0.9595899 :EIG00046: 0.9783280 1.1288334 1.1330981 1.1330981 1.1675818 :EIG00051: 1.1895188 1.1951253 1.1959338 1.1959338 1.2329161 :EIG00056: 1.2329161 1.2870836 1.4078266 1.4078266 1.4771305 :EIG00061: 1.5350404 1.5642198 1.5783130 1.5904163 1.5904163 :EIG00066: 1.6492443 1.8969039 1.9007015 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303370 0.344897 2.00000000 :BAN00027: 27 0.318673 0.361774 2.00000000 :BAN00028: 28 0.334979 0.394250 2.00000000 :BAN00029: 29 0.367792 0.420111 2.00000000 :BAN00030: 30 0.402500 0.457442 2.00000000 :BAN00031: 31 0.411865 0.497064 2.00000000 :BAN00032: 32 0.425856 0.502788 2.00000000 :BAN00033: 33 0.449748 0.531472 1.94055110 :BAN00034: 34 0.462330 0.532221 1.86431502 :BAN00035: 35 0.479242 0.605987 0.12717865 :BAN00036: 36 0.486111 0.632960 0.06795523 :BAN00037: 37 0.561241 0.719128 0.00000000 :BAN00038: 38 0.568579 0.725743 0.00000000 :BAN00039: 39 0.688471 0.842964 0.00000000 :BAN00040: 40 0.754810 0.907299 0.00000000 :BAN00041: 41 0.839265 0.960748 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3785 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235177 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4330 6.1765 0.0268 2.1246 4.3083 0.0000 1.2794 1.2614 1.1828 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3694 0.3151 6.1002 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.061622 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803338 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5305 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5723 0.3161 0.0572 0.4209 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.368945 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432406262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2178055995 = 26.1855499386 sum_i Sigma_oo(i)*n(i)/2= 81.9922690865 *n/2= 81.979816103 :EORB -0.70000269416 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326052704 Ry :2S 001: 2S -431.308837534 Ry :2PP001: 2P* -406.201472397 Ry :2P 001: 2P -378.143551408 Ry :3S 001: 3S -90.233220461 Ry :3PP001: 3P* -79.700366975 Ry :3P 001: 3P -74.276938490 Ry :3DD001: 3D* -55.807543821 Ry :3D 001: 3D -54.651536515 Ry :4S 001: 4S -16.878493649 Ry :4PP001: 4P* -13.050402118 Ry :4P 001: 4P -11.920246653 Ry :4DD001: 4D* -5.670507671 Ry :4D 001: 4D -5.478441269 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280550906 Ry :2S 002: 2S -59.205220013 Ry :2PP002: 2P* -50.907383125 Ry :2P 002: 2P -49.989964548 Ry :3S 002: 3S -5.873968655 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.758 0.000 0.000 -454.758 :1S 003: 1S -860.107151224 Ry :2S 003: 2S -108.239811454 Ry :2PP003: 2P* -96.596340718 Ry :2P 003: 2P -93.909059118 Ry :3S 003: 3S -12.997008189 Ry :3PP003: 3P* -9.085979942 Ry :3P 003: 3P -8.716938916 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903821 0.000000 485343.552487 485746.456308 :RTO002: 2 6.067624 0.000000 15302.946863 15309.014487 :RTO003: 3 40.994111 0.000000 36570.167394 36611.161505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350045 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026127 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001464 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000774 :DIS : CHARGE DISTANCE ( 0.0001464 for atom 2 spin 1) 0.0001000 :BIG check (qbig,qrms,qtot) 0.488D-04 0.759D-04 0.100D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66606 DISTAN 0.0000219 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000440 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.6710 Expected 0.0425 Next 0.0508 All 0.6921 :INFO : Bounds 0.289D+00 0.200D+00 0.197D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.503 RED 0.671 PRED 0.043 NEXT 0.051 :INFO : DMIXM and Projections 0.200D+00 0.508D-01 :DIRP : |BROYD|= 0.337D-04 |PRATT|= 0.804D-04 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.409D-03 ANGLE= 35.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026106 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985584 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.366 0.000 0.000 122.366 partial forces TOTAL FORCE 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 0.000 122.366 partial forces TOTAL FORCE WITH 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 122.366000000 partial forces ------- Ba122.scf0 -------- --------- :ITE978:978. 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 = 0.17801E+00 :EFG001: EFG = -8.27790 *10**21 V / m**2 V20 TOT/SRF= -7.16887 -0.04175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13895 0.00000 0.00000 4.13895 0.00000 0.00000 0.00000 4.13895 0.00000 0.00000 4.13895 0.00000 0.00000 0.00000 -8.27790 0.00000 0.00000 -8.27790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51047E+00 :EFG002: EFG = 0.99690 *10**21 V / m**2 V20 TOT/SRF= 0.86334 -0.03002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49845 0.00000 0.00000 -0.49845 0.00000 0.00000 0.00000 -0.49845 0.00000 0.00000 -0.49845 0.00000 0.00000 0.00000 0.99690 0.00000 0.00000 0.99690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.37995 *10**21 V / m**2 V20 TOT/SRF= -0.32904 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18997 0.00000 0.00000 0.18997 0.00000 0.00000 0.00000 0.18997 0.00000 0.00000 0.18997 0.00000 0.00000 0.00000 -0.37995 0.00000 0.00000 -0.37995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.117 0.000 0.000 577.117 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116849E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039936E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3849209E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3849209E-03 :DEN : DENSITY INTEGRALS = -12241.299057 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51980 -0.77975 -0.74005 v5,v5c,v5x -1.51980 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848595 -3.3848595 -3.3798570 -3.3798570 -3.3764726 :EIG00006: -3.3753907 -2.0033288 -2.0032951 -2.0032951 -2.0032852 :EIG00011: -2.0032852 -2.0032662 -2.0024343 -2.0023501 -2.0023074 :EIG00016: -2.0022027 -1.4609143 -0.4018450 -0.3578577 -0.3578577 :EIG00021: -0.3150763 -0.1766701 0.1965336 0.2981348 0.3116368 :EIG00026: 0.3116368 0.3517897 0.3780858 0.3780858 0.4542458 :EIG00031: 0.4582128 0.4969724 0.5175057 0.5175057 0.5409010 :EIG00036: 0.6199156 0.7191285 0.7257429 0.7257429 0.7897354 :EIG00041: 0.8522100 0.8796196 0.9021673 0.9595894 0.9595894 :EIG00046: 0.9783263 1.1288334 1.1330964 1.1330964 1.1675799 :EIG00051: 1.1895178 1.1951235 1.1959323 1.1959323 1.2329162 :EIG00056: 1.2329162 1.2870834 1.4078263 1.4078263 1.4771306 :EIG00061: 1.5350403 1.5642195 1.5783138 1.5904158 1.5904158 :EIG00066: 1.6492438 1.8969037 1.9007020 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303371 0.344897 2.00000000 :BAN00027: 27 0.318675 0.361775 2.00000000 :BAN00028: 28 0.334981 0.394251 2.00000000 :BAN00029: 29 0.367793 0.420113 2.00000000 :BAN00030: 30 0.402501 0.457443 2.00000000 :BAN00031: 31 0.411867 0.497067 2.00000000 :BAN00032: 32 0.425857 0.502788 2.00000000 :BAN00033: 33 0.449750 0.531474 1.94054866 :BAN00034: 34 0.462332 0.532222 1.86431640 :BAN00035: 35 0.479244 0.605987 0.12717945 :BAN00036: 36 0.486113 0.632960 0.06795550 :BAN00037: 37 0.561243 0.719129 0.00000000 :BAN00038: 38 0.568581 0.725743 0.00000000 :BAN00039: 39 0.688470 0.842964 0.00000000 :BAN00040: 40 0.754809 0.907298 0.00000000 :BAN00041: 41 0.839264 0.960747 0.00000000 Energy to separate low and high energystates: 0.12965 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60051 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3785 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235191 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4330 6.1765 0.0268 2.1246 4.3083 0.0000 1.2794 1.2614 1.1828 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3694 0.3151 6.1002 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.061297 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803343 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590010.0168 0.0102 0.5305 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5723 0.3161 0.0572 0.4209 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.368940 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432372752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2178055995 = 26.1855499386 sum_i Sigma_oo(i)*n(i)/2= 81.9922690865 *n/2= 81.979816103 :EORB -0.70000269416 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326053950 Ry :2S 001: 2S -431.308838940 Ry :2PP001: 2P* -406.201473769 Ry :2P 001: 2P -378.143552792 Ry :3S 001: 3S -90.233222158 Ry :3PP001: 3P* -79.700368659 Ry :3P 001: 3P -74.276940188 Ry :3DD001: 3D* -55.807545481 Ry :3D 001: 3D -54.651538179 Ry :4S 001: 4S -16.878495615 Ry :4PP001: 4P* -13.050404089 Ry :4P 001: 4P -11.920248632 Ry :4DD001: 4D* -5.670509661 Ry :4D 001: 4D -5.478443261 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280549963 Ry :2S 002: 2S -59.205218749 Ry :2PP002: 2P* -50.907381912 Ry :2P 002: 2P -49.989963330 Ry :3S 002: 3S -5.873966469 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.755 0.000 0.000 -454.755 :1S 003: 1S -860.107152352 Ry :2S 003: 2S -108.239812455 Ry :2PP003: 2P* -96.596341743 Ry :2P 003: 2P -93.909060140 Ry :3S 003: 3S -12.997008928 Ry :3PP003: 3P* -9.085980681 Ry :3P 003: 3P -8.716939651 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903933 0.000000 485343.552424 485746.456357 :RTO002: 2 6.067607 0.000000 15302.946885 15309.014492 :RTO003: 3 40.994127 0.000000 36570.167402 36611.161529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0696922 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0349865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026106 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001323 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000705 :DIS : CHARGE DISTANCE ( 0.0001323 for atom 2 spin 1) 0.0000906 :BIG check (qbig,qrms,qtot) 0.441D-04 0.687D-04 0.906D-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 15.66606 DISTAN 0.0000198 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000398 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 0.9063 Expected 0.0508 Next 0.0774 All 0.9055 :INFO : Bounds 0.221D+00 0.200D+00 0.129D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.797 RED 0.906 PRED 0.051 NEXT 0.077 :INFO : DMIXM and Projections 0.200D+00 0.774D-01 :DIRP : |BROYD|= 0.349D-03 |PRATT|= 0.791D-04 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.372D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554230 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697419 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348312 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985580 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.362 0.000 0.000 122.362 partial forces TOTAL FORCE 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 0.000 122.362 partial forces TOTAL FORCE WITH 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 122.362000000 partial forces ------- Ba122.scf0 -------- --------- :ITE979:979. 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 = 0.17799E+00 :EFG001: EFG = -8.28331 *10**21 V / m**2 V20 TOT/SRF= -7.17356 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14165 0.00000 0.00000 4.14165 0.00000 0.00000 0.00000 4.14165 0.00000 0.00000 4.14165 0.00000 0.00000 0.00000 -8.28331 0.00000 0.00000 -8.28331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 0.99976 *10**21 V / m**2 V20 TOT/SRF= 0.86582 -0.02998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49988 0.00000 0.00000 -0.49988 0.00000 0.00000 0.00000 -0.49988 0.00000 0.00000 -0.49988 0.00000 0.00000 0.00000 0.99976 0.00000 0.00000 0.99976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.38271 *10**21 V / m**2 V20 TOT/SRF= -0.33144 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19136 0.00000 0.00000 0.19136 0.00000 0.00000 0.00000 0.19136 0.00000 0.00000 0.19136 0.00000 0.00000 0.00000 -0.38271 0.00000 0.00000 -0.38271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.985 0.000 0.000 576.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117244E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117244E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038470E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848516E-03 :DEN : DENSITY INTEGRALS = -12241.297885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51982 -0.77976 -0.74005 v5,v5c,v5x -1.51982 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848389 -3.3848389 -3.3798365 -3.3798365 -3.3764649 :EIG00006: -3.3753830 -2.0033384 -2.0033036 -2.0033036 -2.0032936 :EIG00011: -2.0032936 -2.0032758 -2.0024438 -2.0023583 -2.0023169 :EIG00016: -2.0022109 -1.4609353 -0.4018615 -0.3578784 -0.3578784 :EIG00021: -0.3150713 -0.1766709 0.1965377 0.2981509 0.3116469 :EIG00026: 0.3116469 0.3518149 0.3780935 0.3780935 0.4542523 :EIG00031: 0.4582241 0.4969965 0.5175164 0.5175164 0.5409255 :EIG00036: 0.6199016 0.7191313 0.7257424 0.7257424 0.7897345 :EIG00041: 0.8522012 0.8796238 0.9021776 0.9595838 0.9595838 :EIG00046: 0.9783081 1.1288324 1.1330778 1.1330778 1.1675598 :EIG00051: 1.1895062 1.1951042 1.1959171 1.1959171 1.2329171 :EIG00056: 1.2329171 1.2870798 1.4078239 1.4078239 1.4771313 :EIG00061: 1.5350385 1.5642164 1.5783211 1.5904086 1.5904086 :EIG00066: 1.6492373 1.8969023 1.9007066 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303381 0.344899 2.00000000 :BAN00027: 27 0.318686 0.361785 2.00000000 :BAN00028: 28 0.334994 0.394266 2.00000000 :BAN00029: 29 0.367802 0.420134 2.00000000 :BAN00030: 30 0.402517 0.457455 2.00000000 :BAN00031: 31 0.411883 0.497091 2.00000000 :BAN00032: 32 0.425868 0.502788 2.00000000 :BAN00033: 33 0.449765 0.531485 1.94052595 :BAN00034: 34 0.462345 0.532233 1.86433292 :BAN00035: 35 0.479258 0.605987 0.12718690 :BAN00036: 36 0.486126 0.632958 0.06795423 :BAN00037: 37 0.561260 0.719131 0.00000000 :BAN00038: 38 0.568599 0.725742 0.00000000 :BAN00039: 39 0.688459 0.842960 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839254 0.960739 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60053 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1873 0.3112 0.1988 0.3785 0.0239 0.4469 :VZZ001: EFG INSIDE SPHERE 1 = -8.235439 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3927 6.4329 6.1763 0.0268 2.1246 4.3083 0.0000 1.2794 1.2613 1.1827 2.4529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2812 0.3694 0.3151 6.1000 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.057578 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803388 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590110.0168 0.0102 0.5305 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5724 0.3162 0.0572 0.4209 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.368832 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432211875 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2178055995 = 26.1855499386 sum_i Sigma_oo(i)*n(i)/2= 81.9922690865 *n/2= 81.979816103 :EORB -0.70000269416 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326070662 Ry :2S 001: 2S -431.308856569 Ry :2PP001: 2P* -406.201491206 Ry :2P 001: 2P -378.143570294 Ry :3S 001: 3S -90.233241464 Ry :3PP001: 3P* -79.700387882 Ry :3P 001: 3P -74.276959497 Ry :3DD001: 3D* -55.807564561 Ry :3D 001: 3D -54.651557289 Ry :4S 001: 4S -16.878516750 Ry :4PP001: 4P* -13.050425260 Ry :4P 001: 4P -11.920269864 Ry :4DD001: 4D* -5.670530977 Ry :4D 001: 4D -5.478464593 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280557062 Ry :2S 002: 2S -59.205220996 Ry :2PP002: 2P* -50.907385017 Ry :2P 002: 2P -49.989966353 Ry :3S 002: 3S -5.873951060 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.683 0.000 0.000 -454.683 :1S 003: 1S -860.107165489 Ry :2S 003: 2S -108.239823940 Ry :2PP003: 2P* -96.596353492 Ry :2P 003: 2P -93.909071854 Ry :3S 003: 3S -12.997018078 Ry :3PP003: 3P* -9.085989815 Ry :3P 003: 3P -8.716948744 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905030 0.000000 485343.552033 485746.457063 :RTO002: 2 6.067420 0.000000 15302.947265 15309.014685 :RTO003: 3 40.994301 0.000000 36570.167553 36611.161854 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2495968 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348341 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554230 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697419 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348312 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025863 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000025 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000042 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000067 :DIS : CHARGE DISTANCE ( 0.0000067 for atom 3 spin 1) 0.0000049 :BIG check (qbig,qrms,qtot) 0.223D-05 0.362D-05 0.486D-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 15.66599 DISTAN 0.0000027 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000020 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 0.1028 Expected 0.0774 Next 0.9102 All 0.0561 :INFO : Bounds 0.400D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.568 RED 0.103 PRED 0.077 NEXT 0.910 :INFO : DMIXM and Projections 0.110D+00 0.910D+00 :DIRP : |BROYD|= 0.169D-04 |PRATT|= 0.557D-05 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.325D-04 |PRATT|= 0.114D-04 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697419 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025856 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985547 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.302 0.000 0.000 122.302 partial forces TOTAL FORCE 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 0.000 122.302 partial forces TOTAL FORCE WITH 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 122.302000000 partial forces ------- Ba122.scf0 -------- --------- :ITE980:980. 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 = 0.17799E+00 :EFG001: EFG = -8.28284 *10**21 V / m**2 V20 TOT/SRF= -7.17315 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14142 0.00000 0.00000 4.14142 0.00000 0.00000 0.00000 4.14142 0.00000 0.00000 4.14142 0.00000 0.00000 0.00000 -8.28284 0.00000 0.00000 -8.28284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 0.99920 *10**21 V / m**2 V20 TOT/SRF= 0.86533 -0.02998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49960 0.00000 0.00000 -0.49960 0.00000 0.00000 0.00000 -0.49960 0.00000 0.00000 -0.49960 0.00000 0.00000 0.00000 0.99920 0.00000 0.00000 0.99920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.38261 *10**21 V / m**2 V20 TOT/SRF= -0.33135 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19131 0.00000 0.00000 0.19131 0.00000 0.00000 0.00000 0.19131 0.00000 0.00000 0.19131 0.00000 0.00000 0.00000 -0.38261 0.00000 0.00000 -0.38261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.976 0.000 0.000 576.976 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117292E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117292E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038411E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038411E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848538E-03 :DEN : DENSITY INTEGRALS = -12241.297836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51982 -0.77976 -0.74005 v5,v5c,v5x -1.51982 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848387 -3.3848387 -3.3798363 -3.3798363 -3.3764647 :EIG00006: -3.3753828 -2.0033393 -2.0033045 -2.0033045 -2.0032945 :EIG00011: -2.0032945 -2.0032766 -2.0024446 -2.0023592 -2.0023177 :EIG00016: -2.0022118 -1.4609351 -0.4018613 -0.3578783 -0.3578783 :EIG00021: -0.3150715 -0.1766710 0.1965377 0.2981510 0.3116470 :EIG00026: 0.3116470 0.3518151 0.3780935 0.3780935 0.4542524 :EIG00031: 0.4582243 0.4969967 0.5175165 0.5175165 0.5409257 :EIG00036: 0.6199018 0.7191312 0.7257424 0.7257424 0.7897346 :EIG00041: 0.8522012 0.8796239 0.9021778 0.9595839 0.9595839 :EIG00046: 0.9783081 1.1288324 1.1330778 1.1330778 1.1675599 :EIG00051: 1.1895063 1.1951043 1.1959172 1.1959172 1.2329171 :EIG00056: 1.2329171 1.2870797 1.4078240 1.4078240 1.4771313 :EIG00061: 1.5350386 1.5642164 1.5783211 1.5904087 1.5904087 :EIG00066: 1.6492374 1.8969026 1.9007068 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303381 0.344899 2.00000000 :BAN00027: 27 0.318686 0.361785 2.00000000 :BAN00028: 28 0.334994 0.394266 2.00000000 :BAN00029: 29 0.367802 0.420134 2.00000000 :BAN00030: 30 0.402517 0.457455 2.00000000 :BAN00031: 31 0.411883 0.497092 2.00000000 :BAN00032: 32 0.425868 0.502788 2.00000000 :BAN00033: 33 0.449765 0.531485 1.94052568 :BAN00034: 34 0.462345 0.532233 1.86433311 :BAN00035: 35 0.479258 0.605987 0.12718685 :BAN00036: 36 0.486127 0.632958 0.06795436 :BAN00037: 37 0.561260 0.719131 0.00000000 :BAN00038: 38 0.568599 0.725742 0.00000000 :BAN00039: 39 0.688460 0.842961 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839254 0.960739 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1991 0.3789 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.196836 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034664 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1751 0.0268 2.1248 4.3082 0.0000 1.2776 1.2648 1.1844 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3694 0.3153 6.0988 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.301612 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803768 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3163 0.0571 0.4211 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.316677 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429389574 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1625758462 = 26.1786754098 sum_i Sigma_oo(i)*n(i)/2= 81.9491559496 *n/2= 81.9670047265 :EORB -0.706238081106 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326070083 Ry :2S 001: 2S -431.308856072 Ry :2PP001: 2P* -406.201490688 Ry :2P 001: 2P -378.143569784 Ry :3S 001: 3S -90.233241162 Ry :3PP001: 3P* -79.700387570 Ry :3P 001: 3P -74.276959194 Ry :3DD001: 3D* -55.807564231 Ry :3D 001: 3D -54.651556963 Ry :4S 001: 4S -16.878516596 Ry :4PP001: 4P* -13.050425109 Ry :4P 001: 4P -11.920269717 Ry :4DD001: 4D* -5.670530835 Ry :4D 001: 4D -5.478464452 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280558593 Ry :2S 002: 2S -59.205221655 Ry :2PP002: 2P* -50.907385798 Ry :2P 002: 2P -49.989967122 Ry :3S 002: 3S -5.873950860 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.682 0.000 0.000 -454.682 :1S 003: 1S -860.107166273 Ry :2S 003: 2S -108.239824855 Ry :2PP003: 2P* -96.596354387 Ry :2P 003: 2P -93.909072752 Ry :3S 003: 3S -12.997018989 Ry :3PP003: 3P* -9.085990717 Ry :3P 003: 3P -8.716949641 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917367 0.000000 485343.551997 485746.469364 :RTO002: 2 6.068399 0.000000 15302.947296 15309.015695 :RTO003: 3 40.995450 0.000000 36570.167474 36611.162924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337777 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029595 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697419 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025856 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003431 :DIS : CHARGE DISTANCE ( 0.0008480 for atom 2 spin 1) 0.0005478 :BIG check (qbig,qrms,qtot) 0.283D-03 0.424D-03 0.548D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66599 DISTAN 0.0001461 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003240 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 121.3376 Expected 0.9102 Next 0.0107 All 144.2057 :INFO : Bounds 0.549D-01 0.200D+00 0.931D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 3.617 RED 121.338 PRED 0.910 NEXT 0.011 :INFO : DMIXM and Projections 0.549D-01 0.107D-01 :DIRP : |BROYD|= 0.606D-04 |PRATT|= 0.153D-03 ANGLE= 112.3 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.826D-03 ANGLE= 105.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348337 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988946 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.294 0.000 0.000 122.294 partial forces TOTAL FORCE 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 0.000 122.294 partial forces TOTAL FORCE WITH 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 122.294000000 partial forces ------- Ba122.scf0 -------- --------- :ITE981:981. 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 = 0.17799E+00 :EFG001: EFG = -8.28391 *10**21 V / m**2 V20 TOT/SRF= -7.17407 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14195 0.00000 0.00000 4.14195 0.00000 0.00000 0.00000 4.14195 0.00000 0.00000 4.14195 0.00000 0.00000 0.00000 -8.28391 0.00000 0.00000 -8.28391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.00106 *10**21 V / m**2 V20 TOT/SRF= 0.86694 -0.02998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50053 0.00000 0.00000 -0.50053 0.00000 0.00000 0.00000 -0.50053 0.00000 0.00000 -0.50053 0.00000 0.00000 0.00000 1.00106 0.00000 0.00000 1.00106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.38292 *10**21 V / m**2 V20 TOT/SRF= -0.33161 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19146 0.00000 0.00000 0.19146 0.00000 0.00000 0.00000 0.19146 0.00000 0.00000 0.19146 0.00000 0.00000 0.00000 -0.38292 0.00000 0.00000 -0.38292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.028 0.000 0.000 577.028 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117155E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117155E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038750E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038750E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848535E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848535E-03 :DEN : DENSITY INTEGRALS = -12241.297946 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848391 -3.3848391 -3.3798366 -3.3798366 -3.3764645 :EIG00006: -3.3753826 -2.0033383 -2.0033033 -2.0033033 -2.0032933 :EIG00011: -2.0032933 -2.0032757 -2.0024437 -2.0023579 -2.0023168 :EIG00016: -2.0022105 -1.4609349 -0.4018616 -0.3578779 -0.3578779 :EIG00021: -0.3150717 -0.1766712 0.1965378 0.2981506 0.3116468 :EIG00026: 0.3116468 0.3518146 0.3780932 0.3780932 0.4542526 :EIG00031: 0.4582243 0.4969962 0.5175163 0.5175163 0.5409253 :EIG00036: 0.6199015 0.7191312 0.7257424 0.7257424 0.7897341 :EIG00041: 0.8522012 0.8796237 0.9021771 0.9595837 0.9595837 :EIG00046: 0.9783086 1.1288325 1.1330784 1.1330784 1.1675602 :EIG00051: 1.1895064 1.1951045 1.1959174 1.1959174 1.2329169 :EIG00056: 1.2329169 1.2870800 1.4078241 1.4078241 1.4771311 :EIG00061: 1.5350382 1.5642163 1.5783208 1.5904090 1.5904090 :EIG00066: 1.6492372 1.8969018 1.9007063 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303381 0.344899 2.00000000 :BAN00027: 27 0.318686 0.361784 2.00000000 :BAN00028: 28 0.334994 0.394266 2.00000000 :BAN00029: 29 0.367802 0.420134 2.00000000 :BAN00030: 30 0.402517 0.457455 2.00000000 :BAN00031: 31 0.411883 0.497091 2.00000000 :BAN00032: 32 0.425868 0.502788 2.00000000 :BAN00033: 33 0.449765 0.531485 1.94052609 :BAN00034: 34 0.462345 0.532233 1.86433185 :BAN00035: 35 0.479258 0.605987 0.12718716 :BAN00036: 36 0.486126 0.632959 0.06795490 :BAN00037: 37 0.561260 0.719131 0.00000000 :BAN00038: 38 0.568599 0.725742 0.00000000 :BAN00039: 39 0.688459 0.842960 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839254 0.960739 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072574 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1991 0.3789 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.196787 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034664 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1751 0.0268 2.1248 4.3082 0.0000 1.2776 1.2648 1.1844 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3694 0.3153 6.0988 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.301779 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803767 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3163 0.0571 0.4211 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.316620 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429374236 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1625758462 = 26.1786754098 sum_i Sigma_oo(i)*n(i)/2= 81.9491559496 *n/2= 81.9670047265 :EORB -0.706238081106 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326071866 Ry :2S 001: 2S -431.308857257 Ry :2PP001: 2P* -406.201492011 Ry :2P 001: 2P -378.143571060 Ry :3S 001: 3S -90.233241180 Ry :3PP001: 3P* -79.700387642 Ry :3P 001: 3P -74.276959217 Ry :3DD001: 3D* -55.807564401 Ry :3D 001: 3D -54.651557114 Ry :4S 001: 4S -16.878515982 Ry :4PP001: 4P* -13.050424497 Ry :4P 001: 4P -11.920269099 Ry :4DD001: 4D* -5.670530236 Ry :4D 001: 4D -5.478463853 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280554570 Ry :2S 002: 2S -59.205220198 Ry :2PP002: 2P* -50.907384009 Ry :2P 002: 2P -49.989965363 Ry :3S 002: 3S -5.873951043 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.698 0.000 0.000 -454.698 :1S 003: 1S -860.107164680 Ry :2S 003: 2S -108.239822840 Ry :2PP003: 2P* -96.596352408 Ry :2P 003: 2P -93.909070768 Ry :3S 003: 3S -12.997017779 Ry :3PP003: 3P* -9.085989531 Ry :3P 003: 3P -8.716948481 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917328 0.000000 485343.552191 485746.469519 :RTO002: 2 6.068399 0.000000 15302.947208 15309.015607 :RTO003: 3 40.995441 0.000000 36570.167713 36611.163155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348337 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003576 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008500 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003437 :DIS : CHARGE DISTANCE ( 0.0008500 for atom 2 spin 1) 0.0005490 :BIG check (qbig,qrms,qtot) 0.283D-03 0.425D-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 15.66601 DISTAN 0.0001475 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003246 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 1.0055 Expected 0.0107 Next 0.0087 All 1.0022 :INFO : Bounds 0.548D-01 0.200D+00 0.115D+02 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 3.671 RED 1.005 PRED 0.011 NEXT 0.009 :INFO : DMIXM and Projections 0.548D-01 0.868D-02 :DIRP : |BROYD|= 0.737D-04 |PRATT|= 0.156D-03 ANGLE= 73.7 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.827D-03 ANGLE= 81.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025825 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988946 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.330 0.000 0.000 122.330 partial forces TOTAL FORCE 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 0.000 122.330 partial forces TOTAL FORCE WITH 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 122.330000000 partial forces ------- Ba122.scf0 -------- --------- :ITE982:982. 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 = 0.17799E+00 :EFG001: EFG = -8.28289 *10**21 V / m**2 V20 TOT/SRF= -7.17319 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14144 0.00000 0.00000 4.14144 0.00000 0.00000 0.00000 4.14144 0.00000 0.00000 4.14144 0.00000 0.00000 0.00000 -8.28289 0.00000 0.00000 -8.28289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 0.99855 *10**21 V / m**2 V20 TOT/SRF= 0.86477 -0.02998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49927 0.00000 0.00000 -0.49927 0.00000 0.00000 0.00000 -0.49927 0.00000 0.00000 -0.49927 0.00000 0.00000 0.00000 0.99855 0.00000 0.00000 0.99855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.38269 *10**21 V / m**2 V20 TOT/SRF= -0.33142 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19135 0.00000 0.00000 0.19135 0.00000 0.00000 0.00000 0.19135 0.00000 0.00000 0.19135 0.00000 0.00000 0.00000 -0.38269 0.00000 0.00000 -0.38269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.018 0.000 0.000 577.018 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117321E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117321E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038266E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038266E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848518E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848518E-03 :DEN : DENSITY INTEGRALS = -12241.297745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848395 -3.3848395 -3.3798371 -3.3798371 -3.3764648 :EIG00006: -3.3753829 -2.0033418 -2.0033070 -2.0033070 -2.0032970 :EIG00011: -2.0032970 -2.0032792 -2.0024472 -2.0023617 -2.0023203 :EIG00016: -2.0022143 -1.4609338 -0.4018605 -0.3578770 -0.3578770 :EIG00021: -0.3150725 -0.1766719 0.1965374 0.2981504 0.3116464 :EIG00026: 0.3116464 0.3518143 0.3780927 0.3780927 0.4542523 :EIG00031: 0.4582241 0.4969959 0.5175161 0.5175161 0.5409249 :EIG00036: 0.6199027 0.7191307 0.7257419 0.7257419 0.7897343 :EIG00041: 0.8522017 0.8796238 0.9021772 0.9595843 0.9595843 :EIG00046: 0.9783090 1.1288323 1.1330789 1.1330789 1.1675612 :EIG00051: 1.1895073 1.1951055 1.1959182 1.1959182 1.2329168 :EIG00056: 1.2329168 1.2870799 1.4078243 1.4078243 1.4771310 :EIG00061: 1.5350389 1.5642163 1.5783205 1.5904092 1.5904092 :EIG00066: 1.6492382 1.8969025 1.9007068 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303380 0.344899 2.00000000 :BAN00027: 27 0.318685 0.361784 2.00000000 :BAN00028: 28 0.334993 0.394266 2.00000000 :BAN00029: 29 0.367801 0.420134 2.00000000 :BAN00030: 30 0.402516 0.457455 2.00000000 :BAN00031: 31 0.411883 0.497091 2.00000000 :BAN00032: 32 0.425867 0.502788 2.00000000 :BAN00033: 33 0.449765 0.531485 1.94052606 :BAN00034: 34 0.462344 0.532233 1.86433224 :BAN00035: 35 0.479257 0.605987 0.12718679 :BAN00036: 36 0.486126 0.632958 0.06795490 :BAN00037: 37 0.561260 0.719131 0.00000000 :BAN00038: 38 0.568598 0.725742 0.00000000 :BAN00039: 39 0.688460 0.842961 0.00000000 :BAN00040: 40 0.754801 0.907289 0.00000000 :BAN00041: 41 0.839255 0.960739 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072572 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3112 0.1991 0.3789 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.196832 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1751 0.0268 2.1248 4.3082 0.0000 1.2776 1.2648 1.1844 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3694 0.3153 6.0988 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.301819 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803771 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590510.0167 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3163 0.0571 0.4211 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.316673 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429454733 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1625758462 = 26.1786754098 sum_i Sigma_oo(i)*n(i)/2= 81.9491559496 *n/2= 81.9670047265 :EORB -0.706238081106 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326067230 Ry :2S 001: 2S -431.308853459 Ry :2PP001: 2P* -406.201488023 Ry :2P 001: 2P -378.143567136 Ry :3S 001: 3S -90.233239001 Ry :3PP001: 3P* -79.700385388 Ry :3P 001: 3P -74.276957033 Ry :3DD001: 3D* -55.807562011 Ry :3D 001: 3D -54.651554750 Ry :4S 001: 4S -16.878514837 Ry :4PP001: 4P* -13.050423362 Ry :4P 001: 4P -11.920267987 Ry :4DD001: 4D* -5.670529137 Ry :4D 001: 4D -5.478462759 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280559850 Ry :2S 002: 2S -59.205222631 Ry :2PP002: 2P* -50.907386813 Ry :2P 002: 2P -49.989968134 Ry :3S 002: 3S -5.873951439 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.709 0.000 0.000 -454.709 :1S 003: 1S -860.107169249 Ry :2S 003: 2S -108.239827787 Ry :2PP003: 2P* -96.596357329 Ry :2P 003: 2P -93.909075692 Ry :3S 003: 3S -12.997021614 Ry :3PP003: 3P* -9.085993329 Ry :3P 003: 3P -8.716952242 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917271 0.000000 485343.551896 485746.469166 :RTO002: 2 6.068398 0.000000 15302.947316 15309.015715 :RTO003: 3 40.995492 0.000000 36570.167419 36611.162911 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029626 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025825 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003533 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003483 :DIS : CHARGE DISTANCE ( 0.0008480 for atom 2 spin 1) 0.0005492 :BIG check (qbig,qrms,qtot) 0.283D-03 0.425D-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 15.66598 DISTAN 0.0001465 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003244 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 0.9964 Expected 0.0087 Next 0.0078 All 0.9990 :INFO : Bounds 0.549D-01 0.200D+00 0.128D+02 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 3.743 RED 0.996 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.549D-01 0.779D-02 :DIRP : |BROYD|= 0.171D-04 |PRATT|= 0.158D-03 ANGLE= 59.7 DEGREES :DIRB : |BROYD|= 0.488D-04 |PRATT|= 0.827D-03 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554273 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348288 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988947 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.309 0.000 0.000 122.309 partial forces TOTAL FORCE 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 0.000 122.309 partial forces TOTAL FORCE WITH 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 122.309000000 partial forces ------- Ba122.scf0 -------- --------- :ITE983:983. 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 = 0.17799E+00 :EFG001: EFG = -8.28294 *10**21 V / m**2 V20 TOT/SRF= -7.17323 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14147 0.00000 0.00000 4.14147 0.00000 0.00000 0.00000 4.14147 0.00000 0.00000 4.14147 0.00000 0.00000 0.00000 -8.28294 0.00000 0.00000 -8.28294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 0.99877 *10**21 V / m**2 V20 TOT/SRF= 0.86496 -0.02997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49939 0.00000 0.00000 -0.49939 0.00000 0.00000 0.00000 -0.49939 0.00000 0.00000 -0.49939 0.00000 0.00000 0.00000 0.99877 0.00000 0.00000 0.99877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.38258 *10**21 V / m**2 V20 TOT/SRF= -0.33132 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19129 0.00000 0.00000 0.19129 0.00000 0.00000 0.00000 0.19129 0.00000 0.00000 0.19129 0.00000 0.00000 0.00000 -0.38258 0.00000 0.00000 -0.38258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.958 0.000 0.000 576.958 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117306E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038239E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038239E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848503E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848503E-03 :DEN : DENSITY INTEGRALS = -12241.297848 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51982 -0.77976 -0.74005 v5,v5c,v5x -1.51982 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848389 -3.3848389 -3.3798364 -3.3798364 -3.3764656 :EIG00006: -3.3753836 -2.0033385 -2.0033038 -2.0033038 -2.0032938 :EIG00011: -2.0032938 -2.0032759 -2.0024439 -2.0023585 -2.0023170 :EIG00016: -2.0022111 -1.4609352 -0.4018611 -0.3578785 -0.3578785 :EIG00021: -0.3150712 -0.1766707 0.1965376 0.2981511 0.3116468 :EIG00026: 0.3116468 0.3518151 0.3780935 0.3780935 0.4542519 :EIG00031: 0.4582237 0.4969967 0.5175163 0.5175163 0.5409257 :EIG00036: 0.6199018 0.7191313 0.7257423 0.7257423 0.7897349 :EIG00041: 0.8522013 0.8796238 0.9021780 0.9595841 0.9595841 :EIG00046: 0.9783078 1.1288322 1.1330774 1.1330774 1.1675597 :EIG00051: 1.1895061 1.1951042 1.1959170 1.1959170 1.2329172 :EIG00056: 1.2329172 1.2870797 1.4078239 1.4078239 1.4771315 :EIG00061: 1.5350388 1.5642165 1.5783213 1.5904084 1.5904084 :EIG00066: 1.6492374 1.8969028 1.9007070 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303381 0.344900 2.00000000 :BAN00027: 27 0.318686 0.361785 2.00000000 :BAN00028: 28 0.334994 0.394266 2.00000000 :BAN00029: 29 0.367802 0.420134 2.00000000 :BAN00030: 30 0.402517 0.457455 2.00000000 :BAN00031: 31 0.411883 0.497092 2.00000000 :BAN00032: 32 0.425868 0.502788 2.00000000 :BAN00033: 33 0.449765 0.531485 1.94052577 :BAN00034: 34 0.462344 0.532233 1.86433425 :BAN00035: 35 0.479257 0.605987 0.12718655 :BAN00036: 36 0.486126 0.632958 0.06795344 :BAN00037: 37 0.561260 0.719131 0.00000000 :BAN00038: 38 0.568599 0.725742 0.00000000 :BAN00039: 39 0.688460 0.842961 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839254 0.960739 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072574 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1991 0.3789 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.196839 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1751 0.0268 2.1248 4.3082 0.0000 1.2776 1.2648 1.1844 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3694 0.3153 6.0988 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.301398 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803766 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3163 0.0571 0.4211 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.316693 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429382327 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1625758462 = 26.1786754098 sum_i Sigma_oo(i)*n(i)/2= 81.9491559496 *n/2= 81.9670047265 :EORB -0.706238081106 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326070994 Ry :2S 001: 2S -431.308857157 Ry :2PP001: 2P* -406.201491739 Ry :2P 001: 2P -378.143570846 Ry :3S 001: 3S -90.233242423 Ry :3PP001: 3P* -79.700388825 Ry :3P 001: 3P -74.276960449 Ry :3DD001: 3D* -55.807565478 Ry :3D 001: 3D -54.651558211 Ry :4S 001: 4S -16.878517493 Ry :4PP001: 4P* -13.050425975 Ry :4P 001: 4P -11.920270551 Ry :4DD001: 4D* -5.670531586 Ry :4D 001: 4D -5.478465192 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280557244 Ry :2S 002: 2S -59.205220833 Ry :2PP002: 2P* -50.907384885 Ry :2P 002: 2P -49.989966217 Ry :3S 002: 3S -5.873951222 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.675 0.000 0.000 -454.675 :1S 003: 1S -860.107164986 Ry :2S 003: 2S -108.239823903 Ry :2PP003: 2P* -96.596353392 Ry :2P 003: 2P -93.909071762 Ry :3S 003: 3S -12.997018226 Ry :3PP003: 3P* -9.085989958 Ry :3P 003: 3P -8.716948885 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917392 0.000000 485343.552025 485746.469416 :RTO002: 2 6.068401 0.000000 15302.947287 15309.015689 :RTO003: 3 40.995440 0.000000 36570.167399 36611.162839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337812 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554273 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348288 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025863 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003416 :DIS : CHARGE DISTANCE ( 0.0008445 for atom 2 spin 1) 0.0005455 :BIG check (qbig,qrms,qtot) 0.282D-03 0.423D-03 0.545D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0001458 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003234 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 0.9959 Expected 0.0078 Next 0.0062 All 0.9970 :INFO : Bounds 0.550D-01 0.200D+00 0.161D+02 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.851 RED 0.996 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.550D-01 0.622D-02 :DIRP : |BROYD|= 0.337D-04 |PRATT|= 0.162D-03 ANGLE= 94.9 DEGREES :DIRB : |BROYD|= 0.659D-04 |PRATT|= 0.828D-03 ANGLE= 120.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554242 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988947 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.283 0.000 0.000 122.283 partial forces TOTAL FORCE 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 0.000 122.283 partial forces TOTAL FORCE WITH 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 122.283000000 partial forces ------- Ba122.scf0 -------- --------- :ITE984:984. 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 = 0.17799E+00 :EFG001: EFG = -8.28252 *10**21 V / m**2 V20 TOT/SRF= -7.17287 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14126 0.00000 0.00000 4.14126 0.00000 0.00000 0.00000 4.14126 0.00000 0.00000 4.14126 0.00000 0.00000 0.00000 -8.28252 0.00000 0.00000 -8.28252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 0.99881 *10**21 V / m**2 V20 TOT/SRF= 0.86499 -0.02998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49940 0.00000 0.00000 -0.49940 0.00000 0.00000 0.00000 -0.49940 0.00000 0.00000 -0.49940 0.00000 0.00000 0.00000 0.99881 0.00000 0.00000 0.99881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.38256 *10**21 V / m**2 V20 TOT/SRF= -0.33130 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19128 0.00000 0.00000 0.19128 0.00000 0.00000 0.00000 0.19128 0.00000 0.00000 0.19128 0.00000 0.00000 0.00000 -0.38256 0.00000 0.00000 -0.38256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.989 0.000 0.000 576.989 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117300E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117300E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038454E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848567E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848567E-03 :DEN : DENSITY INTEGRALS = -12241.297824 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51982 -0.77976 -0.74005 v5,v5c,v5x -1.51982 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848390 -3.3848390 -3.3798365 -3.3798365 -3.3764638 :EIG00006: -3.3753819 -2.0033404 -2.0033056 -2.0033056 -2.0032957 :EIG00011: -2.0032957 -2.0032778 -2.0024458 -2.0023604 -2.0023189 :EIG00016: -2.0022130 -1.4609344 -0.4018609 -0.3578775 -0.3578775 :EIG00021: -0.3150719 -0.1766714 0.1965375 0.2981506 0.3116470 :EIG00026: 0.3116470 0.3518145 0.3780933 0.3780933 0.4542529 :EIG00031: 0.4582248 0.4969962 0.5175166 0.5175166 0.5409252 :EIG00036: 0.6199023 0.7191309 0.7257424 0.7257424 0.7897345 :EIG00041: 0.8522015 0.8796240 0.9021775 0.9595841 0.9595841 :EIG00046: 0.9783087 1.1288326 1.1330786 1.1330786 1.1675607 :EIG00051: 1.1895069 1.1951050 1.1959178 1.1959178 1.2329169 :EIG00056: 1.2329169 1.2870798 1.4078241 1.4078241 1.4771312 :EIG00061: 1.5350387 1.5642164 1.5783208 1.5904091 1.5904091 :EIG00066: 1.6492378 1.8969027 1.9007068 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303381 0.344899 2.00000000 :BAN00027: 27 0.318686 0.361784 2.00000000 :BAN00028: 28 0.334994 0.394266 2.00000000 :BAN00029: 29 0.367802 0.420134 2.00000000 :BAN00030: 30 0.402517 0.457456 2.00000000 :BAN00031: 31 0.411883 0.497091 2.00000000 :BAN00032: 32 0.425868 0.502788 2.00000000 :BAN00033: 33 0.449765 0.531485 1.94052589 :BAN00034: 34 0.462345 0.532233 1.86433145 :BAN00035: 35 0.479258 0.605987 0.12718702 :BAN00036: 36 0.486127 0.632959 0.06795565 :BAN00037: 37 0.561260 0.719131 0.00000000 :BAN00038: 38 0.568599 0.725742 0.00000000 :BAN00039: 39 0.688460 0.842961 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839254 0.960739 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072573 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1991 0.3789 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.196837 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034660 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1751 0.0268 2.1248 4.3082 0.0000 1.2776 1.2648 1.1844 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3694 0.3153 6.0988 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.301997 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803769 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3163 0.0571 0.4211 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.316681 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999986 :SUM : SUM OF EIGENVALUES = -77.429413300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1625758462 = 26.1786754098 sum_i Sigma_oo(i)*n(i)/2= 81.9491559496 *n/2= 81.9670047265 :EORB -0.706238081106 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326068354 Ry :2S 001: 2S -431.308854386 Ry :2PP001: 2P* -406.201488991 Ry :2P 001: 2P -378.143568091 Ry :3S 001: 3S -90.233239638 Ry :3PP001: 3P* -79.700386038 Ry :3P 001: 3P -74.276957672 Ry :3DD001: 3D* -55.807562682 Ry :3D 001: 3D -54.651555417 Ry :4S 001: 4S -16.878515409 Ry :4PP001: 4P* -13.050423939 Ry :4P 001: 4P -11.920268569 Ry :4DD001: 4D* -5.670529731 Ry :4D 001: 4D -5.478463355 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280559389 Ry :2S 002: 2S -59.205221877 Ry :2PP002: 2P* -50.907386099 Ry :2P 002: 2P -49.989967416 Ry :3S 002: 3S -5.873950699 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.691 0.000 0.000 -454.691 :1S 003: 1S -860.107167882 Ry :2S 003: 2S -108.239826360 Ry :2PP003: 2P* -96.596355909 Ry :2P 003: 2P -93.909074271 Ry :3S 003: 3S -12.997020207 Ry :3PP003: 3P* -9.085991925 Ry :3P 003: 3P -8.716950840 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917321 0.000000 485343.551935 485746.469256 :RTO002: 2 6.068400 0.000000 15302.947305 15309.015705 :RTO003: 3 40.995465 0.000000 36570.167463 36611.162927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505117 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337741 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029609 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99416 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554242 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008491 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003444 :DIS : CHARGE DISTANCE ( 0.0008491 for atom 2 spin 1) 0.0005486 :BIG check (qbig,qrms,qtot) 0.283D-03 0.425D-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 15.66599 DISTAN 0.0001463 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003249 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 1.0042 Expected 0.0062 Next 0.0070 All 1.0046 :INFO : Bounds 0.548D-01 0.200D+00 0.144D+02 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 3.901 RED 1.004 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.548D-01 0.697D-02 :DIRP : |BROYD|= 0.835D-05 |PRATT|= 0.164D-03 ANGLE= 63.7 DEGREES :DIRB : |BROYD|= 0.200D-04 |PRATT|= 0.829D-03 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348320 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988950 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.298 0.000 0.000 122.298 partial forces TOTAL FORCE 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 0.000 122.298 partial forces TOTAL FORCE WITH 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 122.298000000 partial forces ------- Ba122.scf0 -------- --------- :ITE985:985. 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 = 0.17799E+00 :EFG001: EFG = -8.28232 *10**21 V / m**2 V20 TOT/SRF= -7.17270 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14116 0.00000 0.00000 4.14116 0.00000 0.00000 0.00000 4.14116 0.00000 0.00000 4.14116 0.00000 0.00000 0.00000 -8.28232 0.00000 0.00000 -8.28232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 0.99898 *10**21 V / m**2 V20 TOT/SRF= 0.86514 -0.02998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49949 0.00000 0.00000 -0.49949 0.00000 0.00000 0.00000 -0.49949 0.00000 0.00000 -0.49949 0.00000 0.00000 0.00000 0.99898 0.00000 0.00000 0.99898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.38250 *10**21 V / m**2 V20 TOT/SRF= -0.33125 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19125 0.00000 0.00000 0.19125 0.00000 0.00000 0.00000 0.19125 0.00000 0.00000 0.19125 0.00000 0.00000 0.00000 -0.38250 0.00000 0.00000 -0.38250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.979 0.000 0.000 576.979 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117306E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038509E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038509E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848586E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848586E-03 :DEN : DENSITY INTEGRALS = -12241.297816 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51982 -0.77976 -0.74005 v5,v5c,v5x -1.51982 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848390 -3.3848390 -3.3798366 -3.3798366 -3.3764642 :EIG00006: -3.3753823 -2.0033399 -2.0033052 -2.0033052 -2.0032952 :EIG00011: -2.0032952 -2.0032773 -2.0024453 -2.0023599 -2.0023184 :EIG00016: -2.0022125 -1.4609347 -0.4018612 -0.3578777 -0.3578777 :EIG00021: -0.3150717 -0.1766712 0.1965376 0.2981506 0.3116470 :EIG00026: 0.3116470 0.3518146 0.3780934 0.3780934 0.4542527 :EIG00031: 0.4582246 0.4969963 0.5175165 0.5175165 0.5409252 :EIG00036: 0.6199021 0.7191310 0.7257425 0.7257425 0.7897345 :EIG00041: 0.8522014 0.8796239 0.9021776 0.9595840 0.9595840 :EIG00046: 0.9783086 1.1288326 1.1330784 1.1330784 1.1675605 :EIG00051: 1.1895067 1.1951047 1.1959176 1.1959176 1.2329170 :EIG00056: 1.2329170 1.2870798 1.4078241 1.4078241 1.4771313 :EIG00061: 1.5350386 1.5642165 1.5783209 1.5904089 1.5904089 :EIG00066: 1.6492377 1.8969027 1.9007068 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303381 0.344899 2.00000000 :BAN00027: 27 0.318686 0.361784 2.00000000 :BAN00028: 28 0.334994 0.394266 2.00000000 :BAN00029: 29 0.367802 0.420134 2.00000000 :BAN00030: 30 0.402517 0.457456 2.00000000 :BAN00031: 31 0.411883 0.497091 2.00000000 :BAN00032: 32 0.425868 0.502788 2.00000000 :BAN00033: 33 0.449765 0.531485 1.94052603 :BAN00034: 34 0.462345 0.532233 1.86433196 :BAN00035: 35 0.479258 0.605987 0.12718690 :BAN00036: 36 0.486127 0.632959 0.06795512 :BAN00037: 37 0.561260 0.719131 0.00000000 :BAN00038: 38 0.568599 0.725742 0.00000000 :BAN00039: 39 0.688460 0.842961 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839254 0.960739 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072574 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1991 0.3789 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.196838 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1751 0.0268 2.1248 4.3082 0.0000 1.2776 1.2648 1.1844 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3694 0.3153 6.0988 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.301874 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803768 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3163 0.0571 0.4211 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.316686 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000001 :SUM : SUM OF EIGENVALUES = -77.429399526 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1625758462 = 26.1786754098 sum_i Sigma_oo(i)*n(i)/2= 81.9491559496 *n/2= 81.9670047265 :EORB -0.706238081106 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326068503 Ry :2S 001: 2S -431.308854484 Ry :2PP001: 2P* -406.201489098 Ry :2P 001: 2P -378.143568194 Ry :3S 001: 3S -90.233239702 Ry :3PP001: 3P* -79.700386103 Ry :3P 001: 3P -74.276957738 Ry :3DD001: 3D* -55.807562748 Ry :3D 001: 3D -54.651555482 Ry :4S 001: 4S -16.878515585 Ry :4PP001: 4P* -13.050424122 Ry :4P 001: 4P -11.920268761 Ry :4DD001: 4D* -5.670529941 Ry :4D 001: 4D -5.478463568 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280560869 Ry :2S 002: 2S -59.205222839 Ry :2PP002: 2P* -50.907387139 Ry :2P 002: 2P -49.989968450 Ry :3S 002: 3S -5.873950882 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.684 0.000 0.000 -454.684 :1S 003: 1S -860.107167538 Ry :2S 003: 2S -108.239825971 Ry :2PP003: 2P* -96.596355527 Ry :2P 003: 2P -93.909073888 Ry :3S 003: 3S -12.997019738 Ry :3PP003: 3P* -9.085991455 Ry :3P 003: 3P -8.716950369 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917337 0.000000 485343.551927 485746.469264 :RTO002: 2 6.068401 0.000000 15302.947320 15309.015721 :RTO003: 3 40.995456 0.000000 36570.167471 36611.162927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701797 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337812 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99418 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348320 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003569 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003427 :DIS : CHARGE DISTANCE ( 0.0008465 for atom 2 spin 1) 0.0005471 :BIG check (qbig,qrms,qtot) 0.282D-03 0.424D-03 0.547D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66599 DISTAN 0.0001458 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003245 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 0.9976 Expected 0.0070 Next 0.0091 All 0.9985 :INFO : Bounds 0.549D-01 0.200D+00 0.110D+02 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 3.934 RED 0.998 PRED 0.007 NEXT 0.009 :INFO : DMIXM and Projections 0.549D-01 0.909D-02 :DIRP : |BROYD|= 0.247D-04 |PRATT|= 0.165D-03 ANGLE= 64.4 DEGREES :DIRB : |BROYD|= 0.842D-04 |PRATT|= 0.829D-03 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348283 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988942 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.295 0.000 0.000 122.295 partial forces TOTAL FORCE 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 0.000 122.295 partial forces TOTAL FORCE WITH 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 122.295000000 partial forces ------- Ba122.scf0 -------- --------- :ITE986:986. 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 = 0.17799E+00 :EFG001: EFG = -8.28241 *10**21 V / m**2 V20 TOT/SRF= -7.17278 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14120 0.00000 0.00000 4.14120 0.00000 0.00000 0.00000 4.14120 0.00000 0.00000 4.14120 0.00000 0.00000 0.00000 -8.28241 0.00000 0.00000 -8.28241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 0.99968 *10**21 V / m**2 V20 TOT/SRF= 0.86575 -0.02998 V22 TOT/SRF= 0.00000 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 0.99968 0.00000 0.00000 0.99968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.38235 *10**21 V / m**2 V20 TOT/SRF= -0.33112 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19117 0.00000 0.00000 0.19117 0.00000 0.00000 0.00000 0.19117 0.00000 0.00000 0.19117 0.00000 0.00000 0.00000 -0.38235 0.00000 0.00000 -0.38235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.027 0.000 0.000 577.027 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117323E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038372E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848581E-03 :DEN : DENSITY INTEGRALS = -12241.297893 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848405 -3.3848405 -3.3798380 -3.3798380 -3.3764699 :EIG00006: -3.3753879 -2.0033390 -2.0033043 -2.0033043 -2.0032943 :EIG00011: -2.0032943 -2.0032764 -2.0024444 -2.0023590 -2.0023175 :EIG00016: -2.0022116 -1.4609324 -0.4018596 -0.3578754 -0.3578754 :EIG00021: -0.3150723 -0.1766713 0.1965374 0.2981500 0.3116446 :EIG00026: 0.3116446 0.3518134 0.3780918 0.3780918 0.4542500 :EIG00031: 0.4582207 0.4969953 0.5175139 0.5175139 0.5409242 :EIG00036: 0.6199040 0.7191312 0.7257415 0.7257415 0.7897345 :EIG00041: 0.8522022 0.8796227 0.9021767 0.9595848 0.9595848 :EIG00046: 0.9783107 1.1288317 1.1330805 1.1330805 1.1675627 :EIG00051: 1.1895080 1.1951068 1.1959193 1.1959193 1.2329171 :EIG00056: 1.2329171 1.2870807 1.4078247 1.4078247 1.4771309 :EIG00061: 1.5350392 1.5642165 1.5783202 1.5904097 1.5904097 :EIG00066: 1.6492387 1.8969021 1.9007064 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303378 0.344899 2.00000000 :BAN00027: 27 0.318684 0.361784 2.00000000 :BAN00028: 28 0.334992 0.394263 2.00000000 :BAN00029: 29 0.367801 0.420132 2.00000000 :BAN00030: 30 0.402515 0.457452 2.00000000 :BAN00031: 31 0.411880 0.497090 2.00000000 :BAN00032: 32 0.425866 0.502788 2.00000000 :BAN00033: 33 0.449762 0.531483 1.94052862 :BAN00034: 34 0.462342 0.532231 1.86433759 :BAN00035: 35 0.479254 0.605987 0.12718452 :BAN00036: 36 0.486124 0.632958 0.06794927 :BAN00037: 37 0.561258 0.719131 0.00000000 :BAN00038: 38 0.568597 0.725742 0.00000000 :BAN00039: 39 0.688461 0.842960 0.00000000 :BAN00040: 40 0.754802 0.907290 0.00000000 :BAN00041: 41 0.839256 0.960740 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3112 0.1991 0.3789 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.196814 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1751 0.0268 2.1248 4.3082 0.0000 1.2777 1.2648 1.1844 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0989 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.300462 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803763 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3163 0.0571 0.4211 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.316669 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429446248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1625758462 = 26.1786754098 sum_i Sigma_oo(i)*n(i)/2= 81.9491559496 *n/2= 81.9670047265 :EORB -0.706238081106 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326066267 Ry :2S 001: 2S -431.308852278 Ry :2PP001: 2P* -406.201486887 Ry :2P 001: 2P -378.143565985 Ry :3S 001: 3S -90.233237506 Ry :3PP001: 3P* -79.700383907 Ry :3P 001: 3P -74.276955541 Ry :3DD001: 3D* -55.807560553 Ry :3D 001: 3D -54.651553287 Ry :4S 001: 4S -16.878513275 Ry :4PP001: 4P* -13.050421806 Ry :4P 001: 4P -11.920266436 Ry :4DD001: 4D* -5.670527600 Ry :4D 001: 4D -5.478461225 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280561872 Ry :2S 002: 2S -59.205224540 Ry :2PP002: 2P* -50.907388731 Ry :2P 002: 2P -49.989970052 Ry :3S 002: 3S -5.873953729 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.712 0.000 0.000 -454.712 :1S 003: 1S -860.107165495 Ry :2S 003: 2S -108.239824276 Ry :2PP003: 2P* -96.596353773 Ry :2P 003: 2P -93.909072142 Ry :3S 003: 3S -12.997018769 Ry :3PP003: 3P* -9.085990497 Ry :3P 003: 3P -8.716949426 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917174 0.000000 485343.551939 485746.469113 :RTO002: 2 6.068419 0.000000 15302.947305 15309.015724 :RTO003: 3 40.995451 0.000000 36570.167438 36611.162889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504827 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701721 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338022 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348283 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025863 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003495 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003375 :DIS : CHARGE DISTANCE ( 0.0008344 for atom 2 spin 1) 0.0005387 :BIG check (qbig,qrms,qtot) 0.278D-03 0.417D-03 0.539D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66599 DISTAN 0.0001447 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003209 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 0.9905 Expected 0.0091 Next 0.0064 All 0.9891 :INFO : Bounds 0.555D-01 0.200D+00 0.157D+02 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.952 RED 0.991 PRED 0.009 NEXT 0.006 :INFO : DMIXM and Projections 0.555D-01 0.637D-02 :DIRP : |BROYD|= 0.294D-04 |PRATT|= 0.167D-03 ANGLE= 147.6 DEGREES :DIRB : |BROYD|= 0.113D-03 |PRATT|= 0.829D-03 ANGLE= 151.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554242 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697426 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348325 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988952 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.315 0.000 0.000 122.315 partial forces TOTAL FORCE 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 0.000 122.315 partial forces TOTAL FORCE WITH 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 122.315000000 partial forces ------- Ba122.scf0 -------- --------- :ITE987:987. 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 = 0.17799E+00 :EFG001: EFG = -8.28296 *10**21 V / m**2 V20 TOT/SRF= -7.17325 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14148 0.00000 0.00000 4.14148 0.00000 0.00000 0.00000 4.14148 0.00000 0.00000 4.14148 0.00000 0.00000 0.00000 -8.28296 0.00000 0.00000 -8.28296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 0.99853 *10**21 V / m**2 V20 TOT/SRF= 0.86475 -0.02998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49926 0.00000 0.00000 -0.49926 0.00000 0.00000 0.00000 -0.49926 0.00000 0.00000 -0.49926 0.00000 0.00000 0.00000 0.99853 0.00000 0.00000 0.99853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.38275 *10**21 V / m**2 V20 TOT/SRF= -0.33148 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19138 0.00000 0.00000 0.19138 0.00000 0.00000 0.00000 0.19138 0.00000 0.00000 0.19138 0.00000 0.00000 0.00000 -0.38275 0.00000 0.00000 -0.38275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.990 0.000 0.000 576.990 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117287E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038379E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848519E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848519E-03 :DEN : DENSITY INTEGRALS = -12241.297751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51982 -0.77976 -0.74005 v5,v5c,v5x -1.51982 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84198 -1.07962 -0.76236 v5,v5c,v5x -1.84198 -1.07962 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848396 -3.3848396 -3.3798371 -3.3798371 -3.3764632 :EIG00006: -3.3753813 -2.0033408 -2.0033060 -2.0033060 -2.0032960 :EIG00011: -2.0032960 -2.0032781 -2.0024461 -2.0023607 -2.0023192 :EIG00016: -2.0022133 -1.4609350 -0.4018613 -0.3578782 -0.3578782 :EIG00021: -0.3150719 -0.1766715 0.1965375 0.2981504 0.3116472 :EIG00026: 0.3116472 0.3518142 0.3780934 0.3780934 0.4542530 :EIG00031: 0.4582251 0.4969957 0.5175168 0.5175168 0.5409247 :EIG00036: 0.6199017 0.7191307 0.7257423 0.7257423 0.7897344 :EIG00041: 0.8522012 0.8796241 0.9021774 0.9595838 0.9595838 :EIG00046: 0.9783080 1.1288326 1.1330779 1.1330779 1.1675601 :EIG00051: 1.1895065 1.1951045 1.1959173 1.1959173 1.2329168 :EIG00056: 1.2329168 1.2870795 1.4078239 1.4078239 1.4771312 :EIG00061: 1.5350385 1.5642163 1.5783207 1.5904087 1.5904087 :EIG00066: 1.6492375 1.8969027 1.9007068 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303381 0.344899 2.00000000 :BAN00027: 27 0.318686 0.361784 2.00000000 :BAN00028: 28 0.334994 0.394266 2.00000000 :BAN00029: 29 0.367802 0.420134 2.00000000 :BAN00030: 30 0.402517 0.457456 2.00000000 :BAN00031: 31 0.411883 0.497091 2.00000000 :BAN00032: 32 0.425868 0.502788 2.00000000 :BAN00033: 33 0.449765 0.531485 1.94052558 :BAN00034: 34 0.462345 0.532234 1.86432991 :BAN00035: 35 0.479258 0.605987 0.12718767 :BAN00036: 36 0.486127 0.632958 0.06795685 :BAN00037: 37 0.561260 0.719131 0.00000000 :BAN00038: 38 0.568599 0.725742 0.00000000 :BAN00039: 39 0.688460 0.842961 0.00000000 :BAN00040: 40 0.754801 0.907288 0.00000000 :BAN00041: 41 0.839254 0.960739 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4531 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3113 0.1991 0.3789 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.196839 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1751 0.0268 2.1248 4.3082 0.0000 1.2776 1.2648 1.1844 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2814 0.3694 0.3153 6.0988 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.302383 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803770 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3163 0.0571 0.4211 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.316666 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429423869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1625758462 = 26.1786754098 sum_i Sigma_oo(i)*n(i)/2= 81.9491559496 *n/2= 81.9670047265 :EORB -0.706238081106 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326069111 Ry :2S 001: 2S -431.308855240 Ry :2PP001: 2P* -406.201489826 Ry :2P 001: 2P -378.143568932 Ry :3S 001: 3S -90.233240584 Ry :3PP001: 3P* -79.700386981 Ry :3P 001: 3P -74.276958616 Ry :3DD001: 3D* -55.807563621 Ry :3D 001: 3D -54.651556357 Ry :4S 001: 4S -16.878516237 Ry :4PP001: 4P* -13.050424756 Ry :4P 001: 4P -11.920269373 Ry :4DD001: 4D* -5.670530509 Ry :4D 001: 4D -5.478464129 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280559263 Ry :2S 002: 2S -59.205222190 Ry :2PP002: 2P* -50.907386357 Ry :2P 002: 2P -49.989967679 Ry :3S 002: 3S -5.873950932 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.692 0.000 0.000 -454.692 :1S 003: 1S -860.107168302 Ry :2S 003: 2S -108.239826765 Ry :2PP003: 2P* -96.596356319 Ry :2P 003: 2P -93.909074681 Ry :3S 003: 3S -12.997020534 Ry :3PP003: 3P* -9.085992254 Ry :3P 003: 3P -8.716951168 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917348 0.000000 485343.551939 485746.469287 :RTO002: 2 6.068394 0.000000 15302.947310 15309.015704 :RTO003: 3 40.995470 0.000000 36570.167455 36611.162925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505140 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337750 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554242 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697426 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348325 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008510 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003461 :DIS : CHARGE DISTANCE ( 0.0008510 for atom 2 spin 1) 0.0005501 :BIG check (qbig,qrms,qtot) 0.284D-03 0.426D-03 0.550D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66598 DISTAN 0.0001469 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003257 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 1.0152 Expected 0.0064 Next 0.0062 All 1.0151 :INFO : Bounds 0.546D-01 0.200D+00 0.162D+02 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 1.015 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.546D-01 0.618D-02 :DIRP : |BROYD|= 0.951D-04 |PRATT|= 0.167D-03 ANGLE= 36.5 DEGREES :DIRB : |BROYD|= 0.310D-03 |PRATT|= 0.829D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988945 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.298 0.000 0.000 122.298 partial forces TOTAL FORCE 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 0.000 122.298 partial forces TOTAL FORCE WITH 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 122.298000000 partial forces ------- Ba122.scf0 -------- --------- :ITE988:988. 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 = 0.17799E+00 :EFG001: EFG = -8.28117 *10**21 V / m**2 V20 TOT/SRF= -7.17170 -0.04175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14058 0.00000 0.00000 4.14058 0.00000 0.00000 0.00000 4.14058 0.00000 0.00000 4.14058 0.00000 0.00000 0.00000 -8.28117 0.00000 0.00000 -8.28117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.00157 *10**21 V / m**2 V20 TOT/SRF= 0.86739 -0.02998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50079 0.00000 0.00000 -0.50079 0.00000 0.00000 0.00000 -0.50079 0.00000 0.00000 -0.50079 0.00000 0.00000 0.00000 1.00157 0.00000 0.00000 1.00157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.38139 *10**21 V / m**2 V20 TOT/SRF= -0.33029 -0.00709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19069 0.00000 0.00000 0.19069 0.00000 0.00000 0.00000 0.19069 0.00000 0.00000 0.19069 0.00000 0.00000 0.00000 -0.38139 0.00000 0.00000 -0.38139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.042 0.000 0.000 577.042 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117377E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117377E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038421E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848734E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3848734E-03 :DEN : DENSITY INTEGRALS = -12241.298351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84199 -1.07963 -0.76236 v5,v5c,v5x -1.84199 -1.07963 -0.76236 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848362 -3.3848362 -3.3798338 -3.3798338 -3.3764755 :EIG00006: -3.3753936 -2.0033370 -2.0033025 -2.0033025 -2.0032925 :EIG00011: -2.0032925 -2.0032743 -2.0024423 -2.0023573 -2.0023154 :EIG00016: -2.0022099 -1.4609284 -0.4018568 -0.3578711 -0.3578711 :EIG00021: -0.3150724 -0.1766705 0.1965379 0.2981519 0.3116432 :EIG00026: 0.3116432 0.3518163 0.3780911 0.3780911 0.4542481 :EIG00031: 0.4582174 0.4969997 0.5175127 0.5175127 0.5409287 :EIG00036: 0.6199075 0.7191327 0.7257420 0.7257420 0.7897351 :EIG00041: 0.8522043 0.8796219 0.9021779 0.9595868 0.9595868 :EIG00046: 0.9783148 1.1288311 1.1330843 1.1330843 1.1675665 :EIG00051: 1.1895105 1.1951103 1.1959223 1.1959223 1.2329181 :EIG00056: 1.2329181 1.2870826 1.4078262 1.4078262 1.4771312 :EIG00061: 1.5350409 1.5642171 1.5783209 1.5904116 1.5904116 :EIG00066: 1.6492410 1.8969020 1.9007064 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303377 0.344899 2.00000000 :BAN00027: 27 0.318683 0.361785 2.00000000 :BAN00028: 28 0.334992 0.394262 2.00000000 :BAN00029: 29 0.367800 0.420134 2.00000000 :BAN00030: 30 0.402515 0.457449 2.00000000 :BAN00031: 31 0.411879 0.497094 2.00000000 :BAN00032: 32 0.425866 0.502790 2.00000000 :BAN00033: 33 0.449761 0.531481 1.94053249 :BAN00034: 34 0.462340 0.532230 1.86435677 :BAN00035: 35 0.479252 0.605989 0.12718309 :BAN00036: 36 0.486125 0.632960 0.06794181 :BAN00037: 37 0.561259 0.719133 0.00000000 :BAN00038: 38 0.568598 0.725742 0.00000000 :BAN00039: 39 0.688464 0.842961 0.00000000 :BAN00040: 40 0.754805 0.907293 0.00000000 :BAN00041: 41 0.839259 0.960742 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072559 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3112 0.1991 0.3789 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.196753 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034699 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1752 0.0268 2.1248 4.3082 0.0000 1.2777 1.2647 1.1844 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0989 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.297248 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803761 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5728 0.3163 0.0571 0.4211 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.316788 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429366447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1625758462 = 26.1786754098 sum_i Sigma_oo(i)*n(i)/2= 81.9491559496 *n/2= 81.9670047265 :EORB -0.706238081106 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326063793 Ry :2S 001: 2S -431.308849436 Ry :2PP001: 2P* -406.201484122 Ry :2P 001: 2P -378.143563194 Ry :3S 001: 3S -90.233234069 Ry :3PP001: 3P* -79.700380498 Ry :3P 001: 3P -74.276952106 Ry :3DD001: 3D* -55.807557189 Ry :3D 001: 3D -54.651549914 Ry :4S 001: 4S -16.878509457 Ry :4PP001: 4P* -13.050417983 Ry :4P 001: 4P -11.920262604 Ry :4DD001: 4D* -5.670523754 Ry :4D 001: 4D -5.478457375 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280555590 Ry :2S 002: 2S -59.205218823 Ry :2PP002: 2P* -50.907382877 Ry :2P 002: 2P -49.989964211 Ry :3S 002: 3S -5.873952485 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.718 0.000 0.000 -454.718 :1S 003: 1S -860.107161990 Ry :2S 003: 2S -108.239821235 Ry :2PP003: 2P* -96.596350644 Ry :2P 003: 2P -93.909069025 Ry :3S 003: 3S -12.997016833 Ry :3PP003: 3P* -9.085988566 Ry :3P 003: 3P -8.716947513 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.917026 0.000000 485343.552052 485746.469078 :RTO002: 2 6.068453 0.000000 15302.947203 15309.015656 :RTO003: 3 40.995448 0.000000 36570.167445 36611.162893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504710 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338136 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008135 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003345 :DIS : CHARGE DISTANCE ( 0.0008135 for atom 2 spin 1) 0.0005280 :BIG check (qbig,qrms,qtot) 0.271D-03 0.408D-03 0.528D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66604 DISTAN 0.0001410 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0003139 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 0.9619 Expected 0.0062 Next 0.1618 All 0.9636 :INFO : Bounds 0.567D-01 0.200D+00 0.618D+00 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 4.390 RED 0.962 PRED 0.006 NEXT 0.162 :INFO : DMIXM and Projections 0.567D-01 0.162D+00 :DIRP : |BROYD|= 0.272D-02 |PRATT|= 0.184D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.802D-02 |PRATT|= 0.833D-03 ANGLE= 30.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345443 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026915 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988956 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.324 0.000 0.000 122.324 partial forces TOTAL FORCE 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 0.000 122.324 partial forces TOTAL FORCE WITH 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 122.324000000 partial forces ------- Ba122.scf0 -------- --------- :ITE989:989. 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 = 0.17818E+00 :EFG001: EFG = -8.23558 *10**21 V / m**2 V20 TOT/SRF= -7.13222 -0.04156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11779 0.00000 0.00000 4.11779 0.00000 0.00000 0.00000 4.11779 0.00000 0.00000 4.11779 0.00000 0.00000 0.00000 -8.23558 0.00000 0.00000 -8.23558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51030E+00 :EFG002: EFG = 1.08020 *10**21 V / m**2 V20 TOT/SRF= 0.93548 -0.02993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54010 0.00000 0.00000 -0.54010 0.00000 0.00000 0.00000 -0.54010 0.00000 0.00000 -0.54010 0.00000 0.00000 0.00000 1.08020 0.00000 0.00000 1.08020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34467 *10**21 V / m**2 V20 TOT/SRF= -0.29850 -0.00708 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17234 0.00000 0.00000 0.17234 0.00000 0.00000 0.00000 0.17234 0.00000 0.00000 0.17234 0.00000 0.00000 0.00000 -0.34467 0.00000 0.00000 -0.34467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.452 0.000 0.000 578.452 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119414E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038944E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038944E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854341E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854341E-03 :DEN : DENSITY INTEGRALS = -12241.314436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07971 -1.07971 :VZERO:v0,v0c,v0x -1.51968 -0.77959 -0.74009 v5,v5c,v5x -1.51968 -0.77959 -0.74009 :VZERY:v0,v0c,v0x -1.84210 -1.07971 -0.76238 v5,v5c,v5x -1.84210 -1.07971 -0.76238 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847493 -3.3847493 -3.3797460 -3.3797460 -3.3768021 :EIG00006: -3.3757204 -2.0032386 -2.0032139 -2.0032139 -2.0032039 :EIG00011: -2.0032039 -2.0031760 -2.0023438 -2.0022721 -2.0022169 :EIG00016: -2.0021248 -1.4607494 -0.4017350 -0.3576804 -0.3576804 :EIG00021: -0.3150873 -0.1766452 0.1965460 0.2981912 0.3115361 :EIG00026: 0.3115361 0.3518692 0.3780287 0.3780287 0.4541158 :EIG00031: 0.4580116 0.4971021 0.5174040 0.5174040 0.5410336 :EIG00036: 0.6200609 0.7191829 0.7257355 0.7257355 0.7897527 :EIG00041: 0.8522880 0.8795619 0.9021895 0.9596677 0.9596677 :EIG00046: 0.9784951 1.1287894 1.1332560 1.1332560 1.1677393 :EIG00051: 1.1896190 1.1952696 1.1960565 1.1960565 1.2329526 :EIG00056: 1.2329526 1.2871626 1.4078876 1.4078876 1.4771323 :EIG00061: 1.5351028 1.5642377 1.5783255 1.5904880 1.5904880 :EIG00066: 1.6493349 1.8968832 1.9006927 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303276 0.344889 2.00000000 :BAN00027: 27 0.318619 0.361808 2.00000000 :BAN00028: 28 0.334940 0.394139 2.00000000 :BAN00029: 29 0.367759 0.420119 2.00000000 :BAN00030: 30 0.402458 0.457252 2.00000000 :BAN00031: 31 0.411761 0.497197 2.00000000 :BAN00032: 32 0.425824 0.502840 2.00000000 :BAN00033: 33 0.449695 0.531375 1.94064314 :BAN00034: 34 0.462187 0.532123 1.86490716 :BAN00035: 35 0.479093 0.606024 0.12697322 :BAN00036: 36 0.486085 0.633001 0.06747649 :BAN00037: 37 0.561229 0.719183 0.00000000 :BAN00038: 38 0.568582 0.725735 0.00000000 :BAN00039: 39 0.688590 0.842972 0.00000000 :BAN00040: 40 0.754921 0.907431 0.00000000 :BAN00041: 41 0.839384 0.960835 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00824 :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 = 0.60070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3112 0.1988 0.3789 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.194398 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1760 0.0268 2.1248 4.3083 0.0000 1.2788 1.2635 1.1836 2.4502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2814 0.3695 0.3153 6.0997 0.4392 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.162000 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803515 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590210.0167 0.0102 0.5304 1.0598 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5725 0.3162 0.0571 0.4210 0.0098 0.4399 :VZZ003: EFG INSIDE SPHERE 3 = -0.320235 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427931866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1625758462 = 26.1786754098 sum_i Sigma_oo(i)*n(i)/2= 81.9491559496 *n/2= 81.9670047265 :EORB -0.706238081106 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325917132 Ry :2S 001: 2S -431.308691641 Ry :2PP001: 2P* -406.201328617 Ry :2P 001: 2P -378.143406906 Ry :3S 001: 3S -90.233059681 Ry :3PP001: 3P* -79.700206866 Ry :3P 001: 3P -74.276777811 Ry :3DD001: 3D* -55.807384771 Ry :3D 001: 3D -54.651377238 Ry :4S 001: 4S -16.878327447 Ry :4PP001: 4P* -13.050236066 Ry :4P 001: 4P -11.920080664 Ry :4DD001: 4D* -5.670341954 Ry :4D 001: 4D -5.478275568 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280438850 Ry :2S 002: 2S -59.205116649 Ry :2PP002: 2P* -50.907276665 Ry :2P 002: 2P -49.989858406 Ry :3S 002: 3S -5.873994006 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.453 0.000 0.000 -455.453 :1S 003: 1S -860.107000690 Ry :2S 003: 2S -108.239680521 Ry :2PP003: 2P* -96.596206189 Ry :2P 003: 2P -93.908925068 Ry :3S 003: 3S -12.996921224 Ry :3PP003: 3P* -9.085893309 Ry :3P 003: 3P -8.716853068 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.908220 0.000000 485343.554857 485746.463077 :RTO002: 2 6.070041 0.000000 15302.944152 15309.014194 :RTO003: 3 40.994869 0.000000 36570.167036 36611.161905 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697510 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348366 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027069 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345443 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026915 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000206 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000864 :DIS : CHARGE DISTANCE ( 0.0002077 for atom 2 spin 1) 0.0001218 :BIG check (qbig,qrms,qtot) 0.692D-04 0.101D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66748 DISTAN 0.0000717 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0000524 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 0.3785 Expected 0.1618 Next 0.9739 All 0.1929 :INFO : Bounds 0.113D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.968 RED 0.378 PRED 0.162 NEXT 0.974 :INFO : DMIXM and Projections 0.103D+00 0.974D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.153D-03 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.329D-03 |PRATT|= 0.290D-03 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557166 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345765 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.989231 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.999 0.000 0.000 122.999 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 0.000 122.999 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 122.999000000 partial forces ------- Ba122.scf0 -------- --------- :ITE990:990. 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 = 0.17816E+00 :EFG001: EFG = -8.23688 *10**21 V / m**2 V20 TOT/SRF= -7.13334 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11844 0.00000 0.00000 4.11844 0.00000 0.00000 0.00000 4.11844 0.00000 0.00000 4.11844 0.00000 0.00000 0.00000 -8.23688 0.00000 0.00000 -8.23688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.08139 *10**21 V / m**2 V20 TOT/SRF= 0.93652 -0.02991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54070 0.00000 0.00000 -0.54070 0.00000 0.00000 0.00000 -0.54070 0.00000 0.00000 -0.54070 0.00000 0.00000 0.00000 1.08139 0.00000 0.00000 1.08139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34418 *10**21 V / m**2 V20 TOT/SRF= -0.29807 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17209 0.00000 0.00000 0.17209 0.00000 0.00000 0.00000 0.17209 0.00000 0.00000 0.17209 0.00000 0.00000 0.00000 -0.34418 0.00000 0.00000 -0.34418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.052 0.000 0.000 578.052 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119014E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038977E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038977E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854424E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854424E-03 :DEN : DENSITY INTEGRALS = -12241.314199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77960 -0.77960 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07971 -1.07971 :VZERO:v0,v0c,v0x -1.51969 -0.77960 -0.74009 v5,v5c,v5x -1.51969 -0.77960 -0.74009 :VZERY:v0,v0c,v0x -1.84209 -1.07971 -0.76238 v5,v5c,v5x -1.84209 -1.07971 -0.76238 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847175 -3.3847175 -3.3797142 -3.3797142 -3.3767738 :EIG00006: -3.3756921 -2.0032481 -2.0032237 -2.0032237 -2.0032137 :EIG00011: -2.0032137 -2.0031855 -2.0023534 -2.0022821 -2.0022265 :EIG00016: -2.0021347 -1.4607680 -0.4017482 -0.3577002 -0.3577002 :EIG00021: -0.3150837 -0.1766454 0.1965459 0.2982068 0.3115532 :EIG00026: 0.3115532 0.3518972 0.3780401 0.3780401 0.4541299 :EIG00031: 0.4580342 0.4971323 0.5174232 0.5174232 0.5410647 :EIG00036: 0.6200432 0.7191837 0.7257408 0.7257408 0.7897507 :EIG00041: 0.8522795 0.8795673 0.9022020 0.9596614 0.9596614 :EIG00046: 0.9784759 1.1287894 1.1332379 1.1332379 1.1677210 :EIG00051: 1.1896083 1.1952522 1.1960429 1.1960429 1.2329519 :EIG00056: 1.2329519 1.2871531 1.4078830 1.4078830 1.4771329 :EIG00061: 1.5350983 1.5642350 1.5783346 1.5904803 1.5904803 :EIG00066: 1.6493264 1.8968830 1.9006940 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303292 0.344891 2.00000000 :BAN00027: 27 0.318635 0.361819 2.00000000 :BAN00028: 28 0.334958 0.394160 2.00000000 :BAN00029: 29 0.367772 0.420146 2.00000000 :BAN00030: 30 0.402476 0.457276 2.00000000 :BAN00031: 31 0.411783 0.497227 2.00000000 :BAN00032: 32 0.425841 0.502838 2.00000000 :BAN00033: 33 0.449722 0.531394 1.94061175 :BAN00034: 34 0.462211 0.532142 1.86491276 :BAN00035: 35 0.479121 0.606026 0.12698155 :BAN00036: 36 0.486106 0.633004 0.06749394 :BAN00037: 37 0.561255 0.719184 0.00000000 :BAN00038: 38 0.568608 0.725741 0.00000000 :BAN00039: 39 0.688577 0.842973 0.00000000 :BAN00040: 40 0.754912 0.907418 0.00000000 :BAN00041: 41 0.839372 0.960826 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00826 :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 = 0.60061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1987 0.3787 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.231483 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1766 0.0268 2.1247 4.3084 0.0000 1.2794 1.2634 1.1819 2.4519 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2811 0.3695 0.3151 6.1003 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.078323 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803207 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589910.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5722 0.3162 0.0572 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.336633 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429654336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2201060398 = 26.1859679037 sum_i Sigma_oo(i)*n(i)/2= 81.9949514116 *n/2= 81.9957090204 :EORB -0.702000751618 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325931356 Ry :2S 001: 2S -431.308707404 Ry :2PP001: 2P* -406.201344061 Ry :2P 001: 2P -378.143422460 Ry :3S 001: 3S -90.233077779 Ry :3PP001: 3P* -79.700224859 Ry :3P 001: 3P -74.276795896 Ry :3DD001: 3D* -55.807402591 Ry :3D 001: 3D -54.651395095 Ry :4S 001: 4S -16.878346516 Ry :4PP001: 4P* -13.050255118 Ry :4P 001: 4P -11.920099715 Ry :4DD001: 4D* -5.670360974 Ry :4D 001: 4D -5.478294588 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280405883 Ry :2S 002: 2S -59.205082753 Ry :2PP002: 2P* -50.907242820 Ry :2P 002: 2P -49.989824557 Ry :3S 002: 3S -5.873962911 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.224 0.000 0.000 -455.224 :1S 003: 1S -860.107024777 Ry :2S 003: 2S -108.239701054 Ry :2PP003: 2P* -96.596227440 Ry :2P 003: 2P -93.908946224 Ry :3S 003: 3S -12.996931515 Ry :3PP003: 3P* -9.085903528 Ry :3P 003: 3P -8.716863102 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900246 0.000000 485343.554472 485746.454719 :RTO002: 2 6.069237 0.000000 15302.944081 15309.013318 :RTO003: 3 40.994048 0.000000 36570.167236 36611.161284 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2491018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0353624 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557166 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345765 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002684 :DIS : CHARGE DISTANCE ( 0.0008181 for atom 2 spin 1) 0.0004670 :BIG check (qbig,qrms,qtot) 0.273D-03 0.388D-03 0.467D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66732 DISTAN 0.0001230 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001761 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 2.6669 Expected 0.9739 Next 0.3206 All 3.0037 :INFO : Bounds 0.513D-01 0.200D+00 0.312D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.874 RED 2.667 PRED 0.974 NEXT 0.321 :INFO : DMIXM and Projections 0.513D-01 0.321D+00 :DIRP : |BROYD|= 0.785D-04 |PRATT|= 0.128D-03 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.342D-03 |PRATT|= 0.432D-03 ANGLE= 53.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345772 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026856 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987095 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.828 0.000 0.000 122.828 partial forces TOTAL FORCE 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 0.000 122.828 partial forces TOTAL FORCE WITH 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 122.828000000 partial forces ------- Ba122.scf0 -------- --------- :ITE991:991. 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 = 0.17815E+00 :EFG001: EFG = -8.23864 *10**21 V / m**2 V20 TOT/SRF= -7.13487 -0.04158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11932 0.00000 0.00000 4.11932 0.00000 0.00000 0.00000 4.11932 0.00000 0.00000 4.11932 0.00000 0.00000 0.00000 -8.23864 0.00000 0.00000 -8.23864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.07703 *10**21 V / m**2 V20 TOT/SRF= 0.93274 -0.02992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53852 0.00000 0.00000 -0.53852 0.00000 0.00000 0.00000 -0.53852 0.00000 0.00000 -0.53852 0.00000 0.00000 0.00000 1.07703 0.00000 0.00000 1.07703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34616 *10**21 V / m**2 V20 TOT/SRF= -0.29979 -0.00708 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17308 0.00000 0.00000 0.17308 0.00000 0.00000 0.00000 0.17308 0.00000 0.00000 0.17308 0.00000 0.00000 0.00000 -0.34616 0.00000 0.00000 -0.34616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.114 0.000 0.000 578.114 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119085E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038896E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854127E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854127E-03 :DEN : DENSITY INTEGRALS = -12241.313456 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07970 -1.07970 :VZERO:v0,v0c,v0x -1.51970 -0.77961 -0.74009 v5,v5c,v5x -1.51970 -0.77961 -0.74009 :VZERY:v0,v0c,v0x -1.84209 -1.07970 -0.76238 v5,v5c,v5x -1.84209 -1.07970 -0.76238 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847344 -3.3847344 -3.3797312 -3.3797312 -3.3767693 :EIG00006: -3.3756876 -2.0032492 -2.0032242 -2.0032242 -2.0032142 :EIG00011: -2.0032142 -2.0031866 -2.0023544 -2.0022823 -2.0022276 :EIG00016: -2.0021350 -1.4607699 -0.4017492 -0.3577023 -0.3577023 :EIG00021: -0.3150841 -0.1766464 0.1965456 0.2981990 0.3115519 :EIG00026: 0.3115519 0.3518838 0.3780388 0.3780388 0.4541306 :EIG00031: 0.4580353 0.4971155 0.5174210 0.5174210 0.5410473 :EIG00036: 0.6200423 0.7191809 0.7257388 0.7257388 0.7897509 :EIG00041: 0.8522785 0.8795682 0.9021968 0.9596599 0.9596599 :EIG00046: 0.9784741 1.1287915 1.1332361 1.1332361 1.1677193 :EIG00051: 1.1896069 1.1952508 1.1960414 1.1960414 1.2329506 :EIG00056: 1.2329506 1.2871527 1.4078818 1.4078818 1.4771329 :EIG00061: 1.5350971 1.5642352 1.5783310 1.5904794 1.5904794 :EIG00066: 1.6493250 1.8968843 1.9006945 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303291 0.344891 2.00000000 :BAN00027: 27 0.318632 0.361814 2.00000000 :BAN00028: 28 0.334953 0.394158 2.00000000 :BAN00029: 29 0.367769 0.420136 2.00000000 :BAN00030: 30 0.402472 0.457276 2.00000000 :BAN00031: 31 0.411781 0.497210 2.00000000 :BAN00032: 32 0.425836 0.502836 2.00000000 :BAN00033: 33 0.449715 0.531391 1.94061816 :BAN00034: 34 0.462209 0.532140 1.86488387 :BAN00035: 35 0.479118 0.606023 0.12698851 :BAN00036: 36 0.486100 0.633000 0.06750946 :BAN00037: 37 0.561246 0.719181 0.00000000 :BAN00038: 38 0.568598 0.725739 0.00000000 :BAN00039: 39 0.688576 0.842972 0.00000000 :BAN00040: 40 0.754910 0.907416 0.00000000 :BAN00041: 41 0.839371 0.960825 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00826 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2040 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1987 0.3787 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.231555 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1767 0.0268 2.1247 4.3084 0.0000 1.2794 1.2635 1.1819 2.4519 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2811 0.3695 0.3151 6.1004 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.085084 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5722 0.3162 0.0572 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.336228 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429899432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2201060398 = 26.1859679037 sum_i Sigma_oo(i)*n(i)/2= 81.9949514116 *n/2= 81.9957090204 :EORB -0.702000751618 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325933587 Ry :2S 001: 2S -431.308709532 Ry :2PP001: 2P* -406.201346211 Ry :2P 001: 2P -378.143424602 Ry :3S 001: 3S -90.233079744 Ry :3PP001: 3P* -79.700226830 Ry :3P 001: 3P -74.276797861 Ry :3DD001: 3D* -55.807404575 Ry :3D 001: 3D -54.651397076 Ry :4S 001: 4S -16.878348437 Ry :4PP001: 4P* -13.050257041 Ry :4P 001: 4P -11.920101639 Ry :4DD001: 4D* -5.670362901 Ry :4D 001: 4D -5.478296514 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280425980 Ry :2S 002: 2S -59.205102338 Ry :2PP002: 2P* -50.907262620 Ry :2P 002: 2P -49.989844335 Ry :3S 002: 3S -5.873973401 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.264 0.000 0.000 -455.264 :1S 003: 1S -860.107022810 Ry :2S 003: 2S -108.239699567 Ry :2PP003: 2P* -96.596225833 Ry :2P 003: 2P -93.908944632 Ry :3S 003: 3S -12.996932158 Ry :3PP003: 3P* -9.085904182 Ry :3P 003: 3P -8.716863794 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900230 0.000000 485343.554498 485746.454728 :RTO002: 2 6.069208 0.000000 15302.944281 15309.013489 :RTO003: 3 40.994055 0.000000 36570.167163 36611.161218 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023866 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697464 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345772 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026856 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001634 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007942 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002737 :DIS : CHARGE DISTANCE ( 0.0007942 for atom 2 spin 1) 0.0004598 :BIG check (qbig,qrms,qtot) 0.265D-03 0.379D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66731 DISTAN 0.0001214 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001681 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.9707 Expected 0.3206 Next 0.2844 All 0.9570 :INFO : Bounds 0.536D-01 0.200D+00 0.352D+00 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 3.778 RED 0.971 PRED 0.321 NEXT 0.284 :INFO : DMIXM and Projections 0.536D-01 0.284D+00 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.129D-03 ANGLE= 115.1 DEGREES :DIRB : |BROYD|= 0.519D-03 |PRATT|= 0.431D-03 ANGLE= 126.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2557151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345688 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987104 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.850 0.000 0.000 122.850 partial forces TOTAL FORCE 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 0.000 122.850 partial forces TOTAL FORCE WITH 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 122.850000000 partial forces ------- Ba122.scf0 -------- --------- :ITE992:992. 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 = 0.17816E+00 :EFG001: EFG = -8.23586 *10**21 V / m**2 V20 TOT/SRF= -7.13246 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11793 0.00000 0.00000 4.11793 0.00000 0.00000 0.00000 4.11793 0.00000 0.00000 4.11793 0.00000 0.00000 0.00000 -8.23586 0.00000 0.00000 -8.23586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51031E+00 :EFG002: EFG = 1.08376 *10**21 V / m**2 V20 TOT/SRF= 0.93856 -0.02991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54188 0.00000 0.00000 -0.54188 0.00000 0.00000 0.00000 -0.54188 0.00000 0.00000 -0.54188 0.00000 0.00000 0.00000 1.08376 0.00000 0.00000 1.08376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.34312 *10**21 V / m**2 V20 TOT/SRF= -0.29715 -0.00707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17156 0.00000 0.00000 0.17156 0.00000 0.00000 0.00000 0.17156 0.00000 0.00000 0.17156 0.00000 0.00000 0.00000 -0.34312 0.00000 0.00000 -0.34312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.142 0.000 0.000 578.142 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118941E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118941E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039037E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039037E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3854556E-03 :DEN : DENSITY INTEGRALS = -12241.314248 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77960 -0.77960 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07971 -1.07971 :VZERO:v0,v0c,v0x -1.51969 -0.77960 -0.74009 v5,v5c,v5x -1.51969 -0.77960 -0.74009 :VZERY:v0,v0c,v0x -1.84209 -1.07971 -0.76238 v5,v5c,v5x -1.84209 -1.07971 -0.76238 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847212 -3.3847212 -3.3797179 -3.3797179 -3.3767891 :EIG00006: -3.3757074 -2.0032462 -2.0032221 -2.0032221 -2.0032122 :EIG00011: -2.0032122 -2.0031836 -2.0023515 -2.0022806 -2.0022246 :EIG00016: -2.0021332 -1.4607625 -0.4017446 -0.3576944 -0.3576944 :EIG00021: -0.3150854 -0.1766455 0.1965446 0.2982045 0.3115468 :EIG00026: 0.3115468 0.3518938 0.3780358 0.3780358 0.4541224 :EIG00031: 0.4580237 0.4971296 0.5174161 0.5174161 0.5410620 :EIG00036: 0.6200472 0.7191835 0.7257384 0.7257384 0.7897501 :EIG00041: 0.8522810 0.8795635 0.9021992 0.9596629 0.9596629 :EIG00046: 0.9784813 1.1287871 1.1332430 1.1332430 1.1677263 :EIG00051: 1.1896110 1.1952572 1.1960468 1.1960468 1.2329518 :EIG00056: 1.2329518 1.2871545 1.4078839 1.4078839 1.4771315 :EIG00061: 1.5350990 1.5642350 1.5783324 1.5904816 1.5904816 :EIG00066: 1.6493283 1.8968810 1.9006919 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303286 0.344890 2.00000000 :BAN00027: 27 0.318629 0.361817 2.00000000 :BAN00028: 28 0.334953 0.394152 2.00000000 :BAN00029: 29 0.367768 0.420141 2.00000000 :BAN00030: 30 0.402471 0.457265 2.00000000 :BAN00031: 31 0.411776 0.497224 2.00000000 :BAN00032: 32 0.425836 0.502838 2.00000000 :BAN00033: 33 0.449715 0.531387 1.94061882 :BAN00034: 34 0.462202 0.532135 1.86492809 :BAN00035: 35 0.479111 0.606025 0.12697482 :BAN00036: 36 0.486101 0.633003 0.06747826 :BAN00037: 37 0.561249 0.719184 0.00000000 :BAN00038: 38 0.568602 0.725738 0.00000000 :BAN00039: 39 0.688580 0.842972 0.00000000 :BAN00040: 40 0.754914 0.907421 0.00000000 :BAN00041: 41 0.839375 0.960828 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00826 :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 = 0.60060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071921 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1987 0.3787 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.231398 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1767 0.0268 2.1247 4.3084 0.0000 1.2794 1.2634 1.1818 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: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2811 0.3695 0.3151 6.1004 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.074371 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803190 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5721 0.3162 0.0572 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.336705 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429792137 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2201060398 = 26.1859679037 sum_i Sigma_oo(i)*n(i)/2= 81.9949514116 *n/2= 81.9957090204 :EORB -0.702000751618 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325924316 Ry :2S 001: 2S -431.308700566 Ry :2PP001: 2P* -406.201337181 Ry :2P 001: 2P -378.143415594 Ry :3S 001: 3S -90.233071304 Ry :3PP001: 3P* -79.700218366 Ry :3P 001: 3P -74.276789420 Ry :3DD001: 3D* -55.807396069 Ry :3D 001: 3D -54.651388579 Ry :4S 001: 4S -16.878340364 Ry :4PP001: 4P* -13.050248977 Ry :4P 001: 4P -11.920093589 Ry :4DD001: 4D* -5.670354884 Ry :4D 001: 4D -5.478288502 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280413173 Ry :2S 002: 2S -59.205089432 Ry :2PP002: 2P* -50.907249552 Ry :2P 002: 2P -49.989831285 Ry :3S 002: 3S -5.873970429 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.270 0.000 0.000 -455.270 :1S 003: 1S -860.107024112 Ry :2S 003: 2S -108.239700303 Ry :2PP003: 2P* -96.596226733 Ry :2P 003: 2P -93.908945511 Ry :3S 003: 3S -12.996929768 Ry :3PP003: 3P* -9.085901785 Ry :3P 003: 3P -8.716861344 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.899807 0.000000 485343.554389 485746.454196 :RTO002: 2 6.069294 0.000000 15302.944072 15309.013366 :RTO003: 3 40.994006 0.000000 36570.167259 36611.161265 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490302 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0354240 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2557151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345688 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002899 :DIS : CHARGE DISTANCE ( 0.0008429 for atom 2 spin 1) 0.0004886 :BIG check (qbig,qrms,qtot) 0.281D-03 0.403D-03 0.489D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66731 DISTAN 0.0001263 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0001823 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 1.0629 Expected 0.2844 Next 0.0636 All 1.0810 :INFO : Bounds 0.496D-01 0.200D+00 0.157D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.697 RED 1.063 PRED 0.284 NEXT 0.064 :INFO : DMIXM and Projections 0.496D-01 0.636D-01 :DIRP : |BROYD|= 0.801D-03 |PRATT|= 0.122D-03 ANGLE= 58.4 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.430D-03 ANGLE= 103.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554673 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345991 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987110 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.872 0.000 0.000 122.872 partial forces TOTAL FORCE 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 0.000 122.872 partial forces TOTAL FORCE WITH 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 122.872000000 partial forces ------- Ba122.scf0 -------- --------- :ITE993:993. 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 = 0.17815E+00 :EFG001: EFG = -8.23540 *10**21 V / m**2 V20 TOT/SRF= -7.13207 -0.04156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11770 0.00000 0.00000 4.11770 0.00000 0.00000 0.00000 4.11770 0.00000 0.00000 4.11770 0.00000 0.00000 0.00000 -8.23540 0.00000 0.00000 -8.23540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51028E+00 :EFG002: EFG = 1.09816 *10**21 V / m**2 V20 TOT/SRF= 0.95104 -0.02993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54908 0.00000 0.00000 -0.54908 0.00000 0.00000 0.00000 -0.54908 0.00000 0.00000 -0.54908 0.00000 0.00000 0.00000 1.09816 0.00000 0.00000 1.09816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.33685 *10**21 V / m**2 V20 TOT/SRF= -0.29172 -0.00704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16843 0.00000 0.00000 0.16843 0.00000 0.00000 0.00000 0.16843 0.00000 0.00000 0.16843 0.00000 0.00000 0.00000 -0.33685 0.00000 0.00000 -0.33685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.396 0.000 0.000 578.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116585E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116585E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040041E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040041E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855051E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855051E-03 :DEN : DENSITY INTEGRALS = -12241.311173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07967 -1.07967 :VZERO:v0,v0c,v0x -1.51965 -0.77957 -0.74009 v5,v5c,v5x -1.51965 -0.77957 -0.74009 :VZERY:v0,v0c,v0x -1.84205 -1.07967 -0.76238 v5,v5c,v5x -1.84205 -1.07967 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847267 -3.3847267 -3.3797233 -3.3797233 -3.3768529 :EIG00006: -3.3757712 -2.0032624 -2.0032412 -2.0032412 -2.0032312 :EIG00011: -2.0032312 -2.0031998 -2.0023680 -2.0023005 -2.0022411 :EIG00016: -2.0021531 -1.4607640 -0.4017494 -0.3576974 -0.3576974 :EIG00021: -0.3150990 -0.1766547 0.1965247 0.2981937 0.3115210 :EIG00026: 0.3115210 0.3518892 0.3780162 0.3780162 0.4540854 :EIG00031: 0.4579802 0.4971272 0.5173875 0.5173875 0.5410627 :EIG00036: 0.6200327 0.7191712 0.7257208 0.7257208 0.7897321 :EIG00041: 0.8522660 0.8795382 0.9021817 0.9596526 0.9596526 :EIG00046: 0.9784762 1.1287662 1.1332383 1.1332383 1.1677240 :EIG00051: 1.1896030 1.1952545 1.1960422 1.1960422 1.2329396 :EIG00056: 1.2329396 1.2871374 1.4078718 1.4078718 1.4771120 :EIG00061: 1.5350833 1.5642235 1.5783196 1.5904677 1.5904677 :EIG00066: 1.6493162 1.8968568 1.9006672 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303261 0.344874 2.00000000 :BAN00027: 27 0.318609 0.361808 2.00000000 :BAN00028: 28 0.334935 0.394122 2.00000000 :BAN00029: 29 0.367751 0.420126 2.00000000 :BAN00030: 30 0.402448 0.457223 2.00000000 :BAN00031: 31 0.411746 0.497222 2.00000000 :BAN00032: 32 0.425814 0.502822 2.00000000 :BAN00033: 33 0.449692 0.531359 1.94062516 :BAN00034: 34 0.462166 0.532107 1.86500277 :BAN00035: 35 0.479075 0.606005 0.12695137 :BAN00036: 36 0.486080 0.632989 0.06742070 :BAN00037: 37 0.561229 0.719171 0.00000000 :BAN00038: 38 0.568584 0.725721 0.00000000 :BAN00039: 39 0.688564 0.842952 0.00000000 :BAN00040: 40 0.754901 0.907408 0.00000000 :BAN00041: 41 0.839363 0.960817 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1986 0.3786 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.230994 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036412 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1768 0.0268 2.1247 4.3084 0.0000 1.2796 1.2632 1.1817 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2811 0.3695 0.3151 6.1004 0.4390 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.055706 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803145 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5721 0.3162 0.0572 0.4207 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.337706 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.431028432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2201060398 = 26.1859679037 sum_i Sigma_oo(i)*n(i)/2= 81.9949514116 *n/2= 81.9957090204 :EORB -0.702000751618 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325889166 Ry :2S 001: 2S -431.308673896 Ry :2PP001: 2P* -406.201308746 Ry :2P 001: 2P -378.143387763 Ry :3S 001: 3S -90.233058095 Ry :3PP001: 3P* -79.700204539 Ry :3P 001: 3P -74.276776157 Ry :3DD001: 3D* -55.807381218 Ry :3D 001: 3D -54.651373941 Ry :4S 001: 4S -16.878335250 Ry :4PP001: 4P* -13.050243956 Ry :4P 001: 4P -11.920088773 Ry :4DD001: 4D* -5.670350469 Ry :4D 001: 4D -5.478284164 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280458593 Ry :2S 002: 2S -59.205123321 Ry :2PP002: 2P* -50.907284830 Ry :2P 002: 2P -49.989866439 Ry :3S 002: 3S -5.873995269 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.361 0.000 0.000 -455.361 :1S 003: 1S -860.107100018 Ry :2S 003: 2S -108.239763410 Ry :2PP003: 2P* -96.596292695 Ry :2P 003: 2P -93.909011095 Ry :3S 003: 3S -12.996949014 Ry :3PP003: 3P* -9.085920860 Ry :3P 003: 3P -8.716879678 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898697 0.000000 485343.551822 485746.450519 :RTO002: 2 6.069401 0.000000 15302.944330 15309.013732 :RTO003: 3 40.993672 0.000000 36570.168059 36611.161731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2489519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694904 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0355259 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554673 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345991 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004076 :DIS : CHARGE DISTANCE ( 0.0008470 for atom 2 spin 1) 0.0005494 :BIG check (qbig,qrms,qtot) 0.282D-03 0.427D-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 15.66655 DISTAN 0.0001160 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002092 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 1.0395 Expected 0.0636 Next 0.0485 All 1.1314 :INFO : Bounds 0.439D-01 0.200D+00 0.206D+01 0.439D-01 :DIRM : MEMORY 8/8 RESCALE 3.663 RED 1.039 PRED 0.064 NEXT 0.048 :INFO : DMIXM and Projections 0.439D-01 0.485D-01 :DIRP : |BROYD|= 0.310D-04 |PRATT|= 0.979D-04 ANGLE= 121.3 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.430D-03 ANGLE= 143.6 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345980 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987125 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.035 0.000 0.000 123.035 partial forces TOTAL FORCE 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 0.000 123.035 partial forces TOTAL FORCE WITH 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 123.035000000 partial forces ------- Ba122.scf0 -------- --------- :ITE994:994. 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 = 0.17816E+00 :EFG001: EFG = -8.23464 *10**21 V / m**2 V20 TOT/SRF= -7.13141 -0.04156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11732 0.00000 0.00000 4.11732 0.00000 0.00000 0.00000 4.11732 0.00000 0.00000 4.11732 0.00000 0.00000 0.00000 -8.23464 0.00000 0.00000 -8.23464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51028E+00 :EFG002: EFG = 1.09916 *10**21 V / m**2 V20 TOT/SRF= 0.95190 -0.02993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54958 0.00000 0.00000 -0.54958 0.00000 0.00000 0.00000 -0.54958 0.00000 0.00000 -0.54958 0.00000 0.00000 0.00000 1.09916 0.00000 0.00000 1.09916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.33621 *10**21 V / m**2 V20 TOT/SRF= -0.29117 -0.00704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16811 0.00000 0.00000 0.16811 0.00000 0.00000 0.00000 0.16811 0.00000 0.00000 0.16811 0.00000 0.00000 0.00000 -0.33621 0.00000 0.00000 -0.33621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.468 0.000 0.000 578.468 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116493E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116493E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040153E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855107E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855107E-03 :DEN : DENSITY INTEGRALS = -12241.311560 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77956 -0.77956 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07967 -1.07967 :VZERO:v0,v0c,v0x -1.51965 -0.77956 -0.74009 v5,v5c,v5x -1.51965 -0.77956 -0.74009 :VZERY:v0,v0c,v0x -1.84205 -1.07967 -0.76238 v5,v5c,v5x -1.84205 -1.07967 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847238 -3.3847238 -3.3797204 -3.3797204 -3.3768553 :EIG00006: -3.3757736 -2.0032610 -2.0032400 -2.0032400 -2.0032301 :EIG00011: -2.0032301 -2.0031984 -2.0023666 -2.0022995 -2.0022397 :EIG00016: -2.0021521 -1.4607610 -0.4017476 -0.3576941 -0.3576941 :EIG00021: -0.3151004 -0.1766551 0.1965242 0.2981937 0.3115197 :EIG00026: 0.3115197 0.3518900 0.3780149 0.3780149 0.4540846 :EIG00031: 0.4579785 0.4971293 0.5173865 0.5173865 0.5410652 :EIG00036: 0.6200350 0.7191716 0.7257213 0.7257213 0.7897313 :EIG00041: 0.8522672 0.8795371 0.9021811 0.9596534 0.9596534 :EIG00046: 0.9784794 1.1287652 1.1332413 1.1332413 1.1677268 :EIG00051: 1.1896046 1.1952571 1.1960442 1.1960442 1.2329395 :EIG00056: 1.2329395 1.2871384 1.4078720 1.4078720 1.4771110 :EIG00061: 1.5350834 1.5642231 1.5783191 1.5904687 1.5904687 :EIG00066: 1.6493173 1.8968552 1.9006655 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303259 0.344874 2.00000000 :BAN00027: 27 0.318608 0.361808 2.00000000 :BAN00028: 28 0.334934 0.394120 2.00000000 :BAN00029: 29 0.367750 0.420127 2.00000000 :BAN00030: 30 0.402447 0.457222 2.00000000 :BAN00031: 31 0.411744 0.497224 2.00000000 :BAN00032: 32 0.425814 0.502823 2.00000000 :BAN00033: 33 0.449691 0.531358 1.94062633 :BAN00034: 34 0.462165 0.532106 1.86500888 :BAN00035: 35 0.479074 0.606006 0.12694853 :BAN00036: 36 0.486080 0.632990 0.06741627 :BAN00037: 37 0.561229 0.719172 0.00000000 :BAN00038: 38 0.568585 0.725721 0.00000000 :BAN00039: 39 0.688566 0.842952 0.00000000 :BAN00040: 40 0.754903 0.907410 0.00000000 :BAN00041: 41 0.839365 0.960818 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071879 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0460 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1986 0.3786 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.230868 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036410 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1768 0.0268 2.1247 4.3084 0.0000 1.2796 1.2632 1.1817 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2811 0.3695 0.3151 6.1004 0.4390 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.054013 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803144 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5721 0.3162 0.0572 0.4207 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.337793 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999981 :SUM : SUM OF EIGENVALUES = -77.430991569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2201060398 = 26.1859679037 sum_i Sigma_oo(i)*n(i)/2= 81.9949514116 *n/2= 81.9957090204 :EORB -0.702000751618 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325886059 Ry :2S 001: 2S -431.308670852 Ry :2PP001: 2P* -406.201305691 Ry :2P 001: 2P -378.143384712 Ry :3S 001: 3S -90.233055121 Ry :3PP001: 3P* -79.700201562 Ry :3P 001: 3P -74.276773182 Ry :3DD001: 3D* -55.807378237 Ry :3D 001: 3D -54.651370962 Ry :4S 001: 4S -16.878332212 Ry :4PP001: 4P* -13.050240913 Ry :4P 001: 4P -11.920085723 Ry :4DD001: 4D* -5.670347404 Ry :4D 001: 4D -5.478281097 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280451179 Ry :2S 002: 2S -59.205116623 Ry :2PP002: 2P* -50.907277954 Ry :2P 002: 2P -49.989859580 Ry :3S 002: 3S -5.873993813 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.399 0.000 0.000 -455.399 :1S 003: 1S -860.107097886 Ry :2S 003: 2S -108.239761650 Ry :2PP003: 2P* -96.596290880 Ry :2P 003: 2P -93.909009287 Ry :3S 003: 3S -12.996947706 Ry :3PP003: 3P* -9.085919561 Ry :3P 003: 3P -8.716878390 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898558 0.000000 485343.551822 485746.450380 :RTO002: 2 6.069434 0.000000 15302.944215 15309.013649 :RTO003: 3 40.993657 0.000000 36570.168037 36611.161695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2489507 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0355242 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023357 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99416 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345980 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004124 :DIS : CHARGE DISTANCE ( 0.0008636 for atom 2 spin 1) 0.0005592 :BIG check (qbig,qrms,qtot) 0.288D-03 0.435D-03 0.559D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66654 DISTAN 0.0001174 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002134 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 1.0158 Expected 0.0485 Next 0.0352 All 1.0193 :INFO : Bounds 0.430D-01 0.200D+00 0.284D+01 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 3.632 RED 1.016 PRED 0.048 NEXT 0.035 :INFO : DMIXM and Projections 0.430D-01 0.352D-01 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.964D-04 ANGLE= 128.1 DEGREES :DIRB : |BROYD|= 0.597D-03 |PRATT|= 0.430D-03 ANGLE= 148.3 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554318 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987134 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.069 0.000 0.000 123.069 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 0.000 123.069 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 123.069000000 partial forces ------- Ba122.scf0 -------- --------- :ITE995:995. 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 = 0.17817E+00 :EFG001: EFG = -8.23102 *10**21 V / m**2 V20 TOT/SRF= -7.12827 -0.04154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11551 0.00000 0.00000 4.11551 0.00000 0.00000 0.00000 4.11551 0.00000 0.00000 4.11551 0.00000 0.00000 0.00000 -8.23102 0.00000 0.00000 -8.23102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.10274 *10**21 V / m**2 V20 TOT/SRF= 0.95500 -0.02996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55137 0.00000 0.00000 -0.55137 0.00000 0.00000 0.00000 -0.55137 0.00000 0.00000 -0.55137 0.00000 0.00000 0.00000 1.10274 0.00000 0.00000 1.10274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.33367 *10**21 V / m**2 V20 TOT/SRF= -0.28897 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16684 0.00000 0.00000 0.16684 0.00000 0.00000 0.00000 0.16684 0.00000 0.00000 0.16684 0.00000 0.00000 0.00000 -0.33367 0.00000 0.00000 -0.33367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.960 0.000 0.000 578.960 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116086E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116086E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040706E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040706E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855253E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855253E-03 :DEN : DENSITY INTEGRALS = -12241.313070 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77953 -0.77953 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07966 -1.07966 :VZERO:v0,v0c,v0x -1.51962 -0.77953 -0.74009 v5,v5c,v5x -1.51962 -0.77953 -0.74009 :VZERY:v0,v0c,v0x -1.84204 -1.07966 -0.76238 v5,v5c,v5x -1.84204 -1.07966 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847258 -3.3847258 -3.3797223 -3.3797223 -3.3768765 :EIG00006: -3.3757948 -2.0032525 -2.0032324 -2.0032324 -2.0032225 :EIG00011: -2.0032225 -2.0031898 -2.0023582 -2.0022921 -2.0022313 :EIG00016: -2.0021447 -1.4607418 -0.4017356 -0.3576734 -0.3576734 :EIG00021: -0.3151088 -0.1766577 0.1965212 0.2981858 0.3115065 :EIG00026: 0.3115065 0.3518811 0.3780043 0.3780043 0.4540750 :EIG00031: 0.4579619 0.4971246 0.5173739 0.5173739 0.5410623 :EIG00036: 0.6200502 0.7191718 0.7257206 0.7257206 0.7897275 :EIG00041: 0.8522743 0.8795293 0.9021718 0.9596578 0.9596578 :EIG00046: 0.9784995 1.1287605 1.1332599 1.1332599 1.1677449 :EIG00051: 1.1896142 1.1952738 1.1960565 1.1960565 1.2329382 :EIG00056: 1.2329382 1.2871455 1.4078732 1.4078732 1.4771049 :EIG00061: 1.5350837 1.5642212 1.5783123 1.5904746 1.5904746 :EIG00066: 1.6493240 1.8968474 1.9006564 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303247 0.344868 2.00000000 :BAN00027: 27 0.318597 0.361802 2.00000000 :BAN00028: 28 0.334922 0.394103 2.00000000 :BAN00029: 29 0.367740 0.420116 2.00000000 :BAN00030: 30 0.402434 0.457205 2.00000000 :BAN00031: 31 0.411727 0.497220 2.00000000 :BAN00032: 32 0.425807 0.502825 2.00000000 :BAN00033: 33 0.449679 0.531345 1.94064100 :BAN00034: 34 0.462151 0.532093 1.86502411 :BAN00035: 35 0.479059 0.606008 0.12693040 :BAN00036: 36 0.486071 0.632993 0.06738979 :BAN00037: 37 0.561221 0.719172 0.00000000 :BAN00038: 38 0.568577 0.725721 0.00000000 :BAN00039: 39 0.688577 0.842950 0.00000000 :BAN00040: 40 0.754912 0.907423 0.00000000 :BAN00041: 41 0.839376 0.960825 0.00000000 Energy to separate low and high energystates: 0.12960 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60057 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071834 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1986 0.3786 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.230167 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1768 0.0268 2.1247 4.3084 0.0000 1.2797 1.2632 1.1817 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2811 0.3695 0.3151 6.1005 0.4390 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.047386 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5721 0.3162 0.0572 0.4207 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.338006 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.431042926 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2201060398 = 26.1859679037 sum_i Sigma_oo(i)*n(i)/2= 81.9949514116 *n/2= 81.9957090204 :EORB -0.702000751618 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325866713 Ry :2S 001: 2S -431.308651684 Ry :2PP001: 2P* -406.201286489 Ry :2P 001: 2P -378.143365521 Ry :3S 001: 3S -90.233036132 Ry :3PP001: 3P* -79.700182567 Ry :3P 001: 3P -74.276754188 Ry :3DD001: 3D* -55.807359234 Ry :3D 001: 3D -54.651351960 Ry :4S 001: 4S -16.878312917 Ry :4PP001: 4P* -13.050221592 Ry :4P 001: 4P -11.920066373 Ry :4DD001: 4D* -5.670328000 Ry :4D 001: 4D -5.478261685 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280434695 Ry :2S 002: 2S -59.205103001 Ry :2PP002: 2P* -50.907263618 Ry :2P 002: 2P -49.989845315 Ry :3S 002: 3S -5.874000858 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.661 0.000 0.000 -455.661 :1S 003: 1S -860.107083079 Ry :2S 003: 2S -108.239749274 Ry :2PP003: 2P* -96.596278121 Ry :2P 003: 2P -93.908996579 Ry :3S 003: 3S -12.996939185 Ry :3PP003: 3P* -9.085911103 Ry :3P 003: 3P -8.716870013 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897497 0.000000 485343.551842 485746.449339 :RTO002: 2 6.069635 0.000000 15302.943766 15309.013401 :RTO003: 3 40.993560 0.000000 36570.167887 36611.161447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2488427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356355 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554318 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027998 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002877 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009701 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004574 :DIS : CHARGE DISTANCE ( 0.0009701 for atom 2 spin 1) 0.0006286 :BIG check (qbig,qrms,qtot) 0.323D-03 0.488D-03 0.629D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66651 DISTAN 0.0001289 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002357 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 1.1011 Expected 0.0352 Next 0.0318 All 1.1043 :INFO : Bounds 0.390D-01 0.200D+00 0.314D+01 0.390D-01 :DIRM : MEMORY 8/8 RESCALE 3.603 RED 1.101 PRED 0.035 NEXT 0.032 :INFO : DMIXM and Projections 0.390D-01 0.318D-01 :DIRP : |BROYD|= 0.641D-04 |PRATT|= 0.950D-04 ANGLE= 57.0 DEGREES :DIRB : |BROYD|= 0.267D-03 |PRATT|= 0.430D-03 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697964 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345886 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987152 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.299 0.000 0.000 123.299 partial forces TOTAL FORCE 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 0.000 123.299 partial forces TOTAL FORCE WITH 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 123.299000000 partial forces ------- Ba122.scf0 -------- --------- :ITE996:996. 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 = 0.17817E+00 :EFG001: EFG = -8.23258 *10**21 V / m**2 V20 TOT/SRF= -7.12963 -0.04155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11629 0.00000 0.00000 4.11629 0.00000 0.00000 0.00000 4.11629 0.00000 0.00000 4.11629 0.00000 0.00000 0.00000 -8.23258 0.00000 0.00000 -8.23258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51026E+00 :EFG002: EFG = 1.10105 *10**21 V / m**2 V20 TOT/SRF= 0.95354 -0.02995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55053 0.00000 0.00000 -0.55053 0.00000 0.00000 0.00000 -0.55053 0.00000 0.00000 -0.55053 0.00000 0.00000 0.00000 1.10105 0.00000 0.00000 1.10105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.33482 *10**21 V / m**2 V20 TOT/SRF= -0.28996 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16741 0.00000 0.00000 0.16741 0.00000 0.00000 0.00000 0.16741 0.00000 0.00000 0.16741 0.00000 0.00000 0.00000 -0.33482 0.00000 0.00000 -0.33482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.773 0.000 0.000 578.773 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116286E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116286E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040460E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855190E-03 :DEN : DENSITY INTEGRALS = -12241.312458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77954 -0.77954 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07966 -1.07966 :VZERO:v0,v0c,v0x -1.51963 -0.77954 -0.74009 v5,v5c,v5x -1.51963 -0.77954 -0.74009 :VZERY:v0,v0c,v0x -1.84205 -1.07966 -0.76238 v5,v5c,v5x -1.84205 -1.07966 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847265 -3.3847265 -3.3797231 -3.3797231 -3.3768682 :EIG00006: -3.3757866 -2.0032557 -2.0032353 -2.0032353 -2.0032253 :EIG00011: -2.0032253 -2.0031931 -2.0023614 -2.0022948 -2.0022345 :EIG00016: -2.0021474 -1.4607489 -0.4017400 -0.3576811 -0.3576811 :EIG00021: -0.3151054 -0.1766566 0.1965226 0.2981884 0.3115115 :EIG00026: 0.3115115 0.3518835 0.3780083 0.3780083 0.4540787 :EIG00031: 0.4579682 0.4971251 0.5173785 0.5173785 0.5410620 :EIG00036: 0.6200447 0.7191717 0.7257207 0.7257207 0.7897293 :EIG00041: 0.8522718 0.8795325 0.9021752 0.9596563 0.9596563 :EIG00046: 0.9784919 1.1287627 1.1332529 1.1332529 1.1677382 :EIG00051: 1.1896107 1.1952676 1.1960520 1.1960520 1.2329388 :EIG00056: 1.2329388 1.2871430 1.4078730 1.4078730 1.4771075 :EIG00061: 1.5350839 1.5642221 1.5783148 1.5904726 1.5904726 :EIG00066: 1.6493217 1.8968509 1.9006604 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303251 0.344870 2.00000000 :BAN00027: 27 0.318601 0.361804 2.00000000 :BAN00028: 28 0.334926 0.394109 2.00000000 :BAN00029: 29 0.367744 0.420119 2.00000000 :BAN00030: 30 0.402438 0.457211 2.00000000 :BAN00031: 31 0.411734 0.497220 2.00000000 :BAN00032: 32 0.425809 0.502824 2.00000000 :BAN00033: 33 0.449683 0.531350 1.94063779 :BAN00034: 34 0.462156 0.532098 1.86502008 :BAN00035: 35 0.479064 0.606007 0.12693983 :BAN00036: 36 0.486074 0.632992 0.06740230 :BAN00037: 37 0.561223 0.719172 0.00000000 :BAN00038: 38 0.568579 0.725721 0.00000000 :BAN00039: 39 0.688573 0.842951 0.00000000 :BAN00040: 40 0.754909 0.907418 0.00000000 :BAN00041: 41 0.839372 0.960823 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1986 0.3786 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.230455 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1768 0.0268 2.1247 4.3084 0.0000 1.2796 1.2632 1.1817 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2811 0.3695 0.3151 6.1005 0.4390 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.050393 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5721 0.3162 0.0572 0.4207 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.337894 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.431035426 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2201060398 = 26.1859679037 sum_i Sigma_oo(i)*n(i)/2= 81.9949514116 *n/2= 81.9957090204 :EORB -0.702000751618 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325874288 Ry :2S 001: 2S -431.308659069 Ry :2PP001: 2P* -406.201293912 Ry :2P 001: 2P -378.143372931 Ry :3S 001: 3S -90.233043266 Ry :3PP001: 3P* -79.700189712 Ry :3P 001: 3P -74.276761325 Ry :3DD001: 3D* -55.807366395 Ry :3D 001: 3D -54.651359118 Ry :4S 001: 4S -16.878320099 Ry :4PP001: 4P* -13.050228786 Ry :4P 001: 4P -11.920073578 Ry :4DD001: 4D* -5.670335230 Ry :4D 001: 4D -5.478268918 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280442785 Ry :2S 002: 2S -59.205110088 Ry :2PP002: 2P* -50.907270984 Ry :2P 002: 2P -49.989852653 Ry :3S 002: 3S -5.873999174 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.562 0.000 0.000 -455.562 :1S 003: 1S -860.107087898 Ry :2S 003: 2S -108.239753305 Ry :2PP003: 2P* -96.596282262 Ry :2P 003: 2P -93.909000705 Ry :3S 003: 3S -12.996942378 Ry :3PP003: 3P* -9.085914274 Ry :3P 003: 3P -8.716873164 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897878 0.000000 485343.551864 485746.449742 :RTO002: 2 6.069557 0.000000 15302.943956 15309.013512 :RTO003: 3 40.993606 0.000000 36570.167935 36611.161540 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2488763 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356001 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697964 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345886 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002708 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009289 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004390 :DIS : CHARGE DISTANCE ( 0.0009289 for atom 2 spin 1) 0.0006013 :BIG check (qbig,qrms,qtot) 0.310D-03 0.467D-03 0.601D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66654 DISTAN 0.0001245 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002263 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 0.9631 Expected 0.0318 Next 0.0295 All 0.9603 :INFO : Bounds 0.406D-01 0.200D+00 0.339D+01 0.406D-01 :DIRM : MEMORY 8/8 RESCALE 3.573 RED 0.963 PRED 0.032 NEXT 0.029 :INFO : DMIXM and Projections 0.406D-01 0.295D-01 :DIRP : |BROYD|= 0.646D-04 |PRATT|= 0.948D-04 ANGLE= 149.3 DEGREES :DIRB : |BROYD|= 0.293D-03 |PRATT|= 0.430D-03 ANGLE= 149.4 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345808 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987143 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.211 0.000 0.000 123.211 partial forces TOTAL FORCE 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 0.000 123.211 partial forces TOTAL FORCE WITH 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 123.211000000 partial forces ------- Ba122.scf0 -------- --------- :ITE997:997. 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 = 0.17817E+00 :EFG001: EFG = -8.23021 *10**21 V / m**2 V20 TOT/SRF= -7.12757 -0.04154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11510 0.00000 0.00000 4.11510 0.00000 0.00000 0.00000 4.11510 0.00000 0.00000 4.11510 0.00000 0.00000 0.00000 -8.23021 0.00000 0.00000 -8.23021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.10239 *10**21 V / m**2 V20 TOT/SRF= 0.95470 -0.02996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55119 0.00000 0.00000 -0.55119 0.00000 0.00000 0.00000 -0.55119 0.00000 0.00000 -0.55119 0.00000 0.00000 0.00000 1.10239 0.00000 0.00000 1.10239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.33393 *10**21 V / m**2 V20 TOT/SRF= -0.28919 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16696 0.00000 0.00000 0.16696 0.00000 0.00000 0.00000 0.16696 0.00000 0.00000 0.16696 0.00000 0.00000 0.00000 -0.33393 0.00000 0.00000 -0.33393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.845 0.000 0.000 578.845 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116275E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116275E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040650E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040650E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855165E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855165E-03 :DEN : DENSITY INTEGRALS = -12241.313014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77953 -0.77953 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07966 -1.07966 :VZERO:v0,v0c,v0x -1.51962 -0.77953 -0.74009 v5,v5c,v5x -1.51962 -0.77953 -0.74009 :VZERY:v0,v0c,v0x -1.84205 -1.07966 -0.76238 v5,v5c,v5x -1.84205 -1.07966 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847251 -3.3847251 -3.3797216 -3.3797216 -3.3768764 :EIG00006: -3.3757947 -2.0032503 -2.0032302 -2.0032302 -2.0032202 :EIG00011: -2.0032202 -2.0031876 -2.0023559 -2.0022898 -2.0022291 :EIG00016: -2.0021424 -1.4607442 -0.4017369 -0.3576756 -0.3576756 :EIG00021: -0.3151063 -0.1766560 0.1965225 0.2981876 0.3115080 :EIG00026: 0.3115080 0.3518830 0.3780061 0.3780061 0.4540755 :EIG00031: 0.4579627 0.4971259 0.5173750 0.5173750 0.5410635 :EIG00036: 0.6200497 0.7191731 0.7257213 0.7257213 0.7897291 :EIG00041: 0.8522742 0.8795304 0.9021737 0.9596579 0.9596579 :EIG00046: 0.9784979 1.1287615 1.1332578 1.1332578 1.1677427 :EIG00051: 1.1896128 1.1952716 1.1960549 1.1960549 1.2329394 :EIG00056: 1.2329394 1.2871460 1.4078735 1.4078735 1.4771065 :EIG00061: 1.5350844 1.5642221 1.5783141 1.5904742 1.5904742 :EIG00066: 1.6493238 1.8968491 1.9006582 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303248 0.344870 2.00000000 :BAN00027: 27 0.318598 0.361804 2.00000000 :BAN00028: 28 0.334924 0.394104 2.00000000 :BAN00029: 29 0.367742 0.420118 2.00000000 :BAN00030: 30 0.402435 0.457206 2.00000000 :BAN00031: 31 0.411729 0.497221 2.00000000 :BAN00032: 32 0.425808 0.502825 2.00000000 :BAN00033: 33 0.449680 0.531346 1.94064295 :BAN00034: 34 0.462152 0.532094 1.86503122 :BAN00035: 35 0.479060 0.606009 0.12693437 :BAN00036: 36 0.486072 0.632994 0.06739146 :BAN00037: 37 0.561222 0.719173 0.00000000 :BAN00038: 38 0.568578 0.725721 0.00000000 :BAN00039: 39 0.688577 0.842951 0.00000000 :BAN00040: 40 0.754912 0.907422 0.00000000 :BAN00041: 41 0.839376 0.960825 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60057 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0388 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1986 0.3786 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.230256 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036522 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1769 0.0268 2.1247 4.3084 0.0000 1.2797 1.2632 1.1817 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2811 0.3695 0.3151 6.1005 0.4390 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.047210 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5721 0.3162 0.0572 0.4207 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.337966 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.430965267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2201060398 = 26.1859679037 sum_i Sigma_oo(i)*n(i)/2= 81.9949514116 *n/2= 81.9957090204 :EORB -0.702000751618 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325871727 Ry :2S 001: 2S -431.308656237 Ry :2PP001: 2P* -406.201291136 Ry :2P 001: 2P -378.143370136 Ry :3S 001: 3S -90.233039991 Ry :3PP001: 3P* -79.700186458 Ry :3P 001: 3P -74.276758049 Ry :3DD001: 3D* -55.807363175 Ry :3D 001: 3D -54.651355890 Ry :4S 001: 4S -16.878316325 Ry :4PP001: 4P* -13.050224988 Ry :4P 001: 4P -11.920069752 Ry :4DD001: 4D* -5.670331329 Ry :4D 001: 4D -5.478265007 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280438362 Ry :2S 002: 2S -59.205105482 Ry :2PP002: 2P* -50.907266299 Ry :2P 002: 2P -49.989847977 Ry :3S 002: 3S -5.874000480 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.602 0.000 0.000 -455.602 :1S 003: 1S -860.107079699 Ry :2S 003: 2S -108.239746240 Ry :2PP003: 2P* -96.596275016 Ry :2P 003: 2P -93.908993483 Ry :3S 003: 3S -12.996936946 Ry :3PP003: 3P* -9.085908859 Ry :3P 003: 3P -8.716867779 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.897703 0.000000 485343.551986 485746.449690 :RTO002: 2 6.069623 0.000000 15302.943837 15309.013460 :RTO003: 3 40.993537 0.000000 36570.167880 36611.161417 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2488425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0356359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345808 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009671 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004593 :DIS : CHARGE DISTANCE ( 0.0009671 for atom 2 spin 1) 0.0006266 :BIG check (qbig,qrms,qtot) 0.322D-03 0.487D-03 0.627D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66657 DISTAN 0.0001299 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002360 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 1.0432 Expected 0.0295 Next 0.0314 All 1.0430 :INFO : Bounds 0.389D-01 0.200D+00 0.319D+01 0.389D-01 :DIRM : MEMORY 8/8 RESCALE 3.544 RED 1.043 PRED 0.029 NEXT 0.031 :INFO : DMIXM and Projections 0.389D-01 0.314D-01 :DIRP : |BROYD|= 0.774D-04 |PRATT|= 0.941D-04 ANGLE= 36.4 DEGREES :DIRB : |BROYD|= 0.392D-03 |PRATT|= 0.429D-03 ANGLE= 32.5 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345892 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027846 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987152 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.243 0.000 0.000 123.243 partial forces TOTAL FORCE 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 0.000 123.243 partial forces TOTAL FORCE WITH 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 123.243000000 partial forces ------- Ba122.scf0 -------- --------- :ITE998:998. 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 = 0.17817E+00 :EFG001: EFG = -8.23309 *10**21 V / m**2 V20 TOT/SRF= -7.13006 -0.04155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11654 0.00000 0.00000 4.11654 0.00000 0.00000 0.00000 4.11654 0.00000 0.00000 4.11654 0.00000 0.00000 0.00000 -8.23309 0.00000 0.00000 -8.23309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51026E+00 :EFG002: EFG = 1.10060 *10**21 V / m**2 V20 TOT/SRF= 0.95314 -0.02995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55030 0.00000 0.00000 -0.55030 0.00000 0.00000 0.00000 -0.55030 0.00000 0.00000 -0.55030 0.00000 0.00000 0.00000 1.10060 0.00000 0.00000 1.10060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.33514 *10**21 V / m**2 V20 TOT/SRF= -0.29024 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16757 0.00000 0.00000 0.16757 0.00000 0.00000 0.00000 0.16757 0.00000 0.00000 0.16757 0.00000 0.00000 0.00000 -0.33514 0.00000 0.00000 -0.33514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.711 0.000 0.000 578.711 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116384E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040355E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040355E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855199E-03 :DEN : DENSITY INTEGRALS = -12241.312362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77955 -0.77955 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07966 -1.07966 :VZERO:v0,v0c,v0x -1.51963 -0.77955 -0.74009 v5,v5c,v5x -1.51963 -0.77955 -0.74009 :VZERY:v0,v0c,v0x -1.84205 -1.07966 -0.76238 v5,v5c,v5x -1.84205 -1.07966 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847260 -3.3847260 -3.3797226 -3.3797226 -3.3768653 :EIG00006: -3.3757836 -2.0032564 -2.0032357 -2.0032357 -2.0032258 :EIG00011: -2.0032258 -2.0031937 -2.0023620 -2.0022952 -2.0022351 :EIG00016: -2.0021479 -1.4607508 -0.4017410 -0.3576832 -0.3576832 :EIG00021: -0.3151041 -0.1766561 0.1965233 0.2981898 0.3115133 :EIG00026: 0.3115133 0.3518849 0.3780099 0.3780099 0.4540802 :EIG00031: 0.4579705 0.4971260 0.5173804 0.5173804 0.5410625 :EIG00036: 0.6200433 0.7191720 0.7257210 0.7257210 0.7897301 :EIG00041: 0.8522714 0.8795338 0.9021768 0.9596562 0.9596562 :EIG00046: 0.9784899 1.1287635 1.1332511 1.1332511 1.1677364 :EIG00051: 1.1896100 1.1952660 1.1960510 1.1960510 1.2329393 :EIG00056: 1.2329393 1.2871425 1.4078733 1.4078733 1.4771087 :EIG00061: 1.5350844 1.5642227 1.5783159 1.5904723 1.5904723 :EIG00066: 1.6493213 1.8968523 1.9006621 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303253 0.344871 2.00000000 :BAN00027: 27 0.318602 0.361805 2.00000000 :BAN00028: 28 0.334928 0.394112 2.00000000 :BAN00029: 29 0.367745 0.420121 2.00000000 :BAN00030: 30 0.402440 0.457214 2.00000000 :BAN00031: 31 0.411736 0.497221 2.00000000 :BAN00032: 32 0.425811 0.502824 2.00000000 :BAN00033: 33 0.449685 0.531351 1.94063567 :BAN00034: 34 0.462158 0.532100 1.86501764 :BAN00035: 35 0.479067 0.606008 0.12694159 :BAN00036: 36 0.486076 0.632992 0.06740509 :BAN00037: 37 0.561225 0.719172 0.00000000 :BAN00038: 38 0.568581 0.725721 0.00000000 :BAN00039: 39 0.688572 0.842952 0.00000000 :BAN00040: 40 0.754908 0.907417 0.00000000 :BAN00041: 41 0.839371 0.960822 0.00000000 Energy to separate low and high energystates: 0.12961 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9556 0.2039 0.0248 1.6594 3.2962 0.0000 0.0389 0.0459 0.0255 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1986 0.3786 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.230554 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4331 6.1768 0.0268 2.1247 4.3084 0.0000 1.2796 1.2632 1.1817 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2811 0.3695 0.3151 6.1005 0.4390 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.051211 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803130 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.589810.0168 0.0102 0.5303 1.0595 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3125 1.5721 0.3162 0.0572 0.4207 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.337861 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.431004662 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2201060398 = 26.1859679037 sum_i Sigma_oo(i)*n(i)/2= 81.9949514116 *n/2= 81.9957090204 :EORB -0.702000751618 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325876955 Ry :2S 001: 2S -431.308661514 Ry :2PP001: 2P* -406.201296403 Ry :2P 001: 2P -378.143375407 Ry :3S 001: 3S -90.233045368 Ry :3PP001: 3P* -79.700191830 Ry :3P 001: 3P -74.276763429 Ry :3DD001: 3D* -55.807368538 Ry :3D 001: 3D -54.651361256 Ry :4S 001: 4S -16.878322062 Ry :4PP001: 4P* -13.050230751 Ry :4P 001: 4P -11.920075544 Ry :4DD001: 4D* -5.670337199 Ry :4D 001: 4D -5.478270888 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280443810 Ry :2S 002: 2S -59.205111131 Ry :2PP002: 2P* -50.907272067 Ry :2P 002: 2P -49.989853731 Ry :3S 002: 3S -5.873998023 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.529 0.000 0.000 -455.529 :1S 003: 1S -860.107087873 Ry :2S 003: 2S -108.239753276 Ry :2PP003: 2P* -96.596282213 Ry :2P 003: 2P -93.909000659 Ry :3S 003: 3S -12.996942950 Ry :3PP003: 3P* -9.085914844 Ry :3P 003: 3P -8.716873742 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.898000 0.000000 485343.551919 485746.449918 :RTO002: 2 6.069532 0.000000 15302.944001 15309.013533 :RTO003: 3 40.993627 0.000000 36570.167937 36611.161563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2488885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0355870 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8023215 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345892 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027846 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009170 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004307 :DIS : CHARGE DISTANCE ( 0.0009170 for atom 2 spin 1) 0.0005921 :BIG check (qbig,qrms,qtot) 0.306D-03 0.461D-03 0.592D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66656 DISTAN 0.0001233 :CHARG: CLM CHARGE TOTAL 6.83092 DISTAN 0.0002231 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 0.9471 Expected 0.0314 Next 0.0831 All 0.9455 :INFO : Bounds 0.412D-01 0.200D+00 0.120D+01 0.412D-01 :DIRM : MEMORY 8/8 RESCALE 3.799 RED 0.947 PRED 0.031 NEXT 0.083 :INFO : DMIXM and Projections 0.412D-01 0.831D-01 :DIRP : |BROYD|= 0.142D-02 |PRATT|= 0.101D-03 ANGLE= 33.6 DEGREES :DIRB : |BROYD|= 0.667D-02 |PRATT|= 0.431D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347367 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987140 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.182 0.000 0.000 123.182 partial forces TOTAL FORCE 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 0.000 123.182 partial forces TOTAL FORCE WITH 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 123.182000000 partial forces ------- Ba122.scf0 -------- --------- :ITE999:999. 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 = 0.17804E+00 :EFG001: EFG = -8.28273 *10**21 V / m**2 V20 TOT/SRF= -7.17305 -0.04175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14136 0.00000 0.00000 4.14136 0.00000 0.00000 0.00000 4.14136 0.00000 0.00000 4.14136 0.00000 0.00000 0.00000 -8.28273 0.00000 0.00000 -8.28273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.06757 *10**21 V / m**2 V20 TOT/SRF= 0.92454 -0.02972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53379 0.00000 0.00000 -0.53379 0.00000 0.00000 0.00000 -0.53379 0.00000 0.00000 -0.53379 0.00000 0.00000 0.00000 1.06757 0.00000 0.00000 1.06757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.35599 *10**21 V / m**2 V20 TOT/SRF= -0.30830 -0.00711 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17800 0.00000 0.00000 0.17800 0.00000 0.00000 0.00000 0.17800 0.00000 0.00000 0.17800 0.00000 0.00000 0.00000 -0.35599 0.00000 0.00000 -0.35599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.361 0.000 0.000 576.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117744E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117744E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035392E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855568E-03 :DEN : DENSITY INTEGRALS = -12241.300491 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07967 -1.07967 :VZERO:v0,v0c,v0x -1.51981 -0.77975 -0.74005 v5,v5c,v5x -1.51981 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84204 -1.07967 -0.76237 v5,v5c,v5x -1.84204 -1.07967 -0.76237 :VZERX:v0,v0c,v0x -0.73108 0.00000 -0.73108 v5,v5c,v5x -0.73108 0.00000 -0.73108 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847548 -3.3847548 -3.3797523 -3.3797523 -3.3766803 :EIG00006: -3.3755986 -2.0033515 -2.0033224 -2.0033224 -2.0033124 :EIG00011: -2.0033124 -2.0032889 -2.0024567 -2.0023796 -2.0023298 :EIG00016: -2.0022322 -1.4608726 -0.4018179 -0.3578215 -0.3578215 :EIG00021: -0.3150666 -0.1766585 0.1965339 0.2982194 0.3116003 :EIG00026: 0.3116003 0.3519072 0.3780717 0.3780717 0.4541558 :EIG00031: 0.4581000 0.4971156 0.5174679 0.5174679 0.5410331 :EIG00036: 0.6199275 0.7191485 0.7257126 0.7257126 0.7897464 :EIG00041: 0.8522187 0.8795891 0.9022241 0.9596213 0.9596213 :EIG00046: 0.9783465 1.1287955 1.1331277 1.1331277 1.1676205 :EIG00051: 1.1895535 1.1951614 1.1959756 1.1959756 1.2329342 :EIG00056: 1.2329342 1.2870786 1.4078651 1.4078651 1.4771438 :EIG00061: 1.5350778 1.5642300 1.5783421 1.5904335 1.5904335 :EIG00066: 1.6492719 1.8969035 1.9007245 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303336 0.344895 2.00000000 :BAN00027: 27 0.318668 0.361818 2.00000000 :BAN00028: 28 0.334991 0.394232 2.00000000 :BAN00029: 29 0.367796 0.420169 2.00000000 :BAN00030: 30 0.402519 0.457341 2.00000000 :BAN00031: 31 0.411856 0.497211 2.00000000 :BAN00032: 32 0.425851 0.502801 2.00000000 :BAN00033: 33 0.449759 0.531441 1.94051629 :BAN00034: 34 0.462264 0.532190 1.86477276 :BAN00035: 35 0.479179 0.605981 0.12706817 :BAN00036: 36 0.486124 0.632953 0.06764277 :BAN00037: 37 0.561263 0.719149 0.00000000 :BAN00038: 38 0.568614 0.725713 0.00000000 :BAN00039: 39 0.688484 0.842962 0.00000000 :BAN00040: 40 0.754834 0.907322 0.00000000 :BAN00041: 41 0.839284 0.960766 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1988 0.3787 0.0239 0.4473 :VZZ001: EFG INSIDE SPHERE 1 = -8.235647 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4330 6.1762 0.0268 2.1247 4.3083 0.0000 1.2791 1.2637 1.1822 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3035 0.2811 0.3694 0.3151 6.0999 0.4391 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.122207 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803398 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590010.0168 0.0102 0.5304 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3126 1.5724 0.3162 0.0572 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.335819 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.431809203 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2201060398 = 26.1859679037 sum_i Sigma_oo(i)*n(i)/2= 81.9949514116 *n/2= 81.9957090204 :EORB -0.702000751618 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325980208 Ry :2S 001: 2S -431.308765621 Ry :2PP001: 2P* -406.201400324 Ry :2P 001: 2P -378.143479390 Ry :3S 001: 3S -90.233151103 Ry :3PP001: 3P* -79.700297474 Ry :3P 001: 3P -74.276869187 Ry :3DD001: 3D* -55.807474047 Ry :3D 001: 3D -54.651466799 Ry :4S 001: 4S -16.878432482 Ry :4PP001: 4P* -13.050341512 Ry :4P 001: 4P -11.920186696 Ry :4DD001: 4D* -5.670449364 Ry :4D 001: 4D -5.478383192 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280558046 Ry :2S 002: 2S -59.205226458 Ry :2PP002: 2P* -50.907389830 Ry :2P 002: 2P -49.989971226 Ry :3S 002: 3S -5.873966704 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.254 0.000 0.000 -454.254 :1S 003: 1S -860.107212081 Ry :2S 003: 2S -108.239860240 Ry :2PP003: 2P* -96.596391562 Ry :2P 003: 2P -93.909109693 Ry :3S 003: 3S -12.997036228 Ry :3PP003: 3P* -9.086007856 Ry :3P 003: 3P -8.716966481 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903517 0.000000 485343.551000 485746.454517 :RTO002: 2 6.067969 0.000000 15302.947012 15309.014980 :RTO003: 3 40.994962 0.000000 36570.168660 36611.163622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347947 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347367 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000517 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000446 :DIS : CHARGE DISTANCE ( 0.0000517 for atom 2 spin 1) 0.0000463 :BIG check (qbig,qrms,qtot) 0.172D-04 0.329D-04 0.463D-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 15.66626 DISTAN 0.0000258 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000162 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 0.1565 Expected 0.0831 Next 0.9684 All 0.0843 :INFO : Bounds 0.823D-01 0.200D+00 0.103D+00 0.823D-01 :DIRM : MEMORY 8/8 RESCALE 3.523 RED 0.156 PRED 0.083 NEXT 0.968 :INFO : DMIXM and Projections 0.823D-01 0.968D+00 :DIRP : |BROYD|= 0.843D-04 |PRATT|= 0.392D-04 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.724D-04 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347444 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.986948 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.107 0.000 0.000 122.107 partial forces TOTAL FORCE 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 0.000 122.107 partial forces TOTAL FORCE WITH 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 122.107000000 partial forces ------- Ba122.scf0 -------- --------- :ITE001: 1. 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 = 0.17803E+00 :EFG001: EFG = -8.28342 *10**21 V / m**2 V20 TOT/SRF= -7.17366 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14171 0.00000 0.00000 4.14171 0.00000 0.00000 0.00000 4.14171 0.00000 0.00000 4.14171 0.00000 0.00000 0.00000 -8.28342 0.00000 0.00000 -8.28342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.06764 *10**21 V / m**2 V20 TOT/SRF= 0.92460 -0.02972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53382 0.00000 0.00000 -0.53382 0.00000 0.00000 0.00000 -0.53382 0.00000 0.00000 -0.53382 0.00000 0.00000 0.00000 1.06764 0.00000 0.00000 1.06764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.35524 *10**21 V / m**2 V20 TOT/SRF= -0.30765 -0.00710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17762 0.00000 0.00000 0.17762 0.00000 0.00000 0.00000 0.17762 0.00000 0.00000 0.17762 0.00000 0.00000 0.00000 -0.35524 0.00000 0.00000 -0.35524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.279 0.000 0.000 576.279 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117388E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117388E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035340E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855674E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855674E-03 :DEN : DENSITY INTEGRALS = -12241.300498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07967 -1.07967 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84204 -1.07967 -0.76237 v5,v5c,v5x -1.84204 -1.07967 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847505 -3.3847505 -3.3797479 -3.3797479 -3.3766770 :EIG00006: -3.3755953 -2.0033491 -2.0033202 -2.0033202 -2.0033102 :EIG00011: -2.0033102 -2.0032865 -2.0024542 -2.0023774 -2.0023273 :EIG00016: -2.0022300 -1.4608779 -0.4018218 -0.3578268 -0.3578268 :EIG00021: -0.3150666 -0.1766591 0.1965326 0.2982210 0.3116022 :EIG00026: 0.3116022 0.3519108 0.3780727 0.3780727 0.4541567 :EIG00031: 0.4581024 0.4971197 0.5174701 0.5174701 0.5410373 :EIG00036: 0.6199225 0.7191477 0.7257127 0.7257127 0.7897449 :EIG00041: 0.8522157 0.8795887 0.9022251 0.9596189 0.9596189 :EIG00046: 0.9783417 1.1287943 1.1331223 1.1331223 1.1676148 :EIG00051: 1.1895492 1.1951558 1.1959709 1.1959709 1.2329331 :EIG00056: 1.2329331 1.2870754 1.4078624 1.4078624 1.4771428 :EIG00061: 1.5350752 1.5642281 1.5783427 1.5904300 1.5904300 :EIG00066: 1.6492680 1.8969018 1.9007232 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303338 0.344894 2.00000000 :BAN00027: 27 0.318670 0.361819 2.00000000 :BAN00028: 28 0.334993 0.394234 2.00000000 :BAN00029: 29 0.367797 0.420173 2.00000000 :BAN00030: 30 0.402521 0.457343 2.00000000 :BAN00031: 31 0.411858 0.497215 2.00000000 :BAN00032: 32 0.425853 0.502800 2.00000000 :BAN00033: 33 0.449763 0.531443 1.94051339 :BAN00034: 34 0.462266 0.532192 1.86477929 :BAN00035: 35 0.479182 0.605980 0.12707208 :BAN00036: 36 0.486127 0.632953 0.06764724 :BAN00037: 37 0.561266 0.719148 0.00000000 :BAN00038: 38 0.568617 0.725713 0.00000000 :BAN00039: 39 0.688480 0.842961 0.00000000 :BAN00040: 40 0.754830 0.907317 0.00000000 :BAN00041: 41 0.839280 0.960763 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1988 0.3779 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.222712 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3082 0.0000 1.2803 1.2608 1.1808 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3152 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.935024 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803696 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5306 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5727 0.3161 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.353060 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429833107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2210613675 = 26.1864214899 sum_i Sigma_oo(i)*n(i)/2= 81.9977117502 *n/2= 82.0113175556 :EORB -0.704154733584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325989057 Ry :2S 001: 2S -431.308774414 Ry :2PP001: 2P* -406.201409127 Ry :2P 001: 2P -378.143488189 Ry :3S 001: 3S -90.233159668 Ry :3PP001: 3P* -79.700306055 Ry :3P 001: 3P -74.276877744 Ry :3DD001: 3D* -55.807482654 Ry :3D 001: 3D -54.651475400 Ry :4S 001: 4S -16.878439940 Ry :4PP001: 4P* -13.050348899 Ry :4P 001: 4P -11.920194000 Ry :4DD001: 4D* -5.670456465 Ry :4D 001: 4D -5.478390265 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280551409 Ry :2S 002: 2S -59.205220653 Ry :2PP002: 2P* -50.907383886 Ry :2P 002: 2P -49.989965294 Ry :3S 002: 3S -5.873962615 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.199 0.000 0.000 -454.199 :1S 003: 1S -860.107205260 Ry :2S 003: 2S -108.239854708 Ry :2PP003: 2P* -96.596385798 Ry :2P 003: 2P -93.909103959 Ry :3S 003: 3S -12.997033681 Ry :3PP003: 3P* -9.086005346 Ry :3P 003: 3P -8.716964030 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901126 0.000000 485343.551183 485746.452309 :RTO002: 2 6.069497 0.000000 15302.946975 15309.016472 :RTO003: 3 40.995208 0.000000 36570.168487 36611.163695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348059 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347444 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006461 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003011 :DIS : CHARGE DISTANCE ( 0.0006461 for atom 2 spin 1) 0.0003860 :BIG check (qbig,qrms,qtot) 0.215D-03 0.319D-03 0.386D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66618 DISTAN 0.0001299 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002562 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 11.7500 Expected 0.9684 Next 0.0723 All 13.5194 :INFO : Bounds 0.412D-01 0.200D+00 0.138D+01 0.412D-01 :DIRM : MEMORY 8/8 RESCALE 3.585 RED 11.750 PRED 0.968 NEXT 0.072 :INFO : DMIXM and Projections 0.412D-01 0.723D-01 :DIRP : |BROYD|= 0.387D-04 |PRATT|= 0.101D-03 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.590D-04 |PRATT|= 0.492D-03 ANGLE= 85.1 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987210 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.080 0.000 0.000 122.080 partial forces TOTAL FORCE 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 0.000 122.080 partial forces TOTAL FORCE WITH 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 122.080000000 partial forces ------- Ba122.scf0 -------- --------- :ITE002: 2. 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 = 0.17803E+00 :EFG001: EFG = -8.28322 *10**21 V / m**2 V20 TOT/SRF= -7.17348 -0.04175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14161 0.00000 0.00000 4.14161 0.00000 0.00000 0.00000 4.14161 0.00000 0.00000 4.14161 0.00000 0.00000 0.00000 -8.28322 0.00000 0.00000 -8.28322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.06753 *10**21 V / m**2 V20 TOT/SRF= 0.92451 -0.02972 V22 TOT/SRF= 0.00000 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 1.06753 0.00000 0.00000 1.06753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.35565 *10**21 V / m**2 V20 TOT/SRF= -0.30800 -0.00711 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17782 0.00000 0.00000 0.17782 0.00000 0.00000 0.00000 0.17782 0.00000 0.00000 0.17782 0.00000 0.00000 0.00000 -0.35565 0.00000 0.00000 -0.35565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.320 0.000 0.000 576.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117557E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117557E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035361E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855625E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855625E-03 :DEN : DENSITY INTEGRALS = -12241.300472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77975 -0.77975 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07967 -1.07967 :VZERO:v0,v0c,v0x -1.51981 -0.77975 -0.74005 v5,v5c,v5x -1.51981 -0.77975 -0.74005 :VZERY:v0,v0c,v0x -1.84204 -1.07967 -0.76237 v5,v5c,v5x -1.84204 -1.07967 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847526 -3.3847526 -3.3797501 -3.3797501 -3.3766780 :EIG00006: -3.3755963 -2.0033507 -2.0033217 -2.0033217 -2.0033117 :EIG00011: -2.0033117 -2.0032881 -2.0024558 -2.0023789 -2.0023289 :EIG00016: -2.0022314 -1.4608754 -0.4018200 -0.3578244 -0.3578244 :EIG00021: -0.3150667 -0.1766589 0.1965332 0.2982202 0.3116015 :EIG00026: 0.3116015 0.3519090 0.3780723 0.3780723 0.4541565 :EIG00031: 0.4581015 0.4971177 0.5174692 0.5174692 0.5410352 :EIG00036: 0.6199247 0.7191480 0.7257126 0.7257126 0.7897456 :EIG00041: 0.8522171 0.8795890 0.9022246 0.9596200 0.9596200 :EIG00046: 0.9783438 1.1287949 1.1331248 1.1331248 1.1676175 :EIG00051: 1.1895513 1.1951584 1.1959731 1.1959731 1.2329336 :EIG00056: 1.2329336 1.2870768 1.4078637 1.4078637 1.4771433 :EIG00061: 1.5350764 1.5642290 1.5783424 1.5904316 1.5904316 :EIG00066: 1.6492698 1.8969027 1.9007239 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303337 0.344895 2.00000000 :BAN00027: 27 0.318669 0.361819 2.00000000 :BAN00028: 28 0.334992 0.394234 2.00000000 :BAN00029: 29 0.367797 0.420171 2.00000000 :BAN00030: 30 0.402520 0.457343 2.00000000 :BAN00031: 31 0.411857 0.497213 2.00000000 :BAN00032: 32 0.425852 0.502801 2.00000000 :BAN00033: 33 0.449761 0.531442 1.94051578 :BAN00034: 34 0.462265 0.532191 1.86477805 :BAN00035: 35 0.479181 0.605980 0.12707193 :BAN00036: 36 0.486126 0.632953 0.06764688 :BAN00037: 37 0.561265 0.719148 0.00000000 :BAN00038: 38 0.568615 0.725713 0.00000000 :BAN00039: 39 0.688482 0.842962 0.00000000 :BAN00040: 40 0.754832 0.907319 0.00000000 :BAN00041: 41 0.839282 0.960765 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1988 0.3779 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.222711 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035709 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3082 0.0000 1.2803 1.2608 1.1808 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3152 6.1000 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.935305 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803694 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5306 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5727 0.3161 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.352995 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429884389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2210613675 = 26.1864214899 sum_i Sigma_oo(i)*n(i)/2= 81.9977117502 *n/2= 82.0113175556 :EORB -0.704154733584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325984587 Ry :2S 001: 2S -431.308770012 Ry :2PP001: 2P* -406.201404712 Ry :2P 001: 2P -378.143483778 Ry :3S 001: 3S -90.233155447 Ry :3PP001: 3P* -79.700301823 Ry :3P 001: 3P -74.276873527 Ry :3DD001: 3D* -55.807478404 Ry :3D 001: 3D -54.651471154 Ry :4S 001: 4S -16.878436326 Ry :4PP001: 4P* -13.050345321 Ry :4P 001: 4P -11.920190466 Ry :4DD001: 4D* -5.670453039 Ry :4D 001: 4D -5.478386854 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280554628 Ry :2S 002: 2S -59.205223494 Ry :2PP002: 2P* -50.907386794 Ry :2P 002: 2P -49.989968196 Ry :3S 002: 3S -5.873964465 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.226 0.000 0.000 -454.226 :1S 003: 1S -860.107209301 Ry :2S 003: 2S -108.239858019 Ry :2PP003: 2P* -96.596389240 Ry :2P 003: 2P -93.909107384 Ry :3S 003: 3S -12.997035326 Ry :3PP003: 3P* -9.086006971 Ry :3P 003: 3P -8.716965623 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900954 0.000000 485343.551077 485746.452031 :RTO002: 2 6.069504 0.000000 15302.946996 15309.016500 :RTO003: 3 40.995230 0.000000 36570.168575 36611.163805 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490075 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348232 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028855 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006534 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003000 :DIS : CHARGE DISTANCE ( 0.0006534 for atom 2 spin 1) 0.0003892 :BIG check (qbig,qrms,qtot) 0.218D-03 0.322D-03 0.389D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66622 DISTAN 0.0001299 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002572 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 1.0020 Expected 0.0723 Next 0.0566 All 1.0035 :INFO : Bounds 0.410D-01 0.200D+00 0.177D+01 0.410D-01 :DIRM : MEMORY 8/8 RESCALE 3.642 RED 1.002 PRED 0.072 NEXT 0.057 :INFO : DMIXM and Projections 0.410D-01 0.566D-01 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.102D-03 ANGLE= 85.0 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.492D-03 ANGLE= 93.2 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987215 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.094 0.000 0.000 122.094 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 0.000 122.094 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 122.094000000 partial forces ------- Ba122.scf0 -------- --------- :ITE003: 3. 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 = 0.17803E+00 :EFG001: EFG = -8.28347 *10**21 V / m**2 V20 TOT/SRF= -7.17370 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14174 0.00000 0.00000 4.14174 0.00000 0.00000 0.00000 4.14174 0.00000 0.00000 4.14174 0.00000 0.00000 0.00000 -8.28347 0.00000 0.00000 -8.28347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.06757 *10**21 V / m**2 V20 TOT/SRF= 0.92454 -0.02972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53378 0.00000 0.00000 -0.53378 0.00000 0.00000 0.00000 -0.53378 0.00000 0.00000 -0.53378 0.00000 0.00000 0.00000 1.06757 0.00000 0.00000 1.06757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.35438 *10**21 V / m**2 V20 TOT/SRF= -0.30690 -0.00710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17719 0.00000 0.00000 0.17719 0.00000 0.00000 0.00000 0.17719 0.00000 0.00000 0.17719 0.00000 0.00000 0.00000 -0.35438 0.00000 0.00000 -0.35438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 576.219 0.000 0.000 576.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117056E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117056E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035301E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855750E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855750E-03 :DEN : DENSITY INTEGRALS = -12241.300539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07966 -1.07966 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84204 -1.07966 -0.76237 v5,v5c,v5x -1.84204 -1.07966 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847499 -3.3847499 -3.3797473 -3.3797473 -3.3766783 :EIG00006: -3.3755966 -2.0033444 -2.0033157 -2.0033157 -2.0033058 :EIG00011: -2.0033058 -2.0032817 -2.0024495 -2.0023730 -2.0023226 :EIG00016: -2.0022256 -1.4608813 -0.4018243 -0.3578299 -0.3578299 :EIG00021: -0.3150668 -0.1766594 0.1965313 0.2982208 0.3116018 :EIG00026: 0.3116018 0.3519111 0.3780724 0.3780724 0.4541554 :EIG00031: 0.4581014 0.4971204 0.5174694 0.5174694 0.5410379 :EIG00036: 0.6199197 0.7191469 0.7257120 0.7257120 0.7897437 :EIG00041: 0.8522136 0.8795874 0.9022245 0.9596171 0.9596171 :EIG00046: 0.9783393 1.1287929 1.1331187 1.1331187 1.1676109 :EIG00051: 1.1895457 1.1951519 1.1959673 1.1959673 1.2329322 :EIG00056: 1.2329322 1.2870734 1.4078599 1.4078599 1.4771417 :EIG00061: 1.5350730 1.5642265 1.5783423 1.5904271 1.5904271 :EIG00066: 1.6492650 1.8969000 1.9007215 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303337 0.344894 2.00000000 :BAN00027: 27 0.318669 0.361819 2.00000000 :BAN00028: 28 0.334993 0.394234 2.00000000 :BAN00029: 29 0.367797 0.420173 2.00000000 :BAN00030: 30 0.402520 0.457343 2.00000000 :BAN00031: 31 0.411858 0.497215 2.00000000 :BAN00032: 32 0.425852 0.502798 2.00000000 :BAN00033: 33 0.449763 0.531443 1.94051008 :BAN00034: 34 0.462266 0.532191 1.86477693 :BAN00035: 35 0.479182 0.605979 0.12706902 :BAN00036: 36 0.486126 0.632952 0.06764397 :BAN00037: 37 0.561266 0.719147 0.00000000 :BAN00038: 38 0.568617 0.725712 0.00000000 :BAN00039: 39 0.688477 0.842960 0.00000000 :BAN00040: 40 0.754828 0.907315 0.00000000 :BAN00041: 41 0.839278 0.960762 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1988 0.3779 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.222690 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3082 0.0000 1.2803 1.2608 1.1808 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3152 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.934447 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803693 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5306 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3576 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5727 0.3161 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.353130 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429779414 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2210613675 = 26.1864214899 sum_i Sigma_oo(i)*n(i)/2= 81.9977117502 *n/2= 82.0113175556 :EORB -0.704154733584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325997698 Ry :2S 001: 2S -431.308782703 Ry :2PP001: 2P* -406.201417486 Ry :2P 001: 2P -378.143496524 Ry :3S 001: 3S -90.233167269 Ry :3PP001: 3P* -79.700313693 Ry :3P 001: 3P -74.276885337 Ry :3DD001: 3D* -55.807490353 Ry :3D 001: 3D -54.651483085 Ry :4S 001: 4S -16.878446061 Ry :4PP001: 4P* -13.050354937 Ry :4P 001: 4P -11.920199938 Ry :4DD001: 4D* -5.670462161 Ry :4D 001: 4D -5.478395926 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280549224 Ry :2S 002: 2S -59.205219138 Ry :2PP002: 2P* -50.907382255 Ry :2P 002: 2P -49.989963674 Ry :3S 002: 3S -5.873962606 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.157 0.000 0.000 -454.157 :1S 003: 1S -860.107193583 Ry :2S 003: 2S -108.239845078 Ry :2PP003: 2P* -96.596375794 Ry :2P 003: 2P -93.909094005 Ry :3S 003: 3S -12.997028769 Ry :3PP003: 3P* -9.086000481 Ry :3P 003: 3P -8.716959254 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901385 0.000000 485343.551470 485746.452855 :RTO002: 2 6.069498 0.000000 15302.946948 15309.016447 :RTO003: 3 40.995150 0.000000 36570.168268 36611.163418 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490459 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697535 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347993 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002955 :DIS : CHARGE DISTANCE ( 0.0006438 for atom 2 spin 1) 0.0003819 :BIG check (qbig,qrms,qtot) 0.215D-03 0.317D-03 0.382D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66613 DISTAN 0.0001296 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002561 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 0.9965 Expected 0.0566 Next 0.0240 All 0.9960 :INFO : Bounds 0.412D-01 0.200D+00 0.417D+01 0.412D-01 :DIRM : MEMORY 8/8 RESCALE 3.657 RED 0.996 PRED 0.057 NEXT 0.024 :INFO : DMIXM and Projections 0.412D-01 0.240D-01 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.102D-03 ANGLE= 89.0 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.492D-03 ANGLE= 95.1 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697894 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347511 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987207 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.062 0.000 0.000 122.062 partial forces TOTAL FORCE 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 0.000 122.062 partial forces TOTAL FORCE WITH 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 122.062000000 partial forces ------- Ba122.scf0 -------- --------- :ITE004: 4. 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 = 0.17802E+00 :EFG001: EFG = -8.28358 *10**21 V / m**2 V20 TOT/SRF= -7.17379 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14179 0.00000 0.00000 4.14179 0.00000 0.00000 0.00000 4.14179 0.00000 0.00000 4.14179 0.00000 0.00000 0.00000 -8.28358 0.00000 0.00000 -8.28358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.06611 *10**21 V / m**2 V20 TOT/SRF= 0.92328 -0.02972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53306 0.00000 0.00000 -0.53306 0.00000 0.00000 0.00000 -0.53306 0.00000 0.00000 -0.53306 0.00000 0.00000 0.00000 1.06611 0.00000 0.00000 1.06611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.35214 *10**21 V / m**2 V20 TOT/SRF= -0.30496 -0.00710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17607 0.00000 0.00000 0.17607 0.00000 0.00000 0.00000 0.17607 0.00000 0.00000 0.17607 0.00000 0.00000 0.00000 -0.35214 0.00000 0.00000 -0.35214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.993 0.000 0.000 575.993 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116133E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116133E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035076E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855909E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855909E-03 :DEN : DENSITY INTEGRALS = -12241.300296 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84203 -1.07965 -0.76238 v5,v5c,v5x -1.84203 -1.07965 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847547 -3.3847547 -3.3797521 -3.3797521 -3.3766851 :EIG00006: -3.3756034 -2.0033303 -2.0033023 -2.0033023 -2.0032923 :EIG00011: -2.0032923 -2.0032677 -2.0024356 -2.0023598 -2.0023086 :EIG00016: -2.0022124 -1.4608920 -0.4018319 -0.3578395 -0.3578395 :EIG00021: -0.3150668 -0.1766602 0.1965273 0.2982178 0.3115988 :EIG00026: 0.3115988 0.3519076 0.3780706 0.3780706 0.4541497 :EIG00031: 0.4580961 0.4971165 0.5174654 0.5174654 0.5410337 :EIG00036: 0.6199116 0.7191440 0.7257088 0.7257088 0.7897407 :EIG00041: 0.8522073 0.8795832 0.9022216 0.9596121 0.9596121 :EIG00046: 0.9783320 1.1287892 1.1331074 1.1331074 1.1675988 :EIG00051: 1.1895350 1.1951397 1.1959564 1.1959564 1.2329293 :EIG00056: 1.2329293 1.2870674 1.4078527 1.4078527 1.4771390 :EIG00061: 1.5350667 1.5642221 1.5783401 1.5904181 1.5904181 :EIG00066: 1.6492557 1.8968956 1.9007172 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303335 0.344892 2.00000000 :BAN00027: 27 0.318667 0.361817 2.00000000 :BAN00028: 28 0.334990 0.394230 2.00000000 :BAN00029: 29 0.367795 0.420169 2.00000000 :BAN00030: 30 0.402517 0.457337 2.00000000 :BAN00031: 31 0.411854 0.497212 2.00000000 :BAN00032: 32 0.425848 0.502794 2.00000000 :BAN00033: 33 0.449758 0.531439 1.94051031 :BAN00034: 34 0.462261 0.532188 1.86477997 :BAN00035: 35 0.479177 0.605973 0.12706885 :BAN00036: 36 0.486122 0.632948 0.06764088 :BAN00037: 37 0.561262 0.719144 0.00000000 :BAN00038: 38 0.568612 0.725709 0.00000000 :BAN00039: 39 0.688470 0.842955 0.00000000 :BAN00040: 40 0.754822 0.907307 0.00000000 :BAN00041: 41 0.839271 0.960756 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1988 0.3779 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.222708 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035697 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3082 0.0000 1.2803 1.2608 1.1808 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3152 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.933901 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803676 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5306 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5727 0.3161 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.353198 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429731281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2210613675 = 26.1864214899 sum_i Sigma_oo(i)*n(i)/2= 81.9977117502 *n/2= 82.0113175556 :EORB -0.704154733584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326025470 Ry :2S 001: 2S -431.308809061 Ry :2PP001: 2P* -406.201444122 Ry :2P 001: 2P -378.143523063 Ry :3S 001: 3S -90.233191092 Ry :3PP001: 3P* -79.700337648 Ry :3P 001: 3P -74.276909140 Ry :3DD001: 3D* -55.807514523 Ry :3D 001: 3D -54.651507206 Ry :4S 001: 4S -16.878465234 Ry :4PP001: 4P* -13.050373858 Ry :4P 001: 4P -11.920218555 Ry :4DD001: 4D* -5.670480029 Ry :4D 001: 4D -5.478413687 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280553663 Ry :2S 002: 2S -59.205224937 Ry :2PP002: 2P* -50.907387869 Ry :2P 002: 2P -49.989969305 Ry :3S 002: 3S -5.873968301 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.007 0.000 0.000 -454.007 :1S 003: 1S -860.107157214 Ry :2S 003: 2S -108.239815193 Ry :2PP003: 2P* -96.596344712 Ry :2P 003: 2P -93.909063081 Ry :3S 003: 3S -12.997014052 Ry :3PP003: 3P* -9.085985902 Ry :3P 003: 3P -8.716944956 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902159 0.000000 485343.552422 485746.454581 :RTO002: 2 6.069496 0.000000 15302.946976 15309.016472 :RTO003: 3 40.994977 0.000000 36570.167591 36611.162568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348113 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347511 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000229 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006694 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002754 :DIS : CHARGE DISTANCE ( 0.0006694 for atom 2 spin 1) 0.0003825 :BIG check (qbig,qrms,qtot) 0.223D-03 0.324D-03 0.382D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66601 DISTAN 0.0001294 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002586 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 1.0042 Expected 0.0240 Next 0.0226 All 1.0091 :INFO : Bounds 0.408D-01 0.200D+00 0.442D+01 0.408D-01 :DIRM : MEMORY 8/8 RESCALE 3.673 RED 1.004 PRED 0.024 NEXT 0.023 :INFO : DMIXM and Projections 0.408D-01 0.226D-01 :DIRP : |BROYD|= 0.883D-05 |PRATT|= 0.102D-03 ANGLE= 103.0 DEGREES :DIRB : |BROYD|= 0.177D-04 |PRATT|= 0.492D-03 ANGLE= 108.8 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347511 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025779 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987208 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.986 0.000 0.000 121.986 partial forces TOTAL FORCE 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 0.000 121.986 partial forces TOTAL FORCE WITH 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 121.986000000 partial forces ------- Ba122.scf0 -------- --------- :ITE005: 5. 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 = 0.17802E+00 :EFG001: EFG = -8.28343 *10**21 V / m**2 V20 TOT/SRF= -7.17366 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14171 0.00000 0.00000 4.14171 0.00000 0.00000 0.00000 4.14171 0.00000 0.00000 4.14171 0.00000 0.00000 0.00000 -8.28343 0.00000 0.00000 -8.28343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.06592 *10**21 V / m**2 V20 TOT/SRF= 0.92311 -0.02971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53296 0.00000 0.00000 -0.53296 0.00000 0.00000 0.00000 -0.53296 0.00000 0.00000 -0.53296 0.00000 0.00000 0.00000 1.06592 0.00000 0.00000 1.06592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.35197 *10**21 V / m**2 V20 TOT/SRF= -0.30482 -0.00710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17599 0.00000 0.00000 0.17599 0.00000 0.00000 0.00000 0.17599 0.00000 0.00000 0.17599 0.00000 0.00000 0.00000 -0.35197 0.00000 0.00000 -0.35197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.960 0.000 0.000 575.960 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116070E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116070E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035039E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855907E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855907E-03 :DEN : DENSITY INTEGRALS = -12241.300200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84203 -1.07965 -0.76238 v5,v5c,v5x -1.84203 -1.07965 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847549 -3.3847549 -3.3797523 -3.3797523 -3.3766856 :EIG00006: -3.3756039 -2.0033304 -2.0033025 -2.0033025 -2.0032925 :EIG00011: -2.0032925 -2.0032678 -2.0024357 -2.0023599 -2.0023088 :EIG00016: -2.0022125 -1.4608928 -0.4018325 -0.3578403 -0.3578403 :EIG00021: -0.3150668 -0.1766604 0.1965271 0.2982178 0.3115986 :EIG00026: 0.3115986 0.3519077 0.3780705 0.3780705 0.4541493 :EIG00031: 0.4580958 0.4971164 0.5174652 0.5174652 0.5410336 :EIG00036: 0.6199110 0.7191438 0.7257085 0.7257085 0.7897406 :EIG00041: 0.8522068 0.8795830 0.9022216 0.9596118 0.9596118 :EIG00046: 0.9783314 1.1287889 1.1331066 1.1331066 1.1675979 :EIG00051: 1.1895342 1.1951388 1.1959556 1.1959556 1.2329291 :EIG00056: 1.2329291 1.2870669 1.4078523 1.4078523 1.4771389 :EIG00061: 1.5350664 1.5642218 1.5783400 1.5904175 1.5904175 :EIG00066: 1.6492551 1.8968954 1.9007171 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303334 0.344892 2.00000000 :BAN00027: 27 0.318667 0.361817 2.00000000 :BAN00028: 28 0.334990 0.394230 2.00000000 :BAN00029: 29 0.367795 0.420169 2.00000000 :BAN00030: 30 0.402517 0.457337 2.00000000 :BAN00031: 31 0.411854 0.497211 2.00000000 :BAN00032: 32 0.425848 0.502793 2.00000000 :BAN00033: 33 0.449758 0.531439 1.94051003 :BAN00034: 34 0.462260 0.532187 1.86478064 :BAN00035: 35 0.479176 0.605973 0.12706882 :BAN00036: 36 0.486122 0.632947 0.06764050 :BAN00037: 37 0.561261 0.719144 0.00000000 :BAN00038: 38 0.568612 0.725708 0.00000000 :BAN00039: 39 0.688469 0.842954 0.00000000 :BAN00040: 40 0.754822 0.907306 0.00000000 :BAN00041: 41 0.839271 0.960756 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1988 0.3779 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.222719 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035697 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3082 0.0000 1.2803 1.2608 1.1808 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3152 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.933786 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803676 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5306 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5727 0.3161 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.353205 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429747988 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2210613675 = 26.1864214899 sum_i Sigma_oo(i)*n(i)/2= 81.9977117502 *n/2= 82.0113175556 :EORB -0.704154733584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326027123 Ry :2S 001: 2S -431.308810638 Ry :2PP001: 2P* -406.201445712 Ry :2P 001: 2P -378.143524648 Ry :3S 001: 3S -90.233192583 Ry :3PP001: 3P* -79.700339143 Ry :3P 001: 3P -74.276910630 Ry :3DD001: 3D* -55.807516024 Ry :3D 001: 3D -54.651508705 Ry :4S 001: 4S -16.878466564 Ry :4PP001: 4P* -13.050375177 Ry :4P 001: 4P -11.920219861 Ry :4DD001: 4D* -5.670481297 Ry :4D 001: 4D -5.478414951 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280554370 Ry :2S 002: 2S -59.205225599 Ry :2PP002: 2P* -50.907388541 Ry :2P 002: 2P -49.989969975 Ry :3S 002: 3S -5.873968654 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.987 0.000 0.000 -453.987 :1S 003: 1S -860.107156869 Ry :2S 003: 2S -108.239815055 Ry :2PP003: 2P* -96.596344538 Ry :2P 003: 2P -93.909062912 Ry :3S 003: 3S -12.997014198 Ry :3PP003: 3P* -9.085986046 Ry :3P 003: 3P -8.716945102 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902219 0.000000 485343.552460 485746.454679 :RTO002: 2 6.069494 0.000000 15302.946987 15309.016481 :RTO003: 3 40.994976 0.000000 36570.167568 36611.162544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490449 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347511 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025779 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000223 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006717 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002750 :DIS : CHARGE DISTANCE ( 0.0006717 for atom 2 spin 1) 0.0003831 :BIG check (qbig,qrms,qtot) 0.224D-03 0.325D-03 0.383D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66601 DISTAN 0.0001296 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002589 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 1.0013 Expected 0.0226 Next 0.0149 All 1.0013 :INFO : Bounds 0.407D-01 0.200D+00 0.673D+01 0.407D-01 :DIRM : MEMORY 8/8 RESCALE 3.688 RED 1.001 PRED 0.023 NEXT 0.015 :INFO : DMIXM and Projections 0.407D-01 0.149D-01 :DIRP : |BROYD|= 0.724D-04 |PRATT|= 0.102D-03 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.492D-03 ANGLE= 109.9 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555628 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347514 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987208 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.973 0.000 0.000 121.973 partial forces TOTAL FORCE 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 0.000 121.973 partial forces TOTAL FORCE WITH 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 121.973000000 partial forces ------- Ba122.scf0 -------- --------- :ITE006: 6. 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 = 0.17802E+00 :EFG001: EFG = -8.28189 *10**21 V / m**2 V20 TOT/SRF= -7.17233 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14094 0.00000 0.00000 4.14094 0.00000 0.00000 0.00000 4.14094 0.00000 0.00000 4.14094 0.00000 0.00000 0.00000 -8.28189 0.00000 0.00000 -8.28189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.06435 *10**21 V / m**2 V20 TOT/SRF= 0.92175 -0.02971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53218 0.00000 0.00000 -0.53218 0.00000 0.00000 0.00000 -0.53218 0.00000 0.00000 -0.53218 0.00000 0.00000 0.00000 1.06435 0.00000 0.00000 1.06435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.35081 *10**21 V / m**2 V20 TOT/SRF= -0.30381 -0.00710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17540 0.00000 0.00000 0.17540 0.00000 0.00000 0.00000 0.17540 0.00000 0.00000 0.17540 0.00000 0.00000 0.00000 -0.35081 0.00000 0.00000 -0.35081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.680 0.000 0.000 575.680 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115632E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115632E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855857E-03 :DEN : DENSITY INTEGRALS = -12241.299287 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84203 -1.07965 -0.76238 v5,v5c,v5x -1.84203 -1.07965 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847556 -3.3847556 -3.3797530 -3.3797530 -3.3766902 :EIG00006: -3.3756086 -2.0033354 -2.0033077 -2.0033077 -2.0032977 :EIG00011: -2.0032977 -2.0032728 -2.0024407 -2.0023652 -2.0023138 :EIG00016: -2.0022178 -1.4608983 -0.4018366 -0.3578451 -0.3578451 :EIG00021: -0.3150671 -0.1766617 0.1965253 0.2982180 0.3115974 :EIG00026: 0.3115974 0.3519088 0.3780697 0.3780697 0.4541461 :EIG00031: 0.4580931 0.4971168 0.5174637 0.5174637 0.5410340 :EIG00036: 0.6199070 0.7191419 0.7257057 0.7257057 0.7897394 :EIG00041: 0.8522035 0.8795813 0.9022217 0.9596100 0.9596100 :EIG00046: 0.9783275 1.1287870 1.1331009 1.1331009 1.1675919 :EIG00051: 1.1895295 1.1951325 1.1959506 1.1959506 1.2329277 :EIG00056: 1.2329277 1.2870635 1.4078496 1.4078496 1.4771381 :EIG00061: 1.5350642 1.5642196 1.5783398 1.5904136 1.5904136 :EIG00066: 1.6492511 1.8968942 1.9007163 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303333 0.344891 2.00000000 :BAN00027: 27 0.318666 0.361816 2.00000000 :BAN00028: 28 0.334990 0.394229 2.00000000 :BAN00029: 29 0.367794 0.420169 2.00000000 :BAN00030: 30 0.402516 0.457334 2.00000000 :BAN00031: 31 0.411853 0.497212 2.00000000 :BAN00032: 32 0.425846 0.502791 2.00000000 :BAN00033: 33 0.449757 0.531438 1.94050717 :BAN00034: 34 0.462258 0.532186 1.86478758 :BAN00035: 35 0.479174 0.605970 0.12706836 :BAN00036: 36 0.486121 0.632945 0.06763689 :BAN00037: 37 0.561260 0.719142 0.00000000 :BAN00038: 38 0.568611 0.725706 0.00000000 :BAN00039: 39 0.688465 0.842952 0.00000000 :BAN00040: 40 0.754819 0.907303 0.00000000 :BAN00041: 41 0.839267 0.960753 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1988 0.3779 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.222820 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3082 0.0000 1.2803 1.2607 1.1808 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3152 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.932572 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803679 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5306 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5727 0.3161 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.353276 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429940567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2210613675 = 26.1864214899 sum_i Sigma_oo(i)*n(i)/2= 81.9977117502 *n/2= 82.0113175556 :EORB -0.704154733584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326036379 Ry :2S 001: 2S -431.308819546 Ry :2PP001: 2P* -406.201454668 Ry :2P 001: 2P -378.143533586 Ry :3S 001: 3S -90.233201357 Ry :3PP001: 3P* -79.700347925 Ry :3P 001: 3P -74.276919405 Ry :3DD001: 3D* -55.807524799 Ry :3D 001: 3D -54.651517478 Ry :4S 001: 4S -16.878474969 Ry :4PP001: 4P* -13.050383533 Ry :4P 001: 4P -11.920228166 Ry :4DD001: 4D* -5.670489415 Ry :4D 001: 4D -5.478423044 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280560014 Ry :2S 002: 2S -59.205230591 Ry :2PP002: 2P* -50.907393661 Ry :2P 002: 2P -49.989975084 Ry :3S 002: 3S -5.873970881 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.823 0.000 0.000 -453.823 :1S 003: 1S -860.107162707 Ry :2S 003: 2S -108.239821398 Ry :2PP003: 2P* -96.596350816 Ry :2P 003: 2P -93.909069197 Ry :3S 003: 3S -12.997019665 Ry :3PP003: 3P* -9.085991454 Ry :3P 003: 3P -8.716950468 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902618 0.000000 485343.552583 485746.455201 :RTO002: 2 6.069472 0.000000 15302.947084 15309.016556 :RTO003: 3 40.995016 0.000000 36570.167486 36611.162502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555628 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347514 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002761 :DIS : CHARGE DISTANCE ( 0.0006886 for atom 2 spin 1) 0.0003900 :BIG check (qbig,qrms,qtot) 0.230D-03 0.332D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66605 DISTAN 0.0001314 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002620 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 1.0131 Expected 0.0149 Next 0.0140 All 1.0121 :INFO : Bounds 0.403D-01 0.200D+00 0.714D+01 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 3.703 RED 1.013 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.403D-01 0.140D-01 :DIRP : |BROYD|= 0.876D-05 |PRATT|= 0.103D-03 ANGLE= 117.8 DEGREES :DIRB : |BROYD|= 0.163D-04 |PRATT|= 0.492D-03 ANGLE= 132.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555633 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347517 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987206 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.857 0.000 0.000 121.857 partial forces TOTAL FORCE 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 0.000 121.857 partial forces TOTAL FORCE WITH 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 121.857000000 partial forces ------- Ba122.scf0 -------- --------- :ITE007: 7. 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 = 0.17802E+00 :EFG001: EFG = -8.28183 *10**21 V / m**2 V20 TOT/SRF= -7.17228 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14092 0.00000 0.00000 4.14092 0.00000 0.00000 0.00000 4.14092 0.00000 0.00000 4.14092 0.00000 0.00000 0.00000 -8.28183 0.00000 0.00000 -8.28183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.06429 *10**21 V / m**2 V20 TOT/SRF= 0.92170 -0.02971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53214 0.00000 0.00000 -0.53214 0.00000 0.00000 0.00000 -0.53214 0.00000 0.00000 -0.53214 0.00000 0.00000 0.00000 1.06429 0.00000 0.00000 1.06429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29695E+00 :EFG003: EFG = -0.35066 *10**21 V / m**2 V20 TOT/SRF= -0.30368 -0.00710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17533 0.00000 0.00000 0.17533 0.00000 0.00000 0.00000 0.17533 0.00000 0.00000 0.17533 0.00000 0.00000 0.00000 -0.35066 0.00000 0.00000 -0.35066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.667 0.000 0.000 575.667 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115573E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034656E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034656E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855867E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855867E-03 :DEN : DENSITY INTEGRALS = -12241.299221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74005 v5,v5c,v5x -1.51981 -0.77976 -0.74005 :VZERY:v0,v0c,v0x -1.84203 -1.07965 -0.76238 v5,v5c,v5x -1.84203 -1.07965 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847556 -3.3847556 -3.3797531 -3.3797531 -3.3766910 :EIG00006: -3.3756093 -2.0033361 -2.0033084 -2.0033084 -2.0032984 :EIG00011: -2.0032984 -2.0032735 -2.0024414 -2.0023659 -2.0023145 :EIG00016: -2.0022185 -1.4608985 -0.4018368 -0.3578452 -0.3578452 :EIG00021: -0.3150673 -0.1766620 0.1965250 0.2982180 0.3115971 :EIG00026: 0.3115971 0.3519089 0.3780694 0.3780694 0.4541456 :EIG00031: 0.4580925 0.4971169 0.5174633 0.5174633 0.5410340 :EIG00036: 0.6199067 0.7191416 0.7257053 0.7257053 0.7897391 :EIG00041: 0.8522032 0.8795810 0.9022216 0.9596099 0.9596099 :EIG00046: 0.9783274 1.1287867 1.1331007 1.1331007 1.1675917 :EIG00051: 1.1895293 1.1951322 1.1959504 1.1959504 1.2329274 :EIG00056: 1.2329274 1.2870631 1.4078495 1.4078495 1.4771379 :EIG00061: 1.5350640 1.5642194 1.5783396 1.5904133 1.5904133 :EIG00066: 1.6492509 1.8968939 1.9007162 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303333 0.344890 2.00000000 :BAN00027: 27 0.318665 0.361816 2.00000000 :BAN00028: 28 0.334990 0.394229 2.00000000 :BAN00029: 29 0.367794 0.420169 2.00000000 :BAN00030: 30 0.402516 0.457334 2.00000000 :BAN00031: 31 0.411853 0.497212 2.00000000 :BAN00032: 32 0.425845 0.502791 2.00000000 :BAN00033: 33 0.449757 0.531437 1.94050695 :BAN00034: 34 0.462258 0.532186 1.86478872 :BAN00035: 35 0.479174 0.605969 0.12706813 :BAN00036: 36 0.486120 0.632944 0.06763621 :BAN00037: 37 0.561260 0.719142 0.00000000 :BAN00038: 38 0.568611 0.725705 0.00000000 :BAN00039: 39 0.688465 0.842952 0.00000000 :BAN00040: 40 0.754818 0.907302 0.00000000 :BAN00041: 41 0.839267 0.960753 0.00000000 Energy to separate low and high energystates: 0.12967 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3111 0.1988 0.3779 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.222824 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3082 0.0000 1.2803 1.2607 1.1808 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3152 6.0999 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.932352 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803680 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5306 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5727 0.3161 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.353286 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.429966534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2210613675 = 26.1864214899 sum_i Sigma_oo(i)*n(i)/2= 81.9977117502 *n/2= 82.0113175556 :EORB -0.704154733584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326036394 Ry :2S 001: 2S -431.308819586 Ry :2PP001: 2P* -406.201454700 Ry :2P 001: 2P -378.143533621 Ry :3S 001: 3S -90.233201487 Ry :3PP001: 3P* -79.700348051 Ry :3P 001: 3P -74.276919535 Ry :3DD001: 3D* -55.807524916 Ry :3D 001: 3D -54.651517596 Ry :4S 001: 4S -16.878475192 Ry :4PP001: 4P* -13.050383757 Ry :4P 001: 4P -11.920228391 Ry :4DD001: 4D* -5.670489640 Ry :4D 001: 4D -5.478423270 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280560237 Ry :2S 002: 2S -59.205230931 Ry :2PP002: 2P* -50.907393988 Ry :2P 002: 2P -49.989975411 Ry :3S 002: 3S -5.873971196 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.814 0.000 0.000 -453.814 :1S 003: 1S -860.107163387 Ry :2S 003: 2S -108.239822128 Ry :2PP003: 2P* -96.596351537 Ry :2P 003: 2P -93.909069919 Ry :3S 003: 3S -12.997020397 Ry :3PP003: 3P* -9.085992182 Ry :3P 003: 3P -8.716951194 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902624 0.000000 485343.552566 485746.455190 :RTO002: 2 6.069470 0.000000 15302.947088 15309.016558 :RTO003: 3 40.995025 0.000000 36570.167473 36611.162497 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555633 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347517 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006903 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002770 :DIS : CHARGE DISTANCE ( 0.0006903 for atom 2 spin 1) 0.0003911 :BIG check (qbig,qrms,qtot) 0.230D-03 0.333D-03 0.391D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66605 DISTAN 0.0001317 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002625 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 1.0022 Expected 0.0140 Next 0.0093 All 1.0019 :INFO : Bounds 0.402D-01 0.200D+00 0.107D+02 0.402D-01 :DIRM : MEMORY 8/8 RESCALE 3.719 RED 1.002 PRED 0.014 NEXT 0.009 :INFO : DMIXM and Projections 0.402D-01 0.931D-02 :DIRP : |BROYD|= 0.713D-04 |PRATT|= 0.103D-03 ANGLE= 122.6 DEGREES :DIRB : |BROYD|= 0.150D-03 |PRATT|= 0.492D-03 ANGLE= 135.2 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697846 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347539 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987206 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.853 0.000 0.000 121.853 partial forces TOTAL FORCE 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 0.000 121.853 partial forces TOTAL FORCE WITH 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 121.853000000 partial forces ------- Ba122.scf0 -------- --------- :ITE008: 8. 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 = 0.17802E+00 :EFG001: EFG = -8.28186 *10**21 V / m**2 V20 TOT/SRF= -7.17230 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14093 0.00000 0.00000 4.14093 0.00000 0.00000 0.00000 4.14093 0.00000 0.00000 4.14093 0.00000 0.00000 0.00000 -8.28186 0.00000 0.00000 -8.28186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.06440 *10**21 V / m**2 V20 TOT/SRF= 0.92179 -0.02970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53220 0.00000 0.00000 -0.53220 0.00000 0.00000 0.00000 -0.53220 0.00000 0.00000 -0.53220 0.00000 0.00000 0.00000 1.06440 0.00000 0.00000 1.06440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.34954 *10**21 V / m**2 V20 TOT/SRF= -0.30271 -0.00710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17477 0.00000 0.00000 0.17477 0.00000 0.00000 0.00000 0.17477 0.00000 0.00000 0.17477 0.00000 0.00000 0.00000 -0.34954 0.00000 0.00000 -0.34954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.653 0.000 0.000 575.653 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115120E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115120E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034251E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856015E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856015E-03 :DEN : DENSITY INTEGRALS = -12241.298907 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74006 v5,v5c,v5x -1.51981 -0.77976 -0.74006 :VZERY:v0,v0c,v0x -1.84203 -1.07965 -0.76238 v5,v5c,v5x -1.84203 -1.07965 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847561 -3.3847561 -3.3797536 -3.3797536 -3.3766981 :EIG00006: -3.3756164 -2.0033416 -2.0033141 -2.0033141 -2.0033041 :EIG00011: -2.0033041 -2.0032790 -2.0024470 -2.0023716 -2.0023201 :EIG00016: -2.0022242 -1.4608976 -0.4018369 -0.3578444 -0.3578444 :EIG00021: -0.3150700 -0.1766647 0.1965229 0.2982175 0.3115937 :EIG00026: 0.3115937 0.3519091 0.3780664 0.3780664 0.4541412 :EIG00031: 0.4580875 0.4971173 0.5174602 0.5174602 0.5410343 :EIG00036: 0.6199054 0.7191395 0.7257020 0.7257020 0.7897371 :EIG00041: 0.8522019 0.8795784 0.9022206 0.9596098 0.9596098 :EIG00046: 0.9783277 1.1287837 1.1331010 1.1331010 1.1675922 :EIG00051: 1.1895294 1.1951324 1.1959508 1.1959508 1.2329257 :EIG00056: 1.2329257 1.2870609 1.4078492 1.4078492 1.4771361 :EIG00061: 1.5350632 1.5642177 1.5783380 1.5904125 1.5904125 :EIG00066: 1.6492499 1.8968916 1.9007149 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303329 0.344888 2.00000000 :BAN00027: 27 0.318663 0.361814 2.00000000 :BAN00028: 28 0.334987 0.394226 2.00000000 :BAN00029: 29 0.367791 0.420168 2.00000000 :BAN00030: 30 0.402514 0.457329 2.00000000 :BAN00031: 31 0.411851 0.497212 2.00000000 :BAN00032: 32 0.425843 0.502789 2.00000000 :BAN00033: 33 0.449755 0.531434 1.94050590 :BAN00034: 34 0.462254 0.532183 1.86479925 :BAN00035: 35 0.479170 0.605967 0.12706552 :BAN00036: 36 0.486118 0.632942 0.06762933 :BAN00037: 37 0.561258 0.719139 0.00000000 :BAN00038: 38 0.568609 0.725702 0.00000000 :BAN00039: 39 0.688464 0.842950 0.00000000 :BAN00040: 40 0.754818 0.907301 0.00000000 :BAN00041: 41 0.839266 0.960752 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3779 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.222818 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035697 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3082 0.0000 1.2803 1.2607 1.1807 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3152 6.1000 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.930209 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803686 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5306 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5727 0.3161 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.353360 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.430174649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2210613675 = 26.1864214899 sum_i Sigma_oo(i)*n(i)/2= 81.9977117502 *n/2= 82.0113175556 :EORB -0.704154733584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326031850 Ry :2S 001: 2S -431.308815478 Ry :2PP001: 2P* -406.201450485 Ry :2P 001: 2P -378.143529442 Ry :3S 001: 3S -90.233198476 Ry :3PP001: 3P* -79.700344986 Ry :3P 001: 3P -74.276916527 Ry :3DD001: 3D* -55.807521749 Ry :3D 001: 3D -54.651514449 Ry :4S 001: 4S -16.878473466 Ry :4PP001: 4P* -13.050382068 Ry :4P 001: 4P -11.920226757 Ry :4DD001: 4D* -5.670488097 Ry :4D 001: 4D -5.478421744 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280560360 Ry :2S 002: 2S -59.205232731 Ry :2PP002: 2P* -50.907395569 Ry :2P 002: 2P -49.989977012 Ry :3S 002: 3S -5.873973982 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.801 0.000 0.000 -453.801 :1S 003: 1S -860.107168367 Ry :2S 003: 2S -108.239827412 Ry :2PP003: 2P* -96.596356758 Ry :2P 003: 2P -93.909075148 Ry :3S 003: 3S -12.997026141 Ry :3PP003: 3P* -9.085997907 Ry :3P 003: 3P -8.716956916 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902494 0.000000 485343.552302 485746.454796 :RTO002: 2 6.069467 0.000000 15302.947081 15309.016548 :RTO003: 3 40.995104 0.000000 36570.167362 36611.162466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348115 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697846 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347539 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007020 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002854 :DIS : CHARGE DISTANCE ( 0.0007020 for atom 2 spin 1) 0.0004005 :BIG check (qbig,qrms,qtot) 0.234D-03 0.339D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66608 DISTAN 0.0001346 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002673 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 1.0199 Expected 0.0093 Next 0.0101 All 1.0182 :INFO : Bounds 0.395D-01 0.200D+00 0.989D+01 0.395D-01 :DIRM : MEMORY 8/8 RESCALE 3.736 RED 1.020 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.395D-01 0.101D-01 :DIRP : |BROYD|= 0.640D-05 |PRATT|= 0.104D-03 ANGLE= 83.1 DEGREES :DIRB : |BROYD|= 0.242D-04 |PRATT|= 0.493D-03 ANGLE= 98.2 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2555653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697845 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347534 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987207 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.852 0.000 0.000 121.852 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 0.000 121.852 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 121.852000000 partial forces ------- Ba122.scf0 -------- --------- :ITE009: 9. 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 = 0.17802E+00 :EFG001: EFG = -8.28169 *10**21 V / m**2 V20 TOT/SRF= -7.17216 -0.04176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14085 0.00000 0.00000 4.14085 0.00000 0.00000 0.00000 4.14085 0.00000 0.00000 4.14085 0.00000 0.00000 0.00000 -8.28169 0.00000 0.00000 -8.28169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51049E+00 :EFG002: EFG = 1.06460 *10**21 V / m**2 V20 TOT/SRF= 0.92197 -0.02970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53230 0.00000 0.00000 -0.53230 0.00000 0.00000 0.00000 -0.53230 0.00000 0.00000 -0.53230 0.00000 0.00000 0.00000 1.06460 0.00000 0.00000 1.06460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29694E+00 :EFG003: EFG = -0.34949 *10**21 V / m**2 V20 TOT/SRF= -0.30267 -0.00710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17475 0.00000 0.00000 0.17475 0.00000 0.00000 0.00000 0.17475 0.00000 0.00000 0.17475 0.00000 0.00000 0.00000 -0.34949 0.00000 0.00000 -0.34949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 575.661 0.000 0.000 575.661 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115131E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4034256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856016E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856016E-03 :DEN : DENSITY INTEGRALS = -12241.298965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77976 -0.77976 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07965 -1.07965 :VZERO:v0,v0c,v0x -1.51981 -0.77976 -0.74006 v5,v5c,v5x -1.51981 -0.77976 -0.74006 :VZERY:v0,v0c,v0x -1.84203 -1.07965 -0.76238 v5,v5c,v5x -1.84203 -1.07965 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847557 -3.3847557 -3.3797531 -3.3797531 -3.3766988 :EIG00006: -3.3756171 -2.0033411 -2.0033136 -2.0033136 -2.0033036 :EIG00011: -2.0033036 -2.0032785 -2.0024464 -2.0023712 -2.0023195 :EIG00016: -2.0022237 -1.4608973 -0.4018367 -0.3578440 -0.3578440 :EIG00021: -0.3150700 -0.1766645 0.1965230 0.2982177 0.3115935 :EIG00026: 0.3115935 0.3519094 0.3780663 0.3780663 0.4541410 :EIG00031: 0.4580871 0.4971177 0.5174601 0.5174601 0.5410348 :EIG00036: 0.6199058 0.7191397 0.7257021 0.7257021 0.7897371 :EIG00041: 0.8522021 0.8795783 0.9022206 0.9596099 0.9596099 :EIG00046: 0.9783281 1.1287837 1.1331013 1.1331013 1.1675925 :EIG00051: 1.1895296 1.1951327 1.1959511 1.1959511 1.2329259 :EIG00056: 1.2329259 1.2870611 1.4078493 1.4078493 1.4771361 :EIG00061: 1.5350634 1.5642177 1.5783381 1.5904126 1.5904126 :EIG00066: 1.6492501 1.8968916 1.9007149 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303329 0.344888 2.00000000 :BAN00027: 27 0.318663 0.361815 2.00000000 :BAN00028: 28 0.334987 0.394226 2.00000000 :BAN00029: 29 0.367791 0.420168 2.00000000 :BAN00030: 30 0.402514 0.457329 2.00000000 :BAN00031: 31 0.411851 0.497213 2.00000000 :BAN00032: 32 0.425843 0.502789 2.00000000 :BAN00033: 33 0.449755 0.531434 1.94050609 :BAN00034: 34 0.462254 0.532183 1.86480059 :BAN00035: 35 0.479170 0.605967 0.12706508 :BAN00036: 36 0.486118 0.632942 0.06762824 :BAN00037: 37 0.561258 0.719140 0.00000000 :BAN00038: 38 0.568609 0.725702 0.00000000 :BAN00039: 39 0.688464 0.842951 0.00000000 :BAN00040: 40 0.754818 0.907302 0.00000000 :BAN00041: 41 0.839266 0.960753 0.00000000 Energy to separate low and high energystates: 0.12966 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00828 :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 = 0.60065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3752 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3779 0.0239 0.4474 :VZZ001: EFG INSIDE SPHERE 1 = -8.222797 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035705 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3082 0.0000 1.2804 1.2607 1.1807 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3693 0.3152 6.1000 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 0.929865 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803685 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0167 0.0102 0.5306 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1060 -0.2322 0.0177 -0.3577 9.9596 -2.0028 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0781 0.3128 1.5727 0.3161 0.0571 0.4210 0.0098 0.4403 :VZZ003: EFG INSIDE SPHERE 3 = -0.353374 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000010 :SUM : SUM OF EIGENVALUES = -77.430152528 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2210613675 = 26.1864214899 sum_i Sigma_oo(i)*n(i)/2= 81.9977117502 *n/2= 82.0113175556 :EORB -0.704154733584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326031591 Ry :2S 001: 2S -431.308815205 Ry :2PP001: 2P* -406.201450216 Ry :2P 001: 2P -378.143529171 Ry :3S 001: 3S -90.233198176 Ry :3PP001: 3P* -79.700344688 Ry :3P 001: 3P -74.276916227 Ry :3DD001: 3D* -55.807521453 Ry :3D 001: 3D -54.651514153 Ry :4S 001: 4S -16.878473159 Ry :4PP001: 4P* -13.050381762 Ry :4P 001: 4P -11.920226452 Ry :4DD001: 4D* -5.670487794 Ry :4D 001: 4D -5.478421440 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280559895 Ry :2S 002: 2S -59.205232257 Ry :2PP002: 2P* -50.907395090 Ry :2P 002: 2P -49.989976534 Ry :3S 002: 3S -5.873973890 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 453.806 0.000 0.000 -453.806 :1S 003: 1S -860.107167708 Ry :2S 003: 2S -108.239826794 Ry :2PP003: 2P* -96.596356134 Ry :2P 003: 2P -93.909074525 Ry :3S 003: 3S -12.997025618 Ry :3PP003: 3P* -9.085997386 Ry :3P 003: 3P -8.716956397 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902486 0.000000 485343.552305 485746.454792 :RTO002: 2 6.069472 0.000000 15302.947073 15309.016545 :RTO003: 3 40.995100 0.000000 36570.167362 36611.162461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2490267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348196 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99418 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2555653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697845 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347534 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8025718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007027 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002846 :DIS : CHARGE DISTANCE ( 0.0007027 for atom 2 spin 1) 0.0004004 :BIG check (qbig,qrms,qtot) 0.234D-03 0.339D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66609 DISTAN 0.0001346 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002680 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 1.0012 Expected 0.0101 Next 0.3829 All 1.0025 :INFO : Bounds 0.394D-01 0.200D+00 0.261D+00 0.394D-01 :DIRM : MEMORY 8/8 RESCALE 4.156 RED 1.001 PRED 0.010 NEXT 0.383 :INFO : DMIXM and Projections 0.394D-01 0.383D+00 :DIRP : |BROYD|= 0.339D-02 |PRATT|= 0.116D-03 ANGLE= 56.5 DEGREES :DIRB : |BROYD|= 0.646D-02 |PRATT|= 0.495D-03 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697595 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346600 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987199 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.855 0.000 0.000 121.855 partial forces TOTAL FORCE 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 0.000 121.855 partial forces TOTAL FORCE WITH 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 121.855000000 partial forces ------- Ba122.scf0 -------- --------- :ITE010: 10. 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 = 0.17804E+00 :EFG001: EFG = -8.29359 *10**21 V / m**2 V20 TOT/SRF= -7.18246 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14679 0.00000 0.00000 4.14679 0.00000 0.00000 0.00000 4.14679 0.00000 0.00000 4.14679 0.00000 0.00000 0.00000 -8.29359 0.00000 0.00000 -8.29359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51048E+00 :EFG002: EFG = 1.06096 *10**21 V / m**2 V20 TOT/SRF= 0.91882 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53048 0.00000 0.00000 -0.53048 0.00000 0.00000 0.00000 -0.53048 0.00000 0.00000 -0.53048 0.00000 0.00000 0.00000 1.06096 0.00000 0.00000 1.06096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29707E+00 :EFG003: EFG = -0.40118 *10**21 V / m**2 V20 TOT/SRF= -0.34743 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20059 0.00000 0.00000 0.20059 0.00000 0.00000 0.00000 0.20059 0.00000 0.00000 0.20059 0.00000 0.00000 0.00000 -0.40118 0.00000 0.00000 -0.40118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.371 0.000 0.000 578.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3134855E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3134855E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051769E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051769E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850605E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850605E-03 :DEN : DENSITY INTEGRALS = -12241.314392 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77982 -0.77982 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07973 -1.07973 :VZERO:v0,v0c,v0x -1.51981 -0.77982 -0.74000 v5,v5c,v5x -1.51981 -0.77982 -0.74000 :VZERY:v0,v0c,v0x -1.84205 -1.07973 -0.76232 v5,v5c,v5x -1.84205 -1.07973 -0.76232 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847749 -3.3847749 -3.3797721 -3.3797721 -3.3763986 :EIG00006: -3.3753167 -2.0031477 -2.0031133 -2.0031133 -2.0031033 :EIG00011: -2.0031033 -2.0030851 -2.0022525 -2.0021685 -2.0021256 :EIG00016: -2.0020211 -1.4608675 -0.4017872 -0.3578202 -0.3578202 :EIG00021: -0.3149836 -0.1765698 0.1966074 0.2982067 0.3117145 :EIG00026: 0.3117145 0.3518527 0.3781689 0.3781689 0.4543233 :EIG00031: 0.4582901 0.4970544 0.5175740 0.5175740 0.5409736 :EIG00036: 0.6199968 0.7192202 0.7258365 0.7258365 0.7898173 :EIG00041: 0.8522828 0.8796867 0.9022417 0.9596322 0.9596322 :EIG00046: 0.9783596 1.1289101 1.1331514 1.1331514 1.1676401 :EIG00051: 1.1895760 1.1951928 1.1959882 1.1959882 1.2329918 :EIG00056: 1.2329918 1.2871716 1.4078850 1.4078850 1.4772027 :EIG00061: 1.5351106 1.5642967 1.5783855 1.5904816 1.5904816 :EIG00066: 1.6493230 1.8969860 1.9007630 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303449 0.344980 2.00000000 :BAN00027: 27 0.318753 0.361864 2.00000000 :BAN00028: 28 0.335058 0.394309 2.00000000 :BAN00029: 29 0.367876 0.420180 2.00000000 :BAN00030: 30 0.402568 0.457519 2.00000000 :BAN00031: 31 0.411924 0.497149 2.00000000 :BAN00032: 32 0.425938 0.502860 2.00000000 :BAN00033: 33 0.449823 0.531543 1.94058896 :BAN00034: 34 0.462405 0.532292 1.86430163 :BAN00035: 35 0.479316 0.606071 0.12717079 :BAN00036: 36 0.486188 0.633037 0.06793862 :BAN00037: 37 0.561316 0.719220 0.00000000 :BAN00038: 38 0.568655 0.725836 0.00000000 :BAN00039: 39 0.688546 0.843031 0.00000000 :BAN00040: 40 0.754874 0.907374 0.00000000 :BAN00041: 41 0.839331 0.960806 0.00000000 Energy to separate low and high energystates: 0.12972 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072276 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2481 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3112 0.1989 0.3781 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222307 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035699 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3928 6.4329 6.1762 0.0268 2.1247 4.3083 0.0000 1.2796 1.2619 1.1814 2.4533 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2717 6.0636 -3.3409 0.0763 -0.2542 0.0063 -0.4706 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3693 0.3153 6.0999 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.032174 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803456 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0167 0.0102 0.5305 1.0597 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2321 0.0177 -0.3575 9.9596 -2.0026 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3128 1.5725 0.3162 0.0571 0.4210 0.0098 0.4404 :VZZ003: EFG INSIDE SPHERE 3 = -0.349610 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -77.422645198 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2210613675 = 26.1864214899 sum_i Sigma_oo(i)*n(i)/2= 81.9977117502 *n/2= 82.0113175556 :EORB -0.704154733584 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326083261 Ry :2S 001: 2S -431.308855877 Ry :2PP001: 2P* -406.201493872 Ry :2P 001: 2P -378.143571833 Ry :3S 001: 3S -90.233205317 Ry :3PP001: 3P* -79.700353433 Ry :3P 001: 3P -74.276923268 Ry :3DD001: 3D* -55.807533473 Ry :3D 001: 3D -54.651525568 Ry :4S 001: 4S -16.878443610 Ry :4PP001: 4P* -13.050351500 Ry :4P 001: 4P -11.920194977 Ry :4DD001: 4D* -5.670455158 Ry :4D 001: 4D -5.478388513 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280548589 Ry :2S 002: 2S -59.205163683 Ry :2PP002: 2P* -50.907333781 Ry :2P 002: 2P -49.989914581 Ry :3S 002: 3S -5.873882104 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.561 0.000 0.000 -455.561 :1S 003: 1S -860.107019614 Ry :2S 003: 2S -108.239656605 Ry :2PP003: 2P* -96.596190117 Ry :2P 003: 2P -93.908907985 Ry :3S 003: 3S -12.996823003 Ry :3PP003: 3P* -9.085795553 Ry :3P 003: 3P -8.716754496 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902638 0.000000 485343.559490 485746.462128 :RTO002: 2 6.069783 0.000000 15302.946797 15309.016580 :RTO003: 3 40.992418 0.000000 36570.172650 36611.165068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2493646 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0348130 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697595 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346600 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002022 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003339 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001242 :DIS : CHARGE DISTANCE ( 0.0003339 for atom 2 spin 1) 0.0002237 :BIG check (qbig,qrms,qtot) 0.111D-03 0.172D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66490 DISTAN 0.0001422 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000983 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 0.7912 Expected 0.3829 Next 0.8773 All 0.4237 :INFO : Bounds 0.787D-01 0.200D+00 0.114D+00 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 3.785 RED 0.791 PRED 0.383 NEXT 0.877 :INFO : DMIXM and Projections 0.787D-01 0.877D+00 :DIRP : |BROYD|= 0.329D-03 |PRATT|= 0.223D-03 ANGLE= 54.4 DEGREES :DIRB : |BROYD|= 0.622D-03 |PRATT|= 0.418D-03 ANGLE= 48.7 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554071 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697794 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346760 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027307 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.987234 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.810 0.000 0.000 122.810 partial forces TOTAL FORCE 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 0.000 122.810 partial forces TOTAL FORCE WITH 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 122.810000000 partial forces ------- Ba122.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 = 0.17805E+00 :EFG001: EFG = -8.29490 *10**21 V / m**2 V20 TOT/SRF= -7.18359 -0.04180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14745 0.00000 0.00000 4.14745 0.00000 0.00000 0.00000 4.14745 0.00000 0.00000 4.14745 0.00000 0.00000 0.00000 -8.29490 0.00000 0.00000 -8.29490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.05775 *10**21 V / m**2 V20 TOT/SRF= 0.91604 -0.03021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52888 0.00000 0.00000 -0.52888 0.00000 0.00000 0.00000 -0.52888 0.00000 0.00000 -0.52888 0.00000 0.00000 0.00000 1.05775 0.00000 0.00000 1.05775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.39973 *10**21 V / m**2 V20 TOT/SRF= -0.34618 -0.00698 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19987 0.00000 0.00000 0.19987 0.00000 0.00000 0.00000 0.19987 0.00000 0.00000 0.19987 0.00000 0.00000 0.00000 -0.39973 0.00000 0.00000 -0.39973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.842 0.000 0.000 578.842 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3133952E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3133952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052710E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850784E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850784E-03 :DEN : DENSITY INTEGRALS = -12241.316420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07971 -1.07971 :VZERO:v0,v0c,v0x -1.51979 -0.77979 -0.73999 v5,v5c,v5x -1.51979 -0.77979 -0.73999 :VZERY:v0,v0c,v0x -1.84203 -1.07971 -0.76232 v5,v5c,v5x -1.84203 -1.07971 -0.76232 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847718 -3.3847718 -3.3797689 -3.3797689 -3.3763760 :EIG00006: -3.3752940 -2.0031455 -2.0031118 -2.0031118 -2.0031018 :EIG00011: -2.0031018 -2.0030828 -2.0022505 -2.0021672 -2.0021236 :EIG00016: -2.0020198 -1.4608544 -0.4017793 -0.3578072 -0.3578072 :EIG00021: -0.3149956 -0.1765769 0.1966023 0.2981964 0.3117140 :EIG00026: 0.3117140 0.3518427 0.3781636 0.3781636 0.4543332 :EIG00031: 0.4583009 0.4970496 0.5175765 0.5175765 0.5409700 :EIG00036: 0.6200036 0.7192157 0.7258406 0.7258406 0.7898102 :EIG00041: 0.8522870 0.8796858 0.9022327 0.9596317 0.9596317 :EIG00046: 0.9783707 1.1289096 1.1331635 1.1331635 1.1676519 :EIG00051: 1.1895829 1.1952044 1.1959960 1.1959960 1.2329864 :EIG00056: 1.2329864 1.2871725 1.4078824 1.4078824 1.4771958 :EIG00061: 1.5351068 1.5642923 1.5783775 1.5904848 1.5904848 :EIG00066: 1.6493258 1.8969781 1.9007524 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303448 0.344973 2.00000000 :BAN00027: 27 0.318750 0.361857 2.00000000 :BAN00028: 28 0.335053 0.394306 2.00000000 :BAN00029: 29 0.367871 0.420176 2.00000000 :BAN00030: 30 0.402563 0.457529 2.00000000 :BAN00031: 31 0.411921 0.497144 2.00000000 :BAN00032: 32 0.425940 0.502859 2.00000000 :BAN00033: 33 0.449828 0.531544 1.94059360 :BAN00034: 34 0.462413 0.532292 1.86427029 :BAN00035: 35 0.479324 0.606075 0.12717224 :BAN00036: 36 0.486191 0.633042 0.06796388 :BAN00037: 37 0.561319 0.719216 0.00000000 :BAN00038: 38 0.568656 0.725841 0.00000000 :BAN00039: 39 0.688551 0.843031 0.00000000 :BAN00040: 40 0.754877 0.907379 0.00000000 :BAN00041: 41 0.839336 0.960807 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00837 :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 = 0.60092 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072610 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3751 0.0053 -0.2481 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3060 0.1874 0.3113 0.1991 0.3788 0.0239 0.4480 :VZZ001: EFG INSIDE SPHERE 1 = -8.200599 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034433 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1747 0.0268 2.1248 4.3083 0.0000 1.2782 1.2627 1.1826 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2717 6.0636 -3.3408 0.0763 -0.2542 0.0063 -0.4706 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0984 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.131509 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803895 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0167 0.0102 0.5305 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2321 0.0177 -0.3575 9.9596 -2.0026 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3130 1.5730 0.3163 0.0571 0.4212 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.308693 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.420730383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1749759748 = 26.1807558809 sum_i Sigma_oo(i)*n(i)/2= 81.9622286684 *n/2= 81.987788951 :EORB -0.707470520568 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326062128 Ry :2S 001: 2S -431.308836495 Ry :2PP001: 2P* -406.201474115 Ry :2P 001: 2P -378.143552204 Ry :3S 001: 3S -90.233188802 Ry :3PP001: 3P* -79.700336788 Ry :3P 001: 3P -74.276906739 Ry :3DD001: 3D* -55.807516610 Ry :3D 001: 3D -54.651508749 Ry :4S 001: 4S -16.878428522 Ry :4PP001: 4P* -13.050336415 Ry :4P 001: 4P -11.920179916 Ry :4DD001: 4D* -5.670440150 Ry :4D 001: 4D -5.478373516 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280503805 Ry :2S 002: 2S -59.205124320 Ry :2PP002: 2P* -50.907293246 Ry :2P 002: 2P -49.989874158 Ry :3S 002: 3S -5.873870636 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.793 0.000 0.000 -455.793 :1S 003: 1S -860.107006134 Ry :2S 003: 2S -108.239646807 Ry :2PP003: 2P* -96.596179690 Ry :2P 003: 2P -93.908897641 Ry :3S 003: 3S -12.996820527 Ry :3PP003: 3P* -9.085793172 Ry :3P 003: 3P -8.716752262 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.913602 0.000000 485343.558990 485746.472592 :RTO002: 2 6.070417 0.000000 15302.946175 15309.016592 :RTO003: 3 40.993282 0.000000 36570.172222 36611.165504 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2506841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0335475 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030867 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554071 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697794 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346760 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004256 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008497 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004074 :DIS : CHARGE DISTANCE ( 0.0008497 for atom 2 spin 1) 0.0005880 :BIG check (qbig,qrms,qtot) 0.283D-03 0.442D-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 15.66463 DISTAN 0.0001636 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001929 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 1.6077 Expected 0.8773 Next 0.4994 All 1.7777 :INFO : Bounds 0.443D-01 0.200D+00 0.200D+00 0.443D-01 :DIRM : MEMORY 8/8 RESCALE 3.672 RED 1.608 PRED 0.877 NEXT 0.499 :INFO : DMIXM and Projections 0.443D-01 0.499D+00 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.140D-03 ANGLE= 69.5 DEGREES :DIRB : |BROYD|= 0.550D-03 |PRATT|= 0.414D-03 ANGLE= 64.2 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346606 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988769 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.049 0.000 0.000 123.049 partial forces TOTAL FORCE 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 0.000 123.049 partial forces TOTAL FORCE WITH 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 123.049000000 partial forces ------- Ba122.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 = 0.17805E+00 :EFG001: EFG = -8.29305 *10**21 V / m**2 V20 TOT/SRF= -7.18199 -0.04179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14653 0.00000 0.00000 4.14653 0.00000 0.00000 0.00000 4.14653 0.00000 0.00000 4.14653 0.00000 0.00000 0.00000 -8.29305 0.00000 0.00000 -8.29305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51045E+00 :EFG002: EFG = 1.05878 *10**21 V / m**2 V20 TOT/SRF= 0.91693 -0.03017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52939 0.00000 0.00000 -0.52939 0.00000 0.00000 0.00000 -0.52939 0.00000 0.00000 -0.52939 0.00000 0.00000 0.00000 1.05878 0.00000 0.00000 1.05878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.39757 *10**21 V / m**2 V20 TOT/SRF= -0.34431 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19879 0.00000 0.00000 0.19879 0.00000 0.00000 0.00000 0.19879 0.00000 0.00000 0.19879 0.00000 0.00000 0.00000 -0.39757 0.00000 0.00000 -0.39757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.754 0.000 0.000 578.754 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3133393E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3133393E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051305E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051305E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850982E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850982E-03 :DEN : DENSITY INTEGRALS = -12241.314731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77979 -0.77979 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07972 -1.07972 :VZERO:v0,v0c,v0x -1.51979 -0.77979 -0.74000 v5,v5c,v5x -1.51979 -0.77979 -0.74000 :VZERY:v0,v0c,v0x -1.84204 -1.07972 -0.76232 v5,v5c,v5x -1.84204 -1.07972 -0.76232 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847860 -3.3847860 -3.3797831 -3.3797831 -3.3764152 :EIG00006: -3.3753332 -2.0031629 -2.0031290 -2.0031290 -2.0031191 :EIG00011: -2.0031191 -2.0031002 -2.0022678 -2.0021845 -2.0021409 :EIG00016: -2.0020370 -1.4608475 -0.4017760 -0.3578001 -0.3578001 :EIG00021: -0.3149997 -0.1765810 0.1965991 0.2981935 0.3116984 :EIG00026: 0.3116984 0.3518369 0.3781532 0.3781532 0.4543123 :EIG00031: 0.4582741 0.4970415 0.5175598 0.5175598 0.5409611 :EIG00036: 0.6200059 0.7192116 0.7258281 0.7258281 0.7898086 :EIG00041: 0.8522861 0.8796772 0.9022287 0.9596350 0.9596350 :EIG00046: 0.9783764 1.1289020 1.1331691 1.1331691 1.1676585 :EIG00051: 1.1895869 1.1952098 1.1960019 1.1960019 1.2329845 :EIG00056: 1.2329845 1.2871706 1.4078857 1.4078857 1.4771939 :EIG00061: 1.5351090 1.5642911 1.5783728 1.5904859 1.5904859 :EIG00066: 1.6493272 1.8969756 1.9007530 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303433 0.344968 2.00000000 :BAN00027: 27 0.318737 0.361851 2.00000000 :BAN00028: 28 0.335042 0.394293 2.00000000 :BAN00029: 29 0.367861 0.420164 2.00000000 :BAN00030: 30 0.402553 0.457503 2.00000000 :BAN00031: 31 0.411907 0.497136 2.00000000 :BAN00032: 32 0.425925 0.502856 2.00000000 :BAN00033: 33 0.449808 0.531528 1.94060104 :BAN00034: 34 0.462390 0.532277 1.86431008 :BAN00035: 35 0.479300 0.606068 0.12716080 :BAN00036: 36 0.486176 0.633034 0.06792807 :BAN00037: 37 0.561303 0.719212 0.00000000 :BAN00038: 38 0.568641 0.725828 0.00000000 :BAN00039: 39 0.688552 0.843027 0.00000000 :BAN00040: 40 0.754879 0.907381 0.00000000 :BAN00041: 41 0.839338 0.960809 0.00000000 Energy to separate low and high energystates: 0.12970 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00836 :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 = 0.60090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072572 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2044 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3751 0.0053 -0.2481 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3060 0.1874 0.3113 0.1991 0.3788 0.0239 0.4480 :VZZ001: EFG INSIDE SPHERE 1 = -8.200749 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1748 0.0268 2.1248 4.3083 0.0000 1.2782 1.2626 1.1826 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: 0.0892 -0.2717 6.0636 -3.3409 0.0763 -0.2542 0.0063 -0.4706 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0985 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.123227 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803882 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0167 0.0102 0.5305 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2321 0.0177 -0.3575 9.9596 -2.0026 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3130 1.5729 0.3163 0.0571 0.4212 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.308565 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.421599497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1749759748 = 26.1807558809 sum_i Sigma_oo(i)*n(i)/2= 81.9622286684 *n/2= 81.987788951 :EORB -0.707470520568 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326043675 Ry :2S 001: 2S -431.308818687 Ry :2PP001: 2P* -406.201456131 Ry :2P 001: 2P -378.143534279 Ry :3S 001: 3S -90.233173388 Ry :3PP001: 3P* -79.700321250 Ry :3P 001: 3P -74.276891350 Ry :3DD001: 3D* -55.807500822 Ry :3D 001: 3D -54.651493010 Ry :4S 001: 4S -16.878417614 Ry :4PP001: 4P* -13.050325696 Ry :4P 001: 4P -11.920169440 Ry :4DD001: 4D* -5.670430145 Ry :4D 001: 4D -5.478363586 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280534904 Ry :2S 002: 2S -59.205157139 Ry :2PP002: 2P* -50.907326042 Ry :2P 002: 2P -49.989906952 Ry :3S 002: 3S -5.873894208 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.749 0.000 0.000 -455.749 :1S 003: 1S -860.107030489 Ry :2S 003: 2S -108.239669594 Ry :2PP003: 2P* -96.596202742 Ry :2P 003: 2P -93.908920656 Ry :3S 003: 3S -12.996838696 Ry :3PP003: 3P* -9.085811210 Ry :3P 003: 3P -8.716770172 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.912854 0.000000 485343.558201 485746.471055 :RTO002: 2 6.070422 0.000000 15302.946437 15309.016859 :RTO003: 3 40.993500 0.000000 36570.172232 36611.165732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0701775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336767 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030736 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346606 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003969 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007793 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004018 :DIS : CHARGE DISTANCE ( 0.0007793 for atom 2 spin 1) 0.0005518 :BIG check (qbig,qrms,qtot) 0.260D-03 0.412D-03 0.552D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66490 DISTAN 0.0001566 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001736 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 0.9291 Expected 0.4994 Next 0.4620 All 0.9063 :INFO : Bounds 0.489D-01 0.200D+00 0.216D+00 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.553 RED 0.929 PRED 0.499 NEXT 0.462 :INFO : DMIXM and Projections 0.489D-01 0.462D+00 :DIRP : |BROYD|= 0.478D-03 |PRATT|= 0.143D-03 ANGLE= 82.6 DEGREES :DIRB : |BROYD|= 0.804D-03 |PRATT|= 0.413D-03 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553423 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347077 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027372 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988800 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.005 0.000 0.000 123.005 partial forces TOTAL FORCE 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 0.000 123.005 partial forces TOTAL FORCE WITH 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 123.005000000 partial forces ------- Ba122.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 = 0.17803E+00 :EFG001: EFG = -8.29415 *10**21 V / m**2 V20 TOT/SRF= -7.18294 -0.04181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14707 0.00000 0.00000 4.14707 0.00000 0.00000 0.00000 4.14707 0.00000 0.00000 4.14707 0.00000 0.00000 0.00000 -8.29415 0.00000 0.00000 -8.29415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51046E+00 :EFG002: EFG = 1.05297 *10**21 V / m**2 V20 TOT/SRF= 0.91190 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52649 0.00000 0.00000 -0.52649 0.00000 0.00000 0.00000 -0.52649 0.00000 0.00000 -0.52649 0.00000 0.00000 0.00000 1.05297 0.00000 0.00000 1.05297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29705E+00 :EFG003: EFG = -0.39687 *10**21 V / m**2 V20 TOT/SRF= -0.34370 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19843 0.00000 0.00000 0.19843 0.00000 0.00000 0.00000 0.19843 0.00000 0.00000 0.19843 0.00000 0.00000 0.00000 -0.39687 0.00000 0.00000 -0.39687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.131 0.000 0.000 578.131 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3132171E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3132171E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052489E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850815E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850815E-03 :DEN : DENSITY INTEGRALS = -12241.314969 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77980 -0.77980 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07969 -1.07969 :VZERO:v0,v0c,v0x -1.51980 -0.77980 -0.73999 v5,v5c,v5x -1.51980 -0.77980 -0.73999 :VZERY:v0,v0c,v0x -1.84201 -1.07969 -0.76232 v5,v5c,v5x -1.84201 -1.07969 -0.76232 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847588 -3.3847588 -3.3797559 -3.3797559 -3.3763587 :EIG00006: -3.3752766 -2.0031472 -2.0031146 -2.0031146 -2.0031046 :EIG00011: -2.0031046 -2.0030846 -2.0022525 -2.0021702 -2.0021256 :EIG00016: -2.0020227 -1.4608812 -0.4017987 -0.3578330 -0.3578330 :EIG00021: -0.3149965 -0.1765816 0.1965955 0.2982001 0.3117223 :EIG00026: 0.3117223 0.3518540 0.3781679 0.3781679 0.4543387 :EIG00031: 0.4583140 0.4970615 0.5175855 0.5175855 0.5409821 :EIG00036: 0.6199820 0.7192097 0.7258393 0.7258393 0.7898037 :EIG00041: 0.8522728 0.8796853 0.9022358 0.9596204 0.9596204 :EIG00046: 0.9783487 1.1289064 1.1331362 1.1331362 1.1676231 :EIG00051: 1.1895612 1.1951759 1.1959716 1.1959716 1.2329801 :EIG00056: 1.2329801 1.2871576 1.4078684 1.4078684 1.4771914 :EIG00061: 1.5350946 1.5642833 1.5783790 1.5904676 1.5904676 :EIG00066: 1.6493077 1.8969723 1.9007467 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303456 0.344971 2.00000000 :BAN00027: 27 0.318757 0.361860 2.00000000 :BAN00028: 28 0.335061 0.394316 2.00000000 :BAN00029: 29 0.367875 0.420188 2.00000000 :BAN00030: 30 0.402571 0.457542 2.00000000 :BAN00031: 31 0.411932 0.497156 2.00000000 :BAN00032: 32 0.425946 0.502851 2.00000000 :BAN00033: 33 0.449840 0.531553 1.94057145 :BAN00034: 34 0.462425 0.532301 1.86426388 :BAN00035: 35 0.479339 0.606069 0.12717931 :BAN00036: 36 0.486200 0.633038 0.06798145 :BAN00037: 37 0.561330 0.719210 0.00000000 :BAN00038: 38 0.568667 0.725839 0.00000000 :BAN00039: 39 0.688533 0.843026 0.00000000 :BAN00040: 40 0.754862 0.907360 0.00000000 :BAN00041: 41 0.839318 0.960793 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00838 :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 = 0.60093 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072666 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2481 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3060 0.1874 0.3113 0.1992 0.3788 0.0239 0.4480 :VZZ001: EFG INSIDE SPHERE 1 = -8.200785 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034267 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1745 0.0268 2.1248 4.3083 0.0000 1.2781 1.2626 1.1826 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2717 6.0636 -3.3408 0.0763 -0.2542 0.0063 -0.4706 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0982 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.133436 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590710.0167 0.0102 0.5305 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2321 0.0177 -0.3575 9.9596 -2.0026 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3130 1.5730 0.3163 0.0571 0.4212 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.309206 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.420659277 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1749759748 = 26.1807558809 sum_i Sigma_oo(i)*n(i)/2= 81.9622286684 *n/2= 81.987788951 :EORB -0.707470520568 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326108187 Ry :2S 001: 2S -431.308881624 Ry :2PP001: 2P* -406.201519389 Ry :2P 001: 2P -378.143597425 Ry :3S 001: 3S -90.233232612 Ry :3PP001: 3P* -79.700380678 Ry :3P 001: 3P -74.276950520 Ry :3DD001: 3D* -55.807560605 Ry :3D 001: 3D -54.651552713 Ry :4S 001: 4S -16.878467738 Ry :4PP001: 4P* -13.050375307 Ry :4P 001: 4P -11.920218436 Ry :4DD001: 4D* -5.670477667 Ry :4D 001: 4D -5.478410897 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280490595 Ry :2S 002: 2S -59.205110128 Ry :2PP002: 2P* -50.907279148 Ry :2P 002: 2P -49.989860052 Ry :3S 002: 3S -5.873856126 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.355 0.000 0.000 -455.355 :1S 003: 1S -860.106995136 Ry :2S 003: 2S -108.239640845 Ry :2PP003: 2P* -96.596172861 Ry :2P 003: 2P -93.908890925 Ry :3S 003: 3S -12.996822715 Ry :3PP003: 3P* -9.085795368 Ry :3P 003: 3P -8.716754573 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.915568 0.000000 485343.559875 485746.475443 :RTO002: 2 6.070305 0.000000 15302.946231 15309.016536 :RTO003: 3 40.993268 0.000000 36570.171600 36611.164867 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2508879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553423 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347077 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027372 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004568 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009719 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004313 :DIS : CHARGE DISTANCE ( 0.0009719 for atom 2 spin 1) 0.0006527 :BIG check (qbig,qrms,qtot) 0.324D-03 0.497D-03 0.653D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66442 DISTAN 0.0001615 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002140 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 1.1366 Expected 0.4620 Next 0.3813 All 1.2112 :INFO : Bounds 0.403D-01 0.200D+00 0.262D+00 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 3.482 RED 1.137 PRED 0.462 NEXT 0.381 :INFO : DMIXM and Projections 0.403D-01 0.381D+00 :DIRP : |BROYD|= 0.480D-04 |PRATT|= 0.119D-03 ANGLE= 130.9 DEGREES :DIRB : |BROYD|= 0.882D-04 |PRATT|= 0.412D-03 ANGLE= 109.6 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553398 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347081 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988726 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.776 0.000 0.000 122.776 partial forces TOTAL FORCE 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 0.000 122.776 partial forces TOTAL FORCE WITH 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 122.776000000 partial forces ------- Ba122.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 = 0.17803E+00 :EFG001: EFG = -8.29503 *10**21 V / m**2 V20 TOT/SRF= -7.18371 -0.04182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14751 0.00000 0.00000 4.14751 0.00000 0.00000 0.00000 4.14751 0.00000 0.00000 4.14751 0.00000 0.00000 0.00000 -8.29503 0.00000 0.00000 -8.29503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51046E+00 :EFG002: EFG = 1.05472 *10**21 V / m**2 V20 TOT/SRF= 0.91341 -0.03022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52736 0.00000 0.00000 -0.52736 0.00000 0.00000 0.00000 -0.52736 0.00000 0.00000 -0.52736 0.00000 0.00000 0.00000 1.05472 0.00000 0.00000 1.05472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29706E+00 :EFG003: EFG = -0.39758 *10**21 V / m**2 V20 TOT/SRF= -0.34432 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19879 0.00000 0.00000 0.19879 0.00000 0.00000 0.00000 0.19879 0.00000 0.00000 0.19879 0.00000 0.00000 0.00000 -0.39758 0.00000 0.00000 -0.39758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.228 0.000 0.000 578.228 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3132529E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3132529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052592E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850857E-03 :DEN : DENSITY INTEGRALS = -12241.315487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77981 -0.77981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07969 -1.07969 :VZERO:v0,v0c,v0x -1.51980 -0.77981 -0.73999 v5,v5c,v5x -1.51980 -0.77981 -0.73999 :VZERY:v0,v0c,v0x -1.84201 -1.07969 -0.76232 v5,v5c,v5x -1.84201 -1.07969 -0.76232 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847544 -3.3847544 -3.3797515 -3.3797515 -3.3763556 :EIG00006: -3.3752736 -2.0031434 -2.0031106 -2.0031106 -2.0031006 :EIG00011: -2.0031006 -2.0030807 -2.0022486 -2.0021661 -2.0021217 :EIG00016: -2.0020187 -1.4608808 -0.4017980 -0.3578329 -0.3578329 :EIG00021: -0.3149945 -0.1765797 0.1965975 0.2982031 0.3117249 :EIG00026: 0.3117249 0.3518579 0.3781703 0.3781703 0.4543411 :EIG00031: 0.4583167 0.4970659 0.5175883 0.5175883 0.5409865 :EIG00036: 0.6199825 0.7192119 0.7258416 0.7258416 0.7898052 :EIG00041: 0.8522739 0.8796870 0.9022382 0.9596212 0.9596212 :EIG00046: 0.9783485 1.1289076 1.1331370 1.1331370 1.1676240 :EIG00051: 1.1895625 1.1951770 1.1959727 1.1959727 1.2329819 :EIG00056: 1.2329819 1.2871591 1.4078700 1.4078700 1.4771929 :EIG00061: 1.5350961 1.5642849 1.5783812 1.5904691 1.5904691 :EIG00066: 1.6493092 1.8969738 1.9007485 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303458 0.344972 2.00000000 :BAN00027: 27 0.318759 0.361862 2.00000000 :BAN00028: 28 0.335063 0.394319 2.00000000 :BAN00029: 29 0.367878 0.420192 2.00000000 :BAN00030: 30 0.402574 0.457545 2.00000000 :BAN00031: 31 0.411935 0.497161 2.00000000 :BAN00032: 32 0.425949 0.502853 2.00000000 :BAN00033: 33 0.449843 0.531556 1.94057036 :BAN00034: 34 0.462428 0.532304 1.86426675 :BAN00035: 35 0.479342 0.606071 0.12718068 :BAN00036: 36 0.486203 0.633040 0.06798221 :BAN00037: 37 0.561333 0.719212 0.00000000 :BAN00038: 38 0.568670 0.725842 0.00000000 :BAN00039: 39 0.688534 0.843027 0.00000000 :BAN00040: 40 0.754863 0.907361 0.00000000 :BAN00041: 41 0.839319 0.960794 0.00000000 Energy to separate low and high energystates: 0.12971 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00838 :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 = 0.60093 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072670 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2045 0.0248 1.6594 3.2964 0.0000 0.0389 0.0461 0.0257 0.0938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7684 -0.3752 0.0053 -0.2481 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3060 0.1874 0.3113 0.1992 0.3788 0.0239 0.4480 :VZZ001: EFG INSIDE SPHERE 1 = -8.200787 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034251 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1745 0.0268 2.1248 4.3083 0.0000 1.2781 1.2626 1.1826 2.4512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0892 -0.2717 6.0636 -3.3408 0.0763 -0.2542 0.0063 -0.4706 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2815 0.3695 0.3154 6.0982 0.4394 0.0205 0.3563 :VZZ002: EFG INSIDE SPHERE 2 = 1.133067 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803933 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590710.0167 0.0102 0.5305 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2321 0.0177 -0.3575 9.9596 -2.0026 0.0004 -1.5173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3130 1.5730 0.3163 0.0571 0.4212 0.0098 0.4402 :VZZ003: EFG INSIDE SPHERE 3 = -0.309207 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.420454741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1749759748 = 26.1807558809 sum_i Sigma_oo(i)*n(i)/2= 81.9622286684 *n/2= 81.987788951 :EORB -0.707470520568 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326107264 Ry :2S 001: 2S -431.308880680 Ry :2PP001: 2P* -406.201518469 Ry :2P 001: 2P -378.143596498 Ry :3S 001: 3S -90.233231284 Ry :3PP001: 3P* -79.700379368 Ry :3P 001: 3P -74.276949192 Ry :3DD001: 3D* -55.807559339 Ry :3D 001: 3D -54.651551440 Ry :4S 001: 4S -16.878466155 Ry :4PP001: 4P* -13.050373739 Ry :4P 001: 4P -11.920216877 Ry :4DD001: 4D* -5.670476174 Ry :4D 001: 4D -5.478409410 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280485828 Ry :2S 002: 2S -59.205105584 Ry :2PP002: 2P* -50.907274572 Ry :2P 002: 2P -49.989855478 Ry :3S 002: 3S -5.873852086 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.417 0.000 0.000 -455.417 :1S 003: 1S -860.106991373 Ry :2S 003: 2S -108.239636528 Ry :2PP003: 2P* -96.596168624 Ry :2P 003: 2P -93.908886678 Ry :3S 003: 3S -12.996818606 Ry :3PP003: 3P* -9.085791294 Ry :3P 003: 3P -8.716750520 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.915525 0.000000 485343.559911 485746.475437 :RTO002: 2 6.070300 0.000000 15302.946196 15309.016495 :RTO003: 3 40.993234 0.000000 36570.171679 36611.164913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2509135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0702761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0333648 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347081 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027373 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009824 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004355 :DIS : CHARGE DISTANCE ( 0.0009824 for atom 2 spin 1) 0.0006597 :BIG check (qbig,qrms,qtot) 0.327D-03 0.502D-03 0.660D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66441 DISTAN 0.0001633 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002163 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 1.0110 Expected 0.3813 Next 0.1484 All 1.0107 :INFO : Bounds 0.399D-01 0.200D+00 0.674D+00 0.399D-01 :DIRM : MEMORY 8/8 RESCALE 3.415 RED 1.011 PRED 0.381 NEXT 0.148 :INFO : DMIXM and Projections 0.399D-01 0.148D+00 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.117D-03 ANGLE= 47.5 DEGREES :DIRB : |BROYD|= 0.245D-02 |PRATT|= 0.411D-03 ANGLE= 68.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347203 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988723 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.811 0.000 0.000 122.811 partial forces TOTAL FORCE 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 0.000 122.811 partial forces TOTAL FORCE WITH 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 122.811000000 partial forces ------- Ba122.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 = 0.17809E+00 :EFG001: EFG = -8.27600 *10**21 V / m**2 V20 TOT/SRF= -7.16722 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13800 0.00000 0.00000 4.13800 0.00000 0.00000 0.00000 4.13800 0.00000 0.00000 4.13800 0.00000 0.00000 0.00000 -8.27600 0.00000 0.00000 -8.27600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51033E+00 :EFG002: EFG = 1.01611 *10**21 V / m**2 V20 TOT/SRF= 0.87998 -0.03035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50805 0.00000 0.00000 -0.50805 0.00000 0.00000 0.00000 -0.50805 0.00000 0.00000 -0.50805 0.00000 0.00000 0.00000 1.01611 0.00000 0.00000 1.01611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.36978 *10**21 V / m**2 V20 TOT/SRF= -0.32024 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18489 0.00000 0.00000 0.18489 0.00000 0.00000 0.00000 0.18489 0.00000 0.00000 0.18489 0.00000 0.00000 0.00000 -0.36978 0.00000 0.00000 -0.36978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.593 0.000 0.000 577.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120736E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120736E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049552E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851567E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851567E-03 :DEN : DENSITY INTEGRALS = -12241.309793 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77966 -0.77966 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51969 -0.77966 -0.74003 v5,v5c,v5x -1.51969 -0.77966 -0.74003 :VZERY:v0,v0c,v0x -1.84195 -1.07958 -0.76237 v5,v5c,v5x -1.84195 -1.07958 -0.76237 :VZERX:v0,v0c,v0x -0.73106 0.00000 -0.73106 v5,v5c,v5x -0.73106 0.00000 -0.73106 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848326 -3.3848326 -3.3798295 -3.3798295 -3.3764331 :EIG00006: -3.3753510 -2.0032513 -2.0032243 -2.0032243 -2.0032143 :EIG00011: -2.0032143 -2.0031887 -2.0023577 -2.0022811 -2.0022308 :EIG00016: -2.0021337 -1.4608300 -0.4017782 -0.3577740 -0.3577740 :EIG00021: -0.3150832 -0.1766507 0.1965354 0.2981170 0.3116387 :EIG00026: 0.3116387 0.3517603 0.3780848 0.3780848 0.4542786 :EIG00031: 0.4582381 0.4969769 0.5175099 0.5175099 0.5409001 :EIG00036: 0.6199974 0.7191472 0.7257848 0.7257848 0.7897469 :EIG00041: 0.8522629 0.8796300 0.9021602 0.9596141 0.9596141 :EIG00046: 0.9784018 1.1288587 1.1331751 1.1331751 1.1676608 :EIG00051: 1.1895701 1.1952043 1.1959916 1.1959916 1.2329267 :EIG00056: 1.2329267 1.2871257 1.4078395 1.4078395 1.4771370 :EIG00061: 1.5350606 1.5642342 1.5783069 1.5904521 1.5904521 :EIG00066: 1.6492921 1.8969080 1.9006801 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303374 0.344905 2.00000000 :BAN00027: 27 0.318674 0.361783 2.00000000 :BAN00028: 28 0.334973 0.394230 2.00000000 :BAN00029: 29 0.367793 0.420100 2.00000000 :BAN00030: 30 0.402487 0.457465 2.00000000 :BAN00031: 31 0.411843 0.497072 2.00000000 :BAN00032: 32 0.425871 0.502811 2.00000000 :BAN00033: 33 0.449760 0.531473 1.94062049 :BAN00034: 34 0.462346 0.532221 1.86427643 :BAN00035: 35 0.479257 0.606032 0.12714209 :BAN00036: 36 0.486126 0.633003 0.06796100 :BAN00037: 37 0.561253 0.719147 0.00000000 :BAN00038: 38 0.568588 0.725785 0.00000000 :BAN00039: 39 0.688536 0.842991 0.00000000 :BAN00040: 40 0.754858 0.907362 0.00000000 :BAN00041: 41 0.839321 0.960785 0.00000000 Energy to separate low and high energystates: 0.12963 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00831 :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 = 0.60085 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9558 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0257 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3112 0.1990 0.3787 0.0239 0.4480 :VZZ001: EFG INSIDE SPHERE 1 = -8.198696 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1748 0.0268 2.1248 4.3083 0.0000 1.2782 1.2627 1.1826 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2815 0.3695 0.3154 6.0985 0.4394 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.131219 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590710.0167 0.0102 0.5305 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3575 9.9596 -2.0027 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5730 0.3162 0.0571 0.4211 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.310085 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425533803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1749759748 = 26.1807558809 sum_i Sigma_oo(i)*n(i)/2= 81.9622286684 *n/2= 81.987788951 :EORB -0.707470520568 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.326005542 Ry :2S 001: 2S -431.308787411 Ry :2PP001: 2P* -406.201422924 Ry :2P 001: 2P -378.143501708 Ry :3S 001: 3S -90.233162334 Ry :3PP001: 3P* -79.700309269 Ry :3P 001: 3P -74.276880275 Ry :3DD001: 3D* -55.807486911 Ry :3D 001: 3D -54.651479440 Ry :4S 001: 4S -16.878419911 Ry :4PP001: 4P* -13.050327766 Ry :4P 001: 4P -11.920171492 Ry :4DD001: 4D* -5.670430993 Ry :4D 001: 4D -5.478364348 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280450247 Ry :2S 002: 2S -59.205095658 Ry :2PP002: 2P* -50.907259991 Ry :2P 002: 2P -49.989841338 Ry :3S 002: 3S -5.873926575 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.822 0.000 0.000 -454.822 :1S 003: 1S -860.107073842 Ry :2S 003: 2S -108.239739515 Ry :2PP003: 2P* -96.596268372 Ry :2P 003: 2P -93.908986834 Ry :3S 003: 3S -12.996933183 Ry :3PP003: 3P* -9.085905207 Ry :3P 003: 3P -8.716864238 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.912637 0.000000 485343.555213 485746.467850 :RTO002: 2 6.070828 0.000000 15302.944948 15309.015775 :RTO003: 3 40.994460 0.000000 36570.168481 36611.162941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700730 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0336878 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347203 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003943 :DIS : CHARGE DISTANCE ( 0.0007337 for atom 2 spin 1) 0.0004934 :BIG check (qbig,qrms,qtot) 0.245D-03 0.378D-03 0.493D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66450 DISTAN 0.0001253 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001730 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 0.7838 Expected 0.1484 Next 0.1655 All 0.7975 :INFO : Bounds 0.501D-01 0.200D+00 0.604D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.359 RED 0.784 PRED 0.148 NEXT 0.165 :INFO : DMIXM and Projections 0.501D-01 0.165D+00 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.111D-03 ANGLE= 48.7 DEGREES :DIRB : |BROYD|= 0.337D-03 |PRATT|= 0.410D-03 ANGLE= 68.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347121 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988766 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.771 0.000 0.000 122.771 partial forces TOTAL FORCE 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 0.000 122.771 partial forces TOTAL FORCE WITH 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 122.771000000 partial forces ------- Ba122.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 = 0.17810E+00 :EFG001: EFG = -8.27287 *10**21 V / m**2 V20 TOT/SRF= -7.16451 -0.04171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13643 0.00000 0.00000 4.13643 0.00000 0.00000 0.00000 4.13643 0.00000 0.00000 4.13643 0.00000 0.00000 0.00000 -8.27287 0.00000 0.00000 -8.27287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.01273 *10**21 V / m**2 V20 TOT/SRF= 0.87705 -0.03035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50636 0.00000 0.00000 -0.50636 0.00000 0.00000 0.00000 -0.50636 0.00000 0.00000 -0.50636 0.00000 0.00000 0.00000 1.01273 0.00000 0.00000 1.01273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.36627 *10**21 V / m**2 V20 TOT/SRF= -0.31720 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18313 0.00000 0.00000 0.18313 0.00000 0.00000 0.00000 0.18313 0.00000 0.00000 0.18313 0.00000 0.00000 0.00000 -0.36627 0.00000 0.00000 -0.36627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.641 0.000 0.000 577.641 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119695E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119695E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851741E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851741E-03 :DEN : DENSITY INTEGRALS = -12241.310010 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77964 -0.77964 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51968 -0.77964 -0.74004 v5,v5c,v5x -1.51968 -0.77964 -0.74004 :VZERY:v0,v0c,v0x -1.84195 -1.07958 -0.76237 v5,v5c,v5x -1.84195 -1.07958 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848383 -3.3848383 -3.3798351 -3.3798351 -3.3764455 :EIG00006: -3.3753635 -2.0032611 -2.0032346 -2.0032346 -2.0032246 :EIG00011: -2.0032246 -2.0031984 -2.0023675 -2.0022914 -2.0022406 :EIG00016: -2.0021440 -1.4608189 -0.4017724 -0.3577621 -0.3577621 :EIG00021: -0.3150915 -0.1766564 0.1965313 0.2981103 0.3116286 :EIG00026: 0.3116286 0.3517522 0.3780757 0.3780757 0.4542707 :EIG00031: 0.4582267 0.4969704 0.5175008 0.5175008 0.5408939 :EIG00036: 0.6200031 0.7191432 0.7257799 0.7257799 0.7897423 :EIG00041: 0.8522647 0.8796239 0.9021533 0.9596163 0.9596163 :EIG00046: 0.9784126 1.1288529 1.1331856 1.1331856 1.1676713 :EIG00051: 1.1895759 1.1952135 1.1959993 1.1959993 1.2329229 :EIG00056: 1.2329229 1.2871256 1.4078401 1.4078401 1.4771327 :EIG00061: 1.5350602 1.5642309 1.5783002 1.5904546 1.5904546 :EIG00066: 1.6492945 1.8969019 1.9006746 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303364 0.344899 2.00000000 :BAN00027: 27 0.318665 0.361776 2.00000000 :BAN00028: 28 0.334963 0.394220 2.00000000 :BAN00029: 29 0.367784 0.420091 2.00000000 :BAN00030: 30 0.402478 0.457453 2.00000000 :BAN00031: 31 0.411832 0.497065 2.00000000 :BAN00032: 32 0.425864 0.502810 2.00000000 :BAN00033: 33 0.449750 0.531463 1.94062762 :BAN00034: 34 0.462335 0.532211 1.86428699 :BAN00035: 35 0.479246 0.606030 0.12713502 :BAN00036: 36 0.486118 0.633001 0.06795037 :BAN00037: 37 0.561246 0.719143 0.00000000 :BAN00038: 38 0.568580 0.725780 0.00000000 :BAN00039: 39 0.688540 0.842988 0.00000000 :BAN00040: 40 0.754861 0.907367 0.00000000 :BAN00041: 41 0.839325 0.960787 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00830 :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 = 0.60085 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3112 0.1990 0.3787 0.0239 0.4480 :VZZ001: EFG INSIDE SPHERE 1 = -8.198366 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034628 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1748 0.0268 2.1248 4.3083 0.0000 1.2782 1.2627 1.1826 2.4513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3695 0.3154 6.0985 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.128809 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803968 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590710.0167 0.0102 0.5305 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5730 0.3162 0.0571 0.4211 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.310086 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425976563 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1749759748 = 26.1807558809 sum_i Sigma_oo(i)*n(i)/2= 81.9622286684 *n/2= 81.987788951 :EORB -0.707470520568 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325979492 Ry :2S 001: 2S -431.308762812 Ry :2PP001: 2P* -406.201397965 Ry :2P 001: 2P -378.143476870 Ry :3S 001: 3S -90.233141675 Ry :3PP001: 3P* -79.700288416 Ry :3P 001: 3P -74.276859637 Ry :3DD001: 3D* -55.807465680 Ry :3D 001: 3D -54.651458283 Ry :4S 001: 4S -16.878404712 Ry :4PP001: 4P* -13.050312756 Ry :4P 001: 4P -11.920156741 Ry :4DD001: 4D* -5.670416714 Ry :4D 001: 4D -5.478350147 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280438732 Ry :2S 002: 2S -59.205088785 Ry :2PP002: 2P* -50.907252326 Ry :2P 002: 2P -49.989833748 Ry :3S 002: 3S -5.873933883 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.838 0.000 0.000 -454.838 :1S 003: 1S -860.107083467 Ry :2S 003: 2S -108.239750420 Ry :2PP003: 2P* -96.596279089 Ry :2P 003: 2P -93.908997574 Ry :3S 003: 3S -12.996943605 Ry :3PP003: 3P* -9.085915548 Ry :3P 003: 3P -8.716874528 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.911922 0.000000 485343.554155 485746.466077 :RTO002: 2 6.070917 0.000000 15302.944710 15309.015626 :RTO003: 3 40.994573 0.000000 36570.168199 36611.162772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503207 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700422 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337423 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0347121 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006862 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003833 :DIS : CHARGE DISTANCE ( 0.0006862 for atom 2 spin 1) 0.0004641 :BIG check (qbig,qrms,qtot) 0.229D-03 0.356D-03 0.464D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66468 DISTAN 0.0001185 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001643 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 0.9475 Expected 0.1655 Next 0.1197 All 0.9495 :INFO : Bounds 0.527D-01 0.200D+00 0.836D+00 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.307 RED 0.948 PRED 0.165 NEXT 0.120 :INFO : DMIXM and Projections 0.527D-01 0.120D+00 :DIRP : |BROYD|= 0.593D-03 |PRATT|= 0.108D-03 ANGLE= 39.8 DEGREES :DIRB : |BROYD|= 0.922D-03 |PRATT|= 0.410D-03 ANGLE= 63.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346726 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988776 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.803 0.000 0.000 122.803 partial forces TOTAL FORCE 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 0.000 122.803 partial forces TOTAL FORCE WITH 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 122.803000000 partial forces ------- Ba122.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 = 0.17811E+00 :EFG001: EFG = -8.26392 *10**21 V / m**2 V20 TOT/SRF= -7.15677 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13196 0.00000 0.00000 4.13196 0.00000 0.00000 0.00000 4.13196 0.00000 0.00000 4.13196 0.00000 0.00000 0.00000 -8.26392 0.00000 0.00000 -8.26392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51031E+00 :EFG002: EFG = 1.00813 *10**21 V / m**2 V20 TOT/SRF= 0.87306 -0.03031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50406 0.00000 0.00000 -0.50406 0.00000 0.00000 0.00000 -0.50406 0.00000 0.00000 -0.50406 0.00000 0.00000 0.00000 1.00813 0.00000 0.00000 1.00813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.36180 *10**21 V / m**2 V20 TOT/SRF= -0.31333 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18090 0.00000 0.00000 0.18090 0.00000 0.00000 0.00000 0.18090 0.00000 0.00000 0.18090 0.00000 0.00000 0.00000 -0.36180 0.00000 0.00000 -0.36180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.435 0.000 0.000 577.435 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119536E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119536E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851842E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851842E-03 :DEN : DENSITY INTEGRALS = -12241.311401 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77964 -0.77964 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51969 -0.77964 -0.74005 v5,v5c,v5x -1.51969 -0.77964 -0.74005 :VZERY:v0,v0c,v0x -1.84197 -1.07959 -0.76238 v5,v5c,v5x -1.84197 -1.07959 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848367 -3.3848367 -3.3798336 -3.3798336 -3.3764631 :EIG00006: -3.3753810 -2.0032578 -2.0032312 -2.0032312 -2.0032212 :EIG00011: -2.0032212 -2.0031951 -2.0023640 -2.0022880 -2.0022371 :EIG00016: -2.0021406 -1.4608109 -0.4017676 -0.3577526 -0.3577526 :EIG00021: -0.3150858 -0.1766499 0.1965376 0.2981153 0.3116238 :EIG00026: 0.3116238 0.3517554 0.3780752 0.3780752 0.4542630 :EIG00031: 0.4582140 0.4969736 0.5174953 0.5174953 0.5408974 :EIG00036: 0.6200103 0.7191504 0.7257811 0.7257811 0.7897466 :EIG00041: 0.8522693 0.8796218 0.9021566 0.9596225 0.9596225 :EIG00046: 0.9784229 1.1288491 1.1331965 1.1331965 1.1676819 :EIG00051: 1.1895832 1.1952228 1.1960085 1.1960085 1.2329282 :EIG00056: 1.2329282 1.2871331 1.4078475 1.4078475 1.4771380 :EIG00061: 1.5350674 1.5642349 1.5783033 1.5904616 1.5904616 :EIG00066: 1.6493013 1.8969038 1.9006792 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303359 0.344902 2.00000000 :BAN00027: 27 0.318663 0.361779 2.00000000 :BAN00028: 28 0.334962 0.394214 2.00000000 :BAN00029: 29 0.367784 0.420090 2.00000000 :BAN00030: 30 0.402477 0.457442 2.00000000 :BAN00031: 31 0.411827 0.497068 2.00000000 :BAN00032: 32 0.425862 0.502814 2.00000000 :BAN00033: 33 0.449744 0.531459 1.94063389 :BAN00034: 34 0.462327 0.532207 1.86431520 :BAN00035: 35 0.479236 0.606033 0.12712722 :BAN00036: 36 0.486115 0.633004 0.06792370 :BAN00037: 37 0.561244 0.719150 0.00000000 :BAN00038: 38 0.568579 0.725781 0.00000000 :BAN00039: 39 0.688547 0.842990 0.00000000 :BAN00040: 40 0.754868 0.907374 0.00000000 :BAN00041: 41 0.839332 0.960795 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3112 0.1990 0.3787 0.0239 0.4480 :VZZ001: EFG INSIDE SPHERE 1 = -8.198132 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1749 0.0268 2.1248 4.3083 0.0000 1.2783 1.2626 1.1826 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: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3695 0.3154 6.0986 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.122810 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803937 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0167 0.0102 0.5305 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5730 0.3162 0.0571 0.4211 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.309700 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425911482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1749759748 = 26.1807558809 sum_i Sigma_oo(i)*n(i)/2= 81.9622286684 *n/2= 81.987788951 :EORB -0.707470520568 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325944231 Ry :2S 001: 2S -431.308728665 Ry :2PP001: 2P* -406.201363518 Ry :2P 001: 2P -378.143442526 Ry :3S 001: 3S -90.233112144 Ry :3PP001: 3P* -79.700258634 Ry :3P 001: 3P -74.276830177 Ry :3DD001: 3D* -55.807435401 Ry :3D 001: 3D -54.651428104 Ry :4S 001: 4S -16.878386087 Ry :4PP001: 4P* -13.050294647 Ry :4P 001: 4P -11.920139280 Ry :4DD001: 4D* -5.670400571 Ry :4D 001: 4D -5.478334205 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280427118 Ry :2S 002: 2S -59.205080711 Ry :2PP002: 2P* -50.907243704 Ry :2P 002: 2P -49.989825179 Ry :3S 002: 3S -5.873938351 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.761 0.000 0.000 -454.761 :1S 003: 1S -860.107089069 Ry :2S 003: 2S -108.239754725 Ry :2PP003: 2P* -96.596283680 Ry :2P 003: 2P -93.909002123 Ry :3S 003: 3S -12.996940961 Ry :3PP003: 3P* -9.085912751 Ry :3P 003: 3P -8.716871553 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.911391 0.000000 485343.552311 485746.463702 :RTO002: 2 6.071012 0.000000 15302.944562 15309.015574 :RTO003: 3 40.994456 0.000000 36570.168162 36611.162618 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502248 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338308 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346726 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005934 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003307 :DIS : CHARGE DISTANCE ( 0.0005934 for atom 2 spin 1) 0.0004071 :BIG check (qbig,qrms,qtot) 0.198D-03 0.310D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66548 DISTAN 0.0000908 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001441 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 0.8233 Expected 0.1197 Next 0.1327 All 0.8694 :INFO : Bounds 0.606D-01 0.200D+00 0.754D+00 0.606D-01 :DIRM : MEMORY 8/8 RESCALE 3.278 RED 0.823 PRED 0.120 NEXT 0.133 :INFO : DMIXM and Projections 0.606D-01 0.133D+00 :DIRP : |BROYD|= 0.794D-04 |PRATT|= 0.948D-04 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.410D-03 ANGLE= 69.9 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988800 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.674 0.000 0.000 122.674 partial forces TOTAL FORCE 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 0.000 122.674 partial forces TOTAL FORCE WITH 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 122.674000000 partial forces ------- Ba122.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 = 0.17810E+00 :EFG001: EFG = -8.26211 *10**21 V / m**2 V20 TOT/SRF= -7.15520 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13106 0.00000 0.00000 4.13106 0.00000 0.00000 0.00000 4.13106 0.00000 0.00000 4.13106 0.00000 0.00000 0.00000 -8.26211 0.00000 0.00000 -8.26211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51031E+00 :EFG002: EFG = 1.00622 *10**21 V / m**2 V20 TOT/SRF= 0.87142 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50311 0.00000 0.00000 -0.50311 0.00000 0.00000 0.00000 -0.50311 0.00000 0.00000 -0.50311 0.00000 0.00000 0.00000 1.00622 0.00000 0.00000 1.00622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.36057 *10**21 V / m**2 V20 TOT/SRF= -0.31226 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18029 0.00000 0.00000 0.18029 0.00000 0.00000 0.00000 0.18029 0.00000 0.00000 0.18029 0.00000 0.00000 0.00000 -0.36057 0.00000 0.00000 -0.36057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.265 0.000 0.000 577.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119232E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047935E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047935E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851848E-03 :DEN : DENSITY INTEGRALS = -12241.311195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77964 -0.77964 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51969 -0.77964 -0.74005 v5,v5c,v5x -1.51969 -0.77964 -0.74005 :VZERY:v0,v0c,v0x -1.84197 -1.07959 -0.76238 v5,v5c,v5x -1.84197 -1.07959 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848377 -3.3848377 -3.3798346 -3.3798346 -3.3764652 :EIG00006: -3.3753832 -2.0032561 -2.0032297 -2.0032297 -2.0032197 :EIG00011: -2.0032197 -2.0031934 -2.0023623 -2.0022866 -2.0022354 :EIG00016: -2.0021392 -1.4608146 -0.4017702 -0.3577558 -0.3577558 :EIG00021: -0.3150846 -0.1766493 0.1965373 0.2981154 0.3116234 :EIG00026: 0.3116234 0.3517554 0.3780755 0.3780755 0.4542614 :EIG00031: 0.4582126 0.4969731 0.5174945 0.5174945 0.5408969 :EIG00036: 0.6200078 0.7191503 0.7257804 0.7257804 0.7897465 :EIG00041: 0.8522674 0.8796211 0.9021568 0.9596215 0.9596215 :EIG00046: 0.9784207 1.1288482 1.1331932 1.1331932 1.1676783 :EIG00051: 1.1895802 1.1952190 1.1960054 1.1960054 1.2329280 :EIG00056: 1.2329280 1.2871317 1.4078461 1.4078461 1.4771383 :EIG00061: 1.5350663 1.5642342 1.5783036 1.5904594 1.5904594 :EIG00066: 1.6492990 1.8969035 1.9006789 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303359 0.344902 2.00000000 :BAN00027: 27 0.318662 0.361779 2.00000000 :BAN00028: 28 0.334962 0.394214 2.00000000 :BAN00029: 29 0.367785 0.420090 2.00000000 :BAN00030: 30 0.402477 0.457440 2.00000000 :BAN00031: 31 0.411827 0.497068 2.00000000 :BAN00032: 32 0.425861 0.502813 2.00000000 :BAN00033: 33 0.449743 0.531458 1.94063341 :BAN00034: 34 0.462326 0.532206 1.86431734 :BAN00035: 35 0.479235 0.606031 0.12712734 :BAN00036: 36 0.486114 0.633003 0.06792191 :BAN00037: 37 0.561243 0.719150 0.00000000 :BAN00038: 38 0.568578 0.725780 0.00000000 :BAN00039: 39 0.688544 0.842989 0.00000000 :BAN00040: 40 0.754867 0.907372 0.00000000 :BAN00041: 41 0.839330 0.960793 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3112 0.1990 0.3787 0.0239 0.4480 :VZZ001: EFG INSIDE SPHERE 1 = -8.198157 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1749 0.0268 2.1248 4.3083 0.0000 1.2783 1.2626 1.1826 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: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3695 0.3154 6.0986 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.122485 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0167 0.0102 0.5305 1.0602 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5729 0.3162 0.0571 0.4211 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.309673 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425927219 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1749759748 = 26.1807558809 sum_i Sigma_oo(i)*n(i)/2= 81.9622286684 *n/2= 81.987788951 :EORB -0.707470520568 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325949144 Ry :2S 001: 2S -431.308733291 Ry :2PP001: 2P* -406.201368188 Ry :2P 001: 2P -378.143447180 Ry :3S 001: 3S -90.233116671 Ry :3PP001: 3P* -79.700263164 Ry :3P 001: 3P -74.276834709 Ry :3DD001: 3D* -55.807439923 Ry :3D 001: 3D -54.651432626 Ry :4S 001: 4S -16.878390885 Ry :4PP001: 4P* -13.050299448 Ry :4P 001: 4P -11.920144088 Ry :4DD001: 4D* -5.670405352 Ry :4D 001: 4D -5.478338984 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280430076 Ry :2S 002: 2S -59.205083057 Ry :2PP002: 2P* -50.907246148 Ry :2P 002: 2P -49.989827614 Ry :3S 002: 3S -5.873939830 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.666 0.000 0.000 -454.666 :1S 003: 1S -860.107085697 Ry :2S 003: 2S -108.239752251 Ry :2PP003: 2P* -96.596281055 Ry :2P 003: 2P -93.908999518 Ry :3S 003: 3S -12.996939409 Ry :3PP003: 3P* -9.085911182 Ry :3P 003: 3P -8.716869986 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.911659 0.000000 485343.552322 485746.463981 :RTO002: 2 6.071011 0.000000 15302.944614 15309.015624 :RTO003: 3 40.994410 0.000000 36570.168035 36611.162445 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2502208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338363 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031228 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001940 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005868 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003195 :DIS : CHARGE DISTANCE ( 0.0005868 for atom 2 spin 1) 0.0004013 :BIG check (qbig,qrms,qtot) 0.196D-03 0.305D-03 0.401D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66558 DISTAN 0.0000880 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001420 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 0.9775 Expected 0.1327 Next 0.1043 All 0.9846 :INFO : Bounds 0.616D-01 0.200D+00 0.958D+00 0.616D-01 :DIRM : MEMORY 8/8 RESCALE 3.252 RED 0.978 PRED 0.133 NEXT 0.104 :INFO : DMIXM and Projections 0.616D-01 0.104D+00 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.926D-04 ANGLE= 50.3 DEGREES :DIRB : |BROYD|= 0.264D-03 |PRATT|= 0.410D-03 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553067 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988801 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.599 0.000 0.000 122.599 partial forces TOTAL FORCE 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 0.000 122.599 partial forces TOTAL FORCE WITH 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 122.599000000 partial forces ------- Ba122.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 = 0.17810E+00 :EFG001: EFG = -8.25917 *10**21 V / m**2 V20 TOT/SRF= -7.15265 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12959 0.00000 0.00000 4.12959 0.00000 0.00000 0.00000 4.12959 0.00000 0.00000 4.12959 0.00000 0.00000 0.00000 -8.25917 0.00000 0.00000 -8.25917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51031E+00 :EFG002: EFG = 1.00390 *10**21 V / m**2 V20 TOT/SRF= 0.86940 -0.03030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50195 0.00000 0.00000 -0.50195 0.00000 0.00000 0.00000 -0.50195 0.00000 0.00000 -0.50195 0.00000 0.00000 0.00000 1.00390 0.00000 0.00000 1.00390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.35681 *10**21 V / m**2 V20 TOT/SRF= -0.30901 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17840 0.00000 0.00000 0.17840 0.00000 0.00000 0.00000 0.17840 0.00000 0.00000 0.17840 0.00000 0.00000 0.00000 -0.35681 0.00000 0.00000 -0.35681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.223 0.000 0.000 577.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118442E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118442E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047667E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852184E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3852184E-03 :DEN : DENSITY INTEGRALS = -12241.311579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77964 -0.77964 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51969 -0.77964 -0.74005 v5,v5c,v5x -1.51969 -0.77964 -0.74005 :VZERY:v0,v0c,v0x -1.84197 -1.07959 -0.76238 v5,v5c,v5x -1.84197 -1.07959 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848426 -3.3848426 -3.3798394 -3.3798394 -3.3764764 :EIG00006: -3.3753943 -2.0032459 -2.0032203 -2.0032203 -2.0032103 :EIG00011: -2.0032103 -2.0031832 -2.0023522 -2.0022775 -2.0022253 :EIG00016: -2.0021301 -1.4608148 -0.4017706 -0.3577554 -0.3577554 :EIG00021: -0.3150849 -0.1766488 0.1965354 0.2981126 0.3116182 :EIG00026: 0.3116182 0.3517513 0.3780723 0.3780723 0.4542543 :EIG00031: 0.4582038 0.4969689 0.5174886 0.5174886 0.5408927 :EIG00036: 0.6200061 0.7191494 0.7257781 0.7257781 0.7897449 :EIG00041: 0.8522656 0.8796169 0.9021538 0.9596209 0.9596209 :EIG00046: 0.9784217 1.1288443 1.1331928 1.1331928 1.1676779 :EIG00051: 1.1895783 1.1952183 1.1960045 1.1960045 1.2329273 :EIG00056: 1.2329273 1.2871298 1.4078443 1.4078443 1.4771369 :EIG00061: 1.5350646 1.5642328 1.5783015 1.5904571 1.5904571 :EIG00066: 1.6492964 1.8969004 1.9006761 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303354 0.344901 2.00000000 :BAN00027: 27 0.318658 0.361777 2.00000000 :BAN00028: 28 0.334958 0.394208 2.00000000 :BAN00029: 29 0.367781 0.420084 2.00000000 :BAN00030: 30 0.402472 0.457432 2.00000000 :BAN00031: 31 0.411821 0.497064 2.00000000 :BAN00032: 32 0.425856 0.502811 2.00000000 :BAN00033: 33 0.449736 0.531452 1.94063550 :BAN00034: 34 0.462318 0.532200 1.86432150 :BAN00035: 35 0.479227 0.606028 0.12712095 :BAN00036: 36 0.486108 0.633001 0.06790985 :BAN00037: 37 0.561237 0.719149 0.00000000 :BAN00038: 38 0.568573 0.725778 0.00000000 :BAN00039: 39 0.688542 0.842986 0.00000000 :BAN00040: 40 0.754866 0.907370 0.00000000 :BAN00041: 41 0.839329 0.960793 0.00000000 Energy to separate low and high energystates: 0.12962 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00829 :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 = 0.60084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2043 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0339 0.3059 0.1874 0.3112 0.1990 0.3787 0.0239 0.4480 :VZZ001: EFG INSIDE SPHERE 1 = -8.198007 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1750 0.0268 2.1248 4.3083 0.0000 1.2783 1.2626 1.1826 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3409 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3695 0.3154 6.0986 0.4393 0.0205 0.3562 :VZZ002: EFG INSIDE SPHERE 2 = 1.120448 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0167 0.0102 0.5305 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3129 1.5729 0.3162 0.0571 0.4211 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.309672 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.425926267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1749759748 = 26.1807558809 sum_i Sigma_oo(i)*n(i)/2= 81.9622286684 *n/2= 81.987788951 :EORB -0.707470520568 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325951584 Ry :2S 001: 2S -431.308735164 Ry :2PP001: 2P* -406.201370174 Ry :2P 001: 2P -378.143449128 Ry :3S 001: 3S -90.233117831 Ry :3PP001: 3P* -79.700264357 Ry :3P 001: 3P -74.276835875 Ry :3DD001: 3D* -55.807441161 Ry :3D 001: 3D -54.651433854 Ry :4S 001: 4S -16.878391833 Ry :4PP001: 4P* -13.050300395 Ry :4P 001: 4P -11.920145031 Ry :4DD001: 4D* -5.670406269 Ry :4D 001: 4D -5.478339898 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280433989 Ry :2S 002: 2S -59.205087181 Ry :2PP002: 2P* -50.907250215 Ry :2P 002: 2P -49.989831688 Ry :3S 002: 3S -5.873946687 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.643 0.000 0.000 -454.643 :1S 003: 1S -860.107064284 Ry :2S 003: 2S -108.239734291 Ry :2PP003: 2P* -96.596262456 Ry :2P 003: 2P -93.908981003 Ry :3S 003: 3S -12.996929237 Ry :3PP003: 3P* -9.085901070 Ry :3P 003: 3P -8.716860012 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.911661 0.000000 485343.552451 485746.464113 :RTO002: 2 6.071058 0.000000 15302.944608 15309.015665 :RTO003: 3 40.994264 0.000000 36570.167561 36611.161825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2501782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0700208 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338835 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553067 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0346631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002857 :DIS : CHARGE DISTANCE ( 0.0005484 for atom 2 spin 1) 0.0003713 :BIG check (qbig,qrms,qtot) 0.183D-03 0.283D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66578 DISTAN 0.0000808 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0001323 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 0.9251 Expected 0.1043 Next 0.2887 All 0.9311 :INFO : Bounds 0.661D-01 0.200D+00 0.346D+00 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 3.451 RED 0.925 PRED 0.104 NEXT 0.289 :INFO : DMIXM and Projections 0.661D-01 0.289D+00 :DIRP : |BROYD|= 0.154D-02 |PRATT|= 0.969D-04 ANGLE= 48.4 DEGREES :DIRB : |BROYD|= 0.254D-02 |PRATT|= 0.411D-03 ANGLE= 58.5 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698203 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345633 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028803 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988810 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.580 0.000 0.000 122.580 partial forces TOTAL FORCE 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 0.000 122.580 partial forces TOTAL FORCE WITH 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 122.580000000 partial forces ------- Ba122.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 = 0.17817E+00 :EFG001: EFG = -8.23891 *10**21 V / m**2 V20 TOT/SRF= -7.13510 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11945 0.00000 0.00000 4.11945 0.00000 0.00000 0.00000 4.11945 0.00000 0.00000 4.11945 0.00000 0.00000 0.00000 -8.23891 0.00000 0.00000 -8.23891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51022E+00 :EFG002: EFG = 1.00009 *10**21 V / m**2 V20 TOT/SRF= 0.86611 -0.03019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50005 0.00000 0.00000 -0.50005 0.00000 0.00000 0.00000 -0.50005 0.00000 0.00000 -0.50005 0.00000 0.00000 0.00000 1.00009 0.00000 0.00000 1.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.32685 *10**21 V / m**2 V20 TOT/SRF= -0.28306 -0.00702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16342 0.00000 0.00000 0.16342 0.00000 0.00000 0.00000 0.16342 0.00000 0.00000 0.16342 0.00000 0.00000 0.00000 -0.32685 0.00000 0.00000 -0.32685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.645 0.000 0.000 578.645 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113623E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113623E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044246E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855579E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855579E-03 :DEN : DENSITY INTEGRALS = -12241.317898 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77955 -0.77955 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51964 -0.77955 -0.74008 v5,v5c,v5x -1.51964 -0.77955 -0.74008 :VZERY:v0,v0c,v0x -1.84200 -1.07959 -0.76241 v5,v5c,v5x -1.84200 -1.07959 -0.76241 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848851 -3.3848851 -3.3798819 -3.3798819 -3.3766218 :EIG00006: -3.3755398 -2.0032066 -2.0031861 -2.0031861 -2.0031761 :EIG00011: -2.0031761 -2.0031440 -2.0023128 -2.0022450 -2.0021859 :EIG00016: -2.0020976 -1.4607390 -0.4017249 -0.3576770 -0.3576770 :EIG00021: -0.3151097 -0.1766549 0.1965229 0.2980849 0.3115447 :EIG00026: 0.3115447 0.3517081 0.3780204 0.3780204 0.4541737 :EIG00031: 0.4580895 0.4969323 0.5174136 0.5174136 0.5408571 :EIG00036: 0.6200421 0.7191445 0.7257507 0.7257507 0.7897314 :EIG00041: 0.8522815 0.8795713 0.9021192 0.9596429 0.9596429 :EIG00046: 0.9784919 1.1288024 1.1332647 1.1332647 1.1677535 :EIG00051: 1.1896210 1.1952883 1.1960630 1.1960630 1.2329233 :EIG00056: 1.2329233 1.2871395 1.4078608 1.4078608 1.4771223 :EIG00061: 1.5350739 1.5642287 1.5782721 1.5904787 1.5904787 :EIG00066: 1.6493174 1.8968704 1.9006539 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303283 0.344876 2.00000000 :BAN00027: 27 0.318598 0.361746 2.00000000 :BAN00028: 28 0.334900 0.394127 2.00000000 :BAN00029: 29 0.367733 0.420023 2.00000000 :BAN00030: 30 0.402413 0.457320 2.00000000 :BAN00031: 31 0.411740 0.497027 2.00000000 :BAN00032: 32 0.425802 0.502805 2.00000000 :BAN00033: 33 0.449651 0.531379 1.94070753 :BAN00034: 34 0.462223 0.532127 1.86448249 :BAN00035: 35 0.479125 0.606012 0.12706378 :BAN00036: 36 0.486045 0.632992 0.06776518 :BAN00037: 37 0.561175 0.719144 0.00000000 :BAN00038: 38 0.568514 0.725751 0.00000000 :BAN00039: 39 0.688569 0.842971 0.00000000 :BAN00040: 40 0.754893 0.907402 0.00000000 :BAN00041: 41 0.839361 0.960820 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60078 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0388 0.0461 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3059 0.1874 0.3112 0.1989 0.3786 0.0239 0.4480 :VZZ001: EFG INSIDE SPHERE 1 = -8.195832 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035402 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4332 6.1755 0.0268 2.1248 4.3084 0.0000 1.2786 1.2624 1.1824 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: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3696 0.3153 6.0992 0.4393 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.086243 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803739 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0167 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3128 1.5728 0.3162 0.0571 0.4210 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.309428 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426992806 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1749759748 = 26.1807558809 sum_i Sigma_oo(i)*n(i)/2= 81.9622286684 *n/2= 81.987788951 :EORB -0.707470520568 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325816102 Ry :2S 001: 2S -431.308602237 Ry :2PP001: 2P* -406.201236659 Ry :2P 001: 2P -378.143315818 Ry :3S 001: 3S -90.232993032 Ry :3PP001: 3P* -79.700139124 Ry :3P 001: 3P -74.276711197 Ry :3DD001: 3D* -55.807315096 Ry :3D 001: 3D -54.651307964 Ry :4S 001: 4S -16.878286469 Ry :4PP001: 4P* -13.050196032 Ry :4P 001: 4P -11.920041895 Ry :4DD001: 4D* -5.670305894 Ry :4D 001: 4D -5.478239934 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280421019 Ry :2S 002: 2S -59.205097106 Ry :2PP002: 2P* -50.907256430 Ry :2P 002: 2P -49.989838253 Ry :3S 002: 3S -5.874021405 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.468 0.000 0.000 -455.468 :1S 003: 1S -860.106975062 Ry :2S 003: 2S -108.239660207 Ry :2PP003: 2P* -96.596185509 Ry :2P 003: 2P -93.908904427 Ry :3S 003: 3S -12.996890800 Ry :3PP003: 3P* -9.085862891 Ry :3P 003: 3P -8.716822457 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906075 0.000000 485343.549049 485746.455125 :RTO002: 2 6.071741 0.000000 15302.943557 15309.015298 :RTO003: 3 40.993771 0.000000 36570.164900 36611.158671 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2494755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697998 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345156 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698203 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345633 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028803 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000553 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000768 :DIS : CHARGE DISTANCE ( 0.0000768 for atom 3 spin 1) 0.0000614 :BIG check (qbig,qrms,qtot) 0.256D-04 0.444D-04 0.614D-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 15.66768 DISTAN 0.0000467 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000303 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 0.4395 Expected 0.2887 Next 0.9841 All 0.2586 :INFO : Bounds 0.132D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.285 RED 0.439 PRED 0.289 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.818D-04 ANGLE= 17.1 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.163D-03 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345608 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.988950 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.177 0.000 0.000 123.177 partial forces TOTAL FORCE 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 0.000 123.177 partial forces TOTAL FORCE WITH 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 123.177000000 partial forces ------- Ba122.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 = 0.17816E+00 :EFG001: EFG = -8.24001 *10**21 V / m**2 V20 TOT/SRF= -7.13605 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12000 0.00000 0.00000 4.12000 0.00000 0.00000 0.00000 4.12000 0.00000 0.00000 4.12000 0.00000 0.00000 0.00000 -8.24001 0.00000 0.00000 -8.24001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51022E+00 :EFG002: EFG = 1.00419 *10**21 V / m**2 V20 TOT/SRF= 0.86966 -0.03018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50210 0.00000 0.00000 -0.50210 0.00000 0.00000 0.00000 -0.50210 0.00000 0.00000 -0.50210 0.00000 0.00000 0.00000 1.00419 0.00000 0.00000 1.00419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.32596 *10**21 V / m**2 V20 TOT/SRF= -0.28229 -0.00702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16298 0.00000 0.00000 0.16298 0.00000 0.00000 0.00000 0.16298 0.00000 0.00000 0.16298 0.00000 0.00000 0.00000 -0.32596 0.00000 0.00000 -0.32596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.615 0.000 0.000 578.615 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114014E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044412E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855774E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855774E-03 :DEN : DENSITY INTEGRALS = -12241.317695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77956 -0.77956 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51964 -0.77956 -0.74008 v5,v5c,v5x -1.51964 -0.77956 -0.74008 :VZERY:v0,v0c,v0x -1.84199 -1.07959 -0.76240 v5,v5c,v5x -1.84199 -1.07959 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848798 -3.3848798 -3.3798765 -3.3798765 -3.3766258 :EIG00006: -3.3755438 -2.0032038 -2.0031837 -2.0031837 -2.0031737 :EIG00011: -2.0031737 -2.0031411 -2.0023099 -2.0022429 -2.0021830 :EIG00016: -2.0020955 -1.4607406 -0.4017257 -0.3576786 -0.3576786 :EIG00021: -0.3151077 -0.1766529 0.1965233 0.2980885 0.3115455 :EIG00026: 0.3115455 0.3517136 0.3780219 0.3780219 0.4541719 :EIG00031: 0.4580874 0.4969383 0.5174141 0.5174141 0.5408633 :EIG00036: 0.6200411 0.7191459 0.7257514 0.7257514 0.7897321 :EIG00041: 0.8522811 0.8795708 0.9021216 0.9596428 0.9596428 :EIG00046: 0.9784902 1.1288016 1.1332625 1.1332625 1.1677513 :EIG00051: 1.1896193 1.1952860 1.1960612 1.1960612 1.2329245 :EIG00056: 1.2329245 1.2871388 1.4078605 1.4078605 1.4771228 :EIG00061: 1.5350736 1.5642288 1.5782743 1.5904774 1.5904774 :EIG00066: 1.6493161 1.8968704 1.9006543 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303284 0.344876 2.00000000 :BAN00027: 27 0.318599 0.361748 2.00000000 :BAN00028: 28 0.334902 0.394127 2.00000000 :BAN00029: 29 0.367734 0.420027 2.00000000 :BAN00030: 30 0.402414 0.457319 2.00000000 :BAN00031: 31 0.411741 0.497033 2.00000000 :BAN00032: 32 0.425803 0.502805 2.00000000 :BAN00033: 33 0.449652 0.531380 1.94070093 :BAN00034: 34 0.462222 0.532128 1.86448800 :BAN00035: 35 0.479125 0.606012 0.12705702 :BAN00036: 36 0.486047 0.632992 0.06775405 :BAN00037: 37 0.561177 0.719146 0.00000000 :BAN00038: 38 0.568517 0.725751 0.00000000 :BAN00039: 39 0.688569 0.842971 0.00000000 :BAN00040: 40 0.754893 0.907401 0.00000000 :BAN00041: 41 0.839361 0.960820 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072294 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1989 0.3783 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.200240 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034747 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1749 0.0268 2.1248 4.3083 0.0000 1.2788 1.2646 1.1825 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3695 0.3153 6.0985 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.202168 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803845 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590510.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3127 1.5728 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.290903 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427245610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027788687 = 26.1844014941 sum_i Sigma_oo(i)*n(i)/2= 81.9850462939 *n/2= 81.9850399775 :EORB -0.702979478508 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325829076 Ry :2S 001: 2S -431.308614374 Ry :2PP001: 2P* -406.201249003 Ry :2P 001: 2P -378.143328092 Ry :3S 001: 3S -90.233002750 Ry :3PP001: 3P* -79.700148967 Ry :3P 001: 3P -74.276720894 Ry :3DD001: 3D* -55.807325177 Ry :3D 001: 3D -54.651317997 Ry :4S 001: 4S -16.878291952 Ry :4PP001: 4P* -13.050201336 Ry :4P 001: 4P -11.920046968 Ry :4DD001: 4D* -5.670310507 Ry :4D 001: 4D -5.478244475 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280417321 Ry :2S 002: 2S -59.205093706 Ry :2PP002: 2P* -50.907252961 Ry :2P 002: 2P -49.989834789 Ry :3S 002: 3S -5.874019120 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.444 0.000 0.000 -455.444 :1S 003: 1S -860.106978522 Ry :2S 003: 2S -108.239661907 Ry :2PP003: 2P* -96.596187566 Ry :2P 003: 2P -93.908906438 Ry :3S 003: 3S -12.996888238 Ry :3PP003: 3P* -9.085860339 Ry :3P 003: 3P -8.716819849 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905138 0.000000 485343.549827 485746.454965 :RTO002: 2 6.072289 0.000000 15302.943498 15309.015788 :RTO003: 3 40.994582 0.000000 36570.165148 36611.159729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338611 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345608 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000830 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001506 :DIS : CHARGE DISTANCE ( 0.0007174 for atom 2 spin 1) 0.0003638 :BIG check (qbig,qrms,qtot) 0.239D-03 0.329D-03 0.364D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66754 DISTAN 0.0000737 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002378 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 5.6524 Expected 0.9841 Next 0.1439 All 6.7488 :INFO : Bounds 0.508D-01 0.200D+00 0.695D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.428 RED 5.652 PRED 0.984 NEXT 0.144 :INFO : DMIXM and Projections 0.508D-01 0.144D+00 :DIRP : |BROYD|= 0.812D-04 |PRATT|= 0.674D-04 ANGLE= 111.4 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.556D-03 ANGLE= 71.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345577 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984824 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.171 0.000 0.000 123.171 partial forces TOTAL FORCE 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 0.000 123.171 partial forces TOTAL FORCE WITH 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 123.171000000 partial forces ------- Ba122.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 = 0.17817E+00 :EFG001: EFG = -8.23976 *10**21 V / m**2 V20 TOT/SRF= -7.13584 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11988 0.00000 0.00000 4.11988 0.00000 0.00000 0.00000 4.11988 0.00000 0.00000 4.11988 0.00000 0.00000 0.00000 -8.23976 0.00000 0.00000 -8.23976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51022E+00 :EFG002: EFG = 1.00415 *10**21 V / m**2 V20 TOT/SRF= 0.86962 -0.03018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50207 0.00000 0.00000 -0.50207 0.00000 0.00000 0.00000 -0.50207 0.00000 0.00000 -0.50207 0.00000 0.00000 0.00000 1.00415 0.00000 0.00000 1.00415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.32574 *10**21 V / m**2 V20 TOT/SRF= -0.28210 -0.00702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16287 0.00000 0.00000 0.16287 0.00000 0.00000 0.00000 0.16287 0.00000 0.00000 0.16287 0.00000 0.00000 0.00000 -0.32574 0.00000 0.00000 -0.32574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.792 0.000 0.000 578.792 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113932E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113932E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044257E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855887E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855887E-03 :DEN : DENSITY INTEGRALS = -12241.318185 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77955 -0.77955 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51964 -0.77955 -0.74008 v5,v5c,v5x -1.51964 -0.77955 -0.74008 :VZERY:v0,v0c,v0x -1.84200 -1.07959 -0.76240 v5,v5c,v5x -1.84200 -1.07959 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848838 -3.3848838 -3.3798805 -3.3798805 -3.3766318 :EIG00006: -3.3755498 -2.0032008 -2.0031806 -2.0031806 -2.0031706 :EIG00011: -2.0031706 -2.0031381 -2.0023069 -2.0022398 -2.0021800 :EIG00016: -2.0020924 -1.4607357 -0.4017224 -0.3576741 -0.3576741 :EIG00021: -0.3151085 -0.1766529 0.1965235 0.2980868 0.3115423 :EIG00026: 0.3115423 0.3517102 0.3780196 0.3780196 0.4541690 :EIG00031: 0.4580829 0.4969348 0.5174108 0.5174108 0.5408596 :EIG00036: 0.6200437 0.7191460 0.7257502 0.7257502 0.7897323 :EIG00041: 0.8522827 0.8795695 0.9021199 0.9596444 0.9596444 :EIG00046: 0.9784940 1.1288009 1.1332673 1.1332673 1.1677565 :EIG00051: 1.1896230 1.1952913 1.1960656 1.1960656 1.2329249 :EIG00056: 1.2329249 1.2871404 1.4078625 1.4078625 1.4771227 :EIG00061: 1.5350752 1.5642298 1.5782730 1.5904799 1.5904799 :EIG00066: 1.6493187 1.8968702 1.9006544 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303281 0.344876 2.00000000 :BAN00027: 27 0.318597 0.361747 2.00000000 :BAN00028: 28 0.334899 0.394124 2.00000000 :BAN00029: 29 0.367732 0.420023 2.00000000 :BAN00030: 30 0.402412 0.457314 2.00000000 :BAN00031: 31 0.411737 0.497029 2.00000000 :BAN00032: 32 0.425801 0.502805 2.00000000 :BAN00033: 33 0.449648 0.531376 1.94070556 :BAN00034: 34 0.462218 0.532124 1.86449063 :BAN00035: 35 0.479120 0.606012 0.12705498 :BAN00036: 36 0.486044 0.632992 0.06774884 :BAN00037: 37 0.561173 0.719146 0.00000000 :BAN00038: 38 0.568513 0.725750 0.00000000 :BAN00039: 39 0.688571 0.842970 0.00000000 :BAN00040: 40 0.754895 0.907404 0.00000000 :BAN00041: 41 0.839363 0.960822 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00822 :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 = 0.60082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1989 0.3783 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.200178 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034784 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1749 0.0268 2.1248 4.3083 0.0000 1.2788 1.2646 1.1825 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3695 0.3153 6.0986 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.201409 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590510.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3127 1.5728 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.290788 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427272188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027788687 = 26.1844014941 sum_i Sigma_oo(i)*n(i)/2= 81.9850462939 *n/2= 81.9850399775 :EORB -0.702979478508 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325818330 Ry :2S 001: 2S -431.308603900 Ry :2PP001: 2P* -406.201238476 Ry :2P 001: 2P -378.143317584 Ry :3S 001: 3S -90.232992876 Ry :3PP001: 3P* -79.700139059 Ry :3P 001: 3P -74.276711030 Ry :3DD001: 3D* -55.807315212 Ry :3D 001: 3D -54.651308045 Ry :4S 001: 4S -16.878283780 Ry :4PP001: 4P* -13.050193266 Ry :4P 001: 4P -11.920039019 Ry :4DD001: 4D* -5.670302855 Ry :4D 001: 4D -5.478236866 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280421947 Ry :2S 002: 2S -59.205098772 Ry :2PP002: 2P* -50.907257991 Ry :2P 002: 2P -49.989839823 Ry :3S 002: 3S -5.874023851 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.552 0.000 0.000 -455.552 :1S 003: 1S -860.106970337 Ry :2S 003: 2S -108.239654694 Ry :2PP003: 2P* -96.596180130 Ry :2P 003: 2P -93.908899031 Ry :3S 003: 3S -12.996884962 Ry :3PP003: 3P* -9.085857104 Ry :3P 003: 3P -8.716816691 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.904714 0.000000 485343.549518 485746.454232 :RTO002: 2 6.072312 0.000000 15302.943513 15309.015824 :RTO003: 3 40.994575 0.000000 36570.164993 36611.159569 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698874 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345577 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001478 :DIS : CHARGE DISTANCE ( 0.0006876 for atom 2 spin 1) 0.0003498 :BIG check (qbig,qrms,qtot) 0.229D-03 0.316D-03 0.350D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66765 DISTAN 0.0000755 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002321 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 1.0008 Expected 0.1439 Next 0.1121 All 0.9767 :INFO : Bounds 0.520D-01 0.200D+00 0.892D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.545 RED 1.001 PRED 0.144 NEXT 0.112 :INFO : DMIXM and Projections 0.520D-01 0.112D+00 :DIRP : |BROYD|= 0.280D-03 |PRATT|= 0.731D-04 ANGLE= 67.5 DEGREES :DIRB : |BROYD|= 0.583D-03 |PRATT|= 0.556D-03 ANGLE= 101.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345550 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984832 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.240 0.000 0.000 123.240 partial forces TOTAL FORCE 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 0.000 123.240 partial forces TOTAL FORCE WITH 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 123.240000000 partial forces ------- Ba122.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 = 0.17816E+00 :EFG001: EFG = -8.23919 *10**21 V / m**2 V20 TOT/SRF= -7.13535 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.11960 0.00000 0.00000 4.11960 0.00000 0.00000 0.00000 4.11960 0.00000 0.00000 4.11960 0.00000 0.00000 0.00000 -8.23919 0.00000 0.00000 -8.23919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51022E+00 :EFG002: EFG = 1.00736 *10**21 V / m**2 V20 TOT/SRF= 0.87240 -0.03016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50368 0.00000 0.00000 -0.50368 0.00000 0.00000 0.00000 -0.50368 0.00000 0.00000 -0.50368 0.00000 0.00000 0.00000 1.00736 0.00000 0.00000 1.00736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.32104 *10**21 V / m**2 V20 TOT/SRF= -0.27803 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16052 0.00000 0.00000 0.16052 0.00000 0.00000 0.00000 0.16052 0.00000 0.00000 0.16052 0.00000 0.00000 0.00000 -0.32104 0.00000 0.00000 -0.32104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.338 0.000 0.000 578.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113871E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044721E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856268E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856268E-03 :DEN : DENSITY INTEGRALS = -12241.317188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77956 -0.77956 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51964 -0.77956 -0.74008 v5,v5c,v5x -1.51964 -0.77956 -0.74008 :VZERY:v0,v0c,v0x -1.84199 -1.07959 -0.76240 v5,v5c,v5x -1.84199 -1.07959 -0.76240 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848743 -3.3848743 -3.3798711 -3.3798711 -3.3766344 :EIG00006: -3.3755524 -2.0031912 -2.0031729 -2.0031729 -2.0031629 :EIG00011: -2.0031629 -2.0031285 -2.0022973 -2.0022327 -2.0021704 :EIG00016: -2.0020853 -1.4607487 -0.4017312 -0.3576858 -0.3576858 :EIG00021: -0.3151046 -0.1766499 0.1965212 0.2980910 0.3115447 :EIG00026: 0.3115447 0.3517190 0.3780229 0.3780229 0.4541658 :EIG00031: 0.4580813 0.4969442 0.5174123 0.5174123 0.5408699 :EIG00036: 0.6200348 0.7191462 0.7257514 0.7257514 0.7897309 :EIG00041: 0.8522767 0.8795668 0.9021224 0.9596396 0.9596396 :EIG00046: 0.9784845 1.1287974 1.1332530 1.1332530 1.1677411 :EIG00051: 1.1896102 1.1952755 1.1960520 1.1960520 1.2329244 :EIG00056: 1.2329244 1.2871338 1.4078548 1.4078548 1.4771216 :EIG00061: 1.5350685 1.5642260 1.5782761 1.5904697 1.5904697 :EIG00066: 1.6493081 1.8968669 1.9006508 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303284 0.344877 2.00000000 :BAN00027: 27 0.318600 0.361751 2.00000000 :BAN00028: 28 0.334904 0.394125 2.00000000 :BAN00029: 29 0.367736 0.420029 2.00000000 :BAN00030: 30 0.402414 0.457313 2.00000000 :BAN00031: 31 0.411739 0.497039 2.00000000 :BAN00032: 32 0.425803 0.502802 2.00000000 :BAN00033: 33 0.449650 0.531378 1.94069670 :BAN00034: 34 0.462219 0.532126 1.86450843 :BAN00035: 35 0.479123 0.606009 0.12705305 :BAN00036: 36 0.486047 0.632992 0.06774181 :BAN00037: 37 0.561178 0.719146 0.00000000 :BAN00038: 38 0.568519 0.725751 0.00000000 :BAN00039: 39 0.688563 0.842968 0.00000000 :BAN00040: 40 0.754889 0.907396 0.00000000 :BAN00041: 41 0.839356 0.960817 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1989 0.3783 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.200146 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1749 0.0268 2.1248 4.3083 0.0000 1.2788 1.2645 1.1825 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3695 0.3153 6.0985 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.197973 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803825 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3127 1.5728 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.291380 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.427051884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027788687 = 26.1844014941 sum_i Sigma_oo(i)*n(i)/2= 81.9850462939 *n/2= 81.9850399775 :EORB -0.702979478508 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325865100 Ry :2S 001: 2S -431.308648276 Ry :2PP001: 2P* -406.201283385 Ry :2P 001: 2P -378.143362310 Ry :3S 001: 3S -90.233031496 Ry :3PP001: 3P* -79.700177979 Ry :3P 001: 3P -74.276749596 Ry :3DD001: 3D* -55.807354675 Ry :3D 001: 3D -54.651347393 Ry :4S 001: 4S -16.878311508 Ry :4PP001: 4P* -13.050220466 Ry :4P 001: 4P -11.920065561 Ry :4DD001: 4D* -5.670327933 Ry :4D 001: 4D -5.478261727 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280411812 Ry :2S 002: 2S -59.205087813 Ry :2PP002: 2P* -50.907247001 Ry :2P 002: 2P -49.989828838 Ry :3S 002: 3S -5.874018057 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.260 0.000 0.000 -455.260 :1S 003: 1S -860.106969011 Ry :2S 003: 2S -108.239652511 Ry :2PP003: 2P* -96.596178257 Ry :2P 003: 2P -93.908897118 Ry :3S 003: 3S -12.996876450 Ry :3PP003: 3P* -9.085848596 Ry :3P 003: 3P -8.716808086 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905909 0.000000 485343.551579 485746.457488 :RTO002: 2 6.072319 0.000000 15302.943384 15309.015703 :RTO003: 3 40.994304 0.000000 36570.165202 36611.159506 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338569 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030166 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345550 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000758 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007316 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001083 :DIS : CHARGE DISTANCE ( 0.0007316 for atom 2 spin 1) 0.0003511 :BIG check (qbig,qrms,qtot) 0.244D-03 0.332D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66736 DISTAN 0.0000693 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002390 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 0.9752 Expected 0.1121 Next 0.0724 All 1.0278 :INFO : Bounds 0.506D-01 0.200D+00 0.138D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.686 RED 0.975 PRED 0.112 NEXT 0.072 :INFO : DMIXM and Projections 0.506D-01 0.724D-01 :DIRP : |BROYD|= 0.244D-03 |PRATT|= 0.679D-04 ANGLE= 79.9 DEGREES :DIRB : |BROYD|= 0.463D-03 |PRATT|= 0.556D-03 ANGLE= 105.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984821 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.078 0.000 0.000 123.078 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 0.000 123.078 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 123.078000000 partial forces ------- Ba122.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 = 0.17816E+00 :EFG001: EFG = -8.24064 *10**21 V / m**2 V20 TOT/SRF= -7.13660 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12032 0.00000 0.00000 4.12032 0.00000 0.00000 0.00000 4.12032 0.00000 0.00000 4.12032 0.00000 0.00000 0.00000 -8.24064 0.00000 0.00000 -8.24064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51022E+00 :EFG002: EFG = 1.01166 *10**21 V / m**2 V20 TOT/SRF= 0.87612 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50583 0.00000 0.00000 -0.50583 0.00000 0.00000 0.00000 -0.50583 0.00000 0.00000 -0.50583 0.00000 0.00000 0.00000 1.01166 0.00000 0.00000 1.01166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32170 *10**21 V / m**2 V20 TOT/SRF= -0.27860 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16085 0.00000 0.00000 0.16085 0.00000 0.00000 0.00000 0.16085 0.00000 0.00000 0.16085 0.00000 0.00000 0.00000 -0.32170 0.00000 0.00000 -0.32170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.124 0.000 0.000 578.124 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115238E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115238E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045497E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856206E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3856206E-03 :DEN : DENSITY INTEGRALS = -12241.316555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51964 -0.77957 -0.74007 v5,v5c,v5x -1.51964 -0.77957 -0.74007 :VZERY:v0,v0c,v0x -1.84199 -1.07960 -0.76239 v5,v5c,v5x -1.84199 -1.07960 -0.76239 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848708 -3.3848708 -3.3798676 -3.3798676 -3.3766303 :EIG00006: -3.3755483 -2.0031819 -2.0031640 -2.0031640 -2.0031540 :EIG00011: -2.0031540 -2.0031193 -2.0022879 -2.0022240 -2.0021610 :EIG00016: -2.0020767 -1.4607569 -0.4017355 -0.3576938 -0.3576938 :EIG00021: -0.3150957 -0.1766426 0.1965251 0.2980961 0.3115511 :EIG00026: 0.3115511 0.3517248 0.3780303 0.3780303 0.4541685 :EIG00031: 0.4580852 0.4969484 0.5174171 0.5174171 0.5408744 :EIG00036: 0.6200323 0.7191508 0.7257560 0.7257560 0.7897355 :EIG00041: 0.8522760 0.8795701 0.9021272 0.9596384 0.9596384 :EIG00046: 0.9784778 1.1288009 1.1332451 1.1332451 1.1677326 :EIG00051: 1.1896045 1.1952674 1.1960452 1.1960452 1.2329285 :EIG00056: 1.2329285 1.2871345 1.4078539 1.4078539 1.4771257 :EIG00061: 1.5350683 1.5642287 1.5782819 1.5904669 1.5904669 :EIG00066: 1.6493053 1.8968714 1.9006545 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303290 0.344882 2.00000000 :BAN00027: 27 0.318606 0.361758 2.00000000 :BAN00028: 28 0.334911 0.394130 2.00000000 :BAN00029: 29 0.367743 0.420035 2.00000000 :BAN00030: 30 0.402419 0.457318 2.00000000 :BAN00031: 31 0.411745 0.497043 2.00000000 :BAN00032: 32 0.425807 0.502804 2.00000000 :BAN00033: 33 0.449654 0.531384 1.94069311 :BAN00034: 34 0.462224 0.532132 1.86450774 :BAN00035: 35 0.479128 0.606011 0.12705601 :BAN00036: 36 0.486051 0.632994 0.06774314 :BAN00037: 37 0.561182 0.719151 0.00000000 :BAN00038: 38 0.568523 0.725756 0.00000000 :BAN00039: 39 0.688561 0.842969 0.00000000 :BAN00040: 40 0.754887 0.907394 0.00000000 :BAN00041: 41 0.839355 0.960817 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1989 0.3783 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.200293 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034734 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1749 0.0268 2.1248 4.3083 0.0000 1.2788 1.2646 1.1825 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3695 0.3153 6.0985 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.198416 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803807 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3127 1.5728 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.291516 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426723216 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027788687 = 26.1844014941 sum_i Sigma_oo(i)*n(i)/2= 81.9850462939 *n/2= 81.9850399775 :EORB -0.702979478508 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325893404 Ry :2S 001: 2S -431.308675158 Ry :2PP001: 2P* -406.201310615 Ry :2P 001: 2P -378.143389422 Ry :3S 001: 3S -90.233054324 Ry :3PP001: 3P* -79.700201014 Ry :3P 001: 3P -74.276772389 Ry :3DD001: 3D* -55.807378107 Ry :3D 001: 3D -54.651370745 Ry :4S 001: 4S -16.878327249 Ry :4PP001: 4P* -13.050235902 Ry :4P 001: 4P -11.920080606 Ry :4DD001: 4D* -5.670342176 Ry :4D 001: 4D -5.478275845 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280419960 Ry :2S 002: 2S -59.205091784 Ry :2PP002: 2P* -50.907251576 Ry :2P 002: 2P -49.989833357 Ry :3S 002: 3S -5.874014612 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.132 0.000 0.000 -455.132 :1S 003: 1S -860.106974972 Ry :2S 003: 2S -108.239654324 Ry :2PP003: 2P* -96.596180916 Ry :2P 003: 2P -93.908899667 Ry :3S 003: 3S -12.996867545 Ry :3PP003: 3P* -9.085839685 Ry :3P 003: 3P -8.716799017 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906601 0.000000 485343.552887 485746.459488 :RTO002: 2 6.072294 0.000000 15302.943475 15309.015769 :RTO003: 3 40.994075 0.000000 36570.165890 36611.159965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699320 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338480 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007288 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000761 :DIS : CHARGE DISTANCE ( 0.0007288 for atom 2 spin 1) 0.0003399 :BIG check (qbig,qrms,qtot) 0.243D-03 0.329D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66710 DISTAN 0.0000681 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002415 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 0.9970 Expected 0.0724 Next 0.0396 All 1.0100 :INFO : Bounds 0.501D-01 0.200D+00 0.253D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.837 RED 0.997 PRED 0.072 NEXT 0.040 :INFO : DMIXM and Projections 0.501D-01 0.396D-01 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.688D-04 ANGLE= 89.5 DEGREES :DIRB : |BROYD|= 0.409D-03 |PRATT|= 0.557D-03 ANGLE= 116.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345394 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029234 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984821 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.992 0.000 0.000 122.992 partial forces TOTAL FORCE 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 0.000 122.992 partial forces TOTAL FORCE WITH 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 122.992000000 partial forces ------- Ba122.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 = 0.17816E+00 :EFG001: EFG = -8.24221 *10**21 V / m**2 V20 TOT/SRF= -7.13796 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12111 0.00000 0.00000 4.12111 0.00000 0.00000 0.00000 4.12111 0.00000 0.00000 4.12111 0.00000 0.00000 0.00000 -8.24221 0.00000 0.00000 -8.24221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51022E+00 :EFG002: EFG = 1.01320 *10**21 V / m**2 V20 TOT/SRF= 0.87746 -0.03014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50660 0.00000 0.00000 -0.50660 0.00000 0.00000 0.00000 -0.50660 0.00000 0.00000 -0.50660 0.00000 0.00000 0.00000 1.01320 0.00000 0.00000 1.01320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32419 *10**21 V / m**2 V20 TOT/SRF= -0.28075 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16209 0.00000 0.00000 0.16209 0.00000 0.00000 0.00000 0.16209 0.00000 0.00000 0.16209 0.00000 0.00000 0.00000 -0.32419 0.00000 0.00000 -0.32419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.045 0.000 0.000 578.045 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116458E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046166E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855812E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855812E-03 :DEN : DENSITY INTEGRALS = -12241.315945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51964 -0.77957 -0.74007 v5,v5c,v5x -1.51964 -0.77957 -0.74007 :VZERY:v0,v0c,v0x -1.84199 -1.07960 -0.76238 v5,v5c,v5x -1.84199 -1.07960 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848717 -3.3848717 -3.3798685 -3.3798685 -3.3766215 :EIG00006: -3.3755396 -2.0031903 -2.0031720 -2.0031720 -2.0031620 :EIG00011: -2.0031620 -2.0031277 -2.0022962 -2.0022320 -2.0021693 :EIG00016: -2.0020846 -1.4607545 -0.4017336 -0.3576914 -0.3576914 :EIG00021: -0.3150943 -0.1766412 0.1965275 0.2980956 0.3115543 :EIG00026: 0.3115543 0.3517235 0.3780327 0.3780327 0.4541735 :EIG00031: 0.4580907 0.4969463 0.5174203 0.5174203 0.5408727 :EIG00036: 0.6200371 0.7191520 0.7257588 0.7257588 0.7897378 :EIG00041: 0.8522792 0.8795734 0.9021276 0.9596396 0.9596396 :EIG00046: 0.9784798 1.1288048 1.1332476 1.1332476 1.1677348 :EIG00051: 1.1896069 1.1952694 1.1960470 1.1960470 1.2329298 :EIG00056: 1.2329298 1.2871378 1.4078556 1.4078556 1.4771275 :EIG00061: 1.5350697 1.5642304 1.5782829 1.5904695 1.5904695 :EIG00066: 1.6493080 1.8968746 1.9006566 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303293 0.344884 2.00000000 :BAN00027: 27 0.318608 0.361758 2.00000000 :BAN00028: 28 0.334913 0.394133 2.00000000 :BAN00029: 29 0.367745 0.420035 2.00000000 :BAN00030: 30 0.402421 0.457323 2.00000000 :BAN00031: 31 0.411747 0.497041 2.00000000 :BAN00032: 32 0.425810 0.502806 2.00000000 :BAN00033: 33 0.449657 0.531387 1.94069360 :BAN00034: 34 0.462228 0.532135 1.86449450 :BAN00035: 35 0.479132 0.606014 0.12705908 :BAN00036: 36 0.486053 0.632996 0.06775281 :BAN00037: 37 0.561184 0.719152 0.00000000 :BAN00038: 38 0.568525 0.725759 0.00000000 :BAN00039: 39 0.688565 0.842972 0.00000000 :BAN00040: 40 0.754890 0.907398 0.00000000 :BAN00041: 41 0.839358 0.960819 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1989 0.3783 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.200318 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1749 0.0268 2.1248 4.3083 0.0000 1.2788 1.2646 1.1825 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3695 0.3153 6.0985 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.201515 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3127 1.5728 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.291500 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426785675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027788687 = 26.1844014941 sum_i Sigma_oo(i)*n(i)/2= 81.9850462939 *n/2= 81.9850399775 :EORB -0.702979478508 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325890642 Ry :2S 001: 2S -431.308673195 Ry :2PP001: 2P* -406.201308483 Ry :2P 001: 2P -378.143387348 Ry :3S 001: 3S -90.233053451 Ry :3PP001: 3P* -79.700200095 Ry :3P 001: 3P -74.276771502 Ry :3DD001: 3D* -55.807377114 Ry :3D 001: 3D -54.651369767 Ry :4S 001: 4S -16.878326063 Ry :4PP001: 4P* -13.050234660 Ry :4P 001: 4P -11.920079306 Ry :4DD001: 4D* -5.670340733 Ry :4D 001: 4D -5.478274383 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280420640 Ry :2S 002: 2S -59.205090709 Ry :2PP002: 2P* -50.907250706 Ry :2P 002: 2P -49.989832468 Ry :3S 002: 3S -5.874012255 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.076 0.000 0.000 -455.076 :1S 003: 1S -860.107003099 Ry :2S 003: 2S -108.239677504 Ry :2PP003: 2P* -96.596205095 Ry :2P 003: 2P -93.908923715 Ry :3S 003: 3S -12.996876486 Ry :3PP003: 3P* -9.085848516 Ry :3P 003: 3P -8.716807590 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906569 0.000000 485343.552806 485746.459375 :RTO002: 2 6.072290 0.000000 15302.943447 15309.015738 :RTO003: 3 40.994114 0.000000 36570.166649 36611.160764 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338452 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345394 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000878 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007366 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000751 :DIS : CHARGE DISTANCE ( 0.0007366 for atom 2 spin 1) 0.0003423 :BIG check (qbig,qrms,qtot) 0.246D-03 0.332D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66682 DISTAN 0.0000696 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002480 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 1.0246 Expected 0.0396 Next 0.0342 All 1.0271 :INFO : Bounds 0.488D-01 0.200D+00 0.292D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.006 RED 1.025 PRED 0.040 NEXT 0.034 :INFO : DMIXM and Projections 0.488D-01 0.342D-01 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.715D-04 ANGLE= 93.8 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.557D-03 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029209 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984822 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.969 0.000 0.000 122.969 partial forces TOTAL FORCE 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 0.000 122.969 partial forces TOTAL FORCE WITH 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 122.969000000 partial forces ------- Ba122.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 = 0.17816E+00 :EFG001: EFG = -8.24222 *10**21 V / m**2 V20 TOT/SRF= -7.13797 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12111 0.00000 0.00000 4.12111 0.00000 0.00000 0.00000 4.12111 0.00000 0.00000 4.12111 0.00000 0.00000 0.00000 -8.24222 0.00000 0.00000 -8.24222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51022E+00 :EFG002: EFG = 1.01152 *10**21 V / m**2 V20 TOT/SRF= 0.87600 -0.03015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50576 0.00000 0.00000 -0.50576 0.00000 0.00000 0.00000 -0.50576 0.00000 0.00000 -0.50576 0.00000 0.00000 0.00000 1.01152 0.00000 0.00000 1.01152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32435 *10**21 V / m**2 V20 TOT/SRF= -0.28090 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16218 0.00000 0.00000 0.16218 0.00000 0.00000 0.00000 0.16218 0.00000 0.00000 0.16218 0.00000 0.00000 0.00000 -0.32435 0.00000 0.00000 -0.32435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.997 0.000 0.000 577.997 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116414E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046375E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046375E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855641E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855641E-03 :DEN : DENSITY INTEGRALS = -12241.315734 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77956 -0.77956 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51963 -0.77956 -0.74007 v5,v5c,v5x -1.51963 -0.77956 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07960 -0.76238 v5,v5c,v5x -1.84198 -1.07960 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848735 -3.3848735 -3.3798702 -3.3798702 -3.3766160 :EIG00006: -3.3755340 -2.0031978 -2.0031795 -2.0031795 -2.0031695 :EIG00011: -2.0031695 -2.0031352 -2.0023037 -2.0022395 -2.0021768 :EIG00016: -2.0020921 -1.4607516 -0.4017323 -0.3576882 -0.3576882 :EIG00021: -0.3150980 -0.1766442 0.1965258 0.2980920 0.3115536 :EIG00026: 0.3115536 0.3517197 0.3780308 0.3780308 0.4541756 :EIG00031: 0.4580931 0.4969428 0.5174204 0.5174204 0.5408697 :EIG00036: 0.6200393 0.7191496 0.7257585 0.7257585 0.7897359 :EIG00041: 0.8522801 0.8795732 0.9021247 0.9596395 0.9596395 :EIG00046: 0.9784825 1.1288048 1.1332501 1.1332501 1.1677369 :EIG00051: 1.1896083 1.1952711 1.1960483 1.1960483 1.2329277 :EIG00056: 1.2329277 1.2871375 1.4078548 1.4078548 1.4771258 :EIG00061: 1.5350685 1.5642287 1.5782802 1.5904699 1.5904699 :EIG00066: 1.6493083 1.8968731 1.9006543 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303292 0.344882 2.00000000 :BAN00027: 27 0.318607 0.361756 2.00000000 :BAN00028: 28 0.334911 0.394132 2.00000000 :BAN00029: 29 0.367743 0.420033 2.00000000 :BAN00030: 30 0.402419 0.457325 2.00000000 :BAN00031: 31 0.411746 0.497037 2.00000000 :BAN00032: 32 0.425809 0.502806 2.00000000 :BAN00033: 33 0.449657 0.531386 1.94069411 :BAN00034: 34 0.462229 0.532134 1.86448469 :BAN00035: 35 0.479133 0.606014 0.12706021 :BAN00036: 36 0.486052 0.632996 0.06776099 :BAN00037: 37 0.561183 0.719150 0.00000000 :BAN00038: 38 0.568524 0.725758 0.00000000 :BAN00039: 39 0.688567 0.842972 0.00000000 :BAN00040: 40 0.754890 0.907399 0.00000000 :BAN00041: 41 0.839359 0.960818 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1989 0.3783 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.200211 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1748 0.0268 2.1248 4.3083 0.0000 1.2788 1.2646 1.1825 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3695 0.3153 6.0985 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.203789 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803820 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3127 1.5728 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.291549 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426952498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027788687 = 26.1844014941 sum_i Sigma_oo(i)*n(i)/2= 81.9850462939 *n/2= 81.9850399775 :EORB -0.702979478508 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325883907 Ry :2S 001: 2S -431.308667361 Ry :2PP001: 2P* -406.201302435 Ry :2P 001: 2P -378.143381371 Ry :3S 001: 3S -90.233049552 Ry :3PP001: 3P* -79.700196105 Ry :3P 001: 3P -74.276767600 Ry :3DD001: 3D* -55.807372956 Ry :3D 001: 3D -54.651365640 Ry :4S 001: 4S -16.878323507 Ry :4PP001: 4P* -13.050232109 Ry :4P 001: 4P -11.920076779 Ry :4DD001: 4D* -5.670338199 Ry :4D 001: 4D -5.478271852 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280414976 Ry :2S 002: 2S -59.205085414 Ry :2PP002: 2P* -50.907245275 Ry :2P 002: 2P -49.989827051 Ry :3S 002: 3S -5.874011257 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.033 0.000 0.000 -455.033 :1S 003: 1S -860.107013655 Ry :2S 003: 2S -108.239687898 Ry :2PP003: 2P* -96.596215563 Ry :2P 003: 2P -93.908934173 Ry :3S 003: 3S -12.996884295 Ry :3PP003: 3P* -9.085856271 Ry :3P 003: 3P -8.716815280 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906473 0.000000 485343.552461 485746.458935 :RTO002: 2 6.072305 0.000000 15302.943354 15309.015659 :RTO003: 3 40.994200 0.000000 36570.166729 36611.160929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338351 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029209 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007582 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000836 :DIS : CHARGE DISTANCE ( 0.0007582 for atom 2 spin 1) 0.0003526 :BIG check (qbig,qrms,qtot) 0.253D-03 0.342D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66669 DISTAN 0.0000707 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002553 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 1.0221 Expected 0.0342 Next 0.0343 All 1.0290 :INFO : Bounds 0.474D-01 0.200D+00 0.291D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.160 RED 1.022 PRED 0.034 NEXT 0.034 :INFO : DMIXM and Projections 0.474D-01 0.343D-01 :DIRP : |BROYD|= 0.335D-04 |PRATT|= 0.732D-04 ANGLE= 75.7 DEGREES :DIRB : |BROYD|= 0.601D-04 |PRATT|= 0.557D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698210 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029212 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984819 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.964 0.000 0.000 122.964 partial forces TOTAL FORCE 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 0.000 122.964 partial forces TOTAL FORCE WITH 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 122.964000000 partial forces ------- Ba122.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 = 0.17816E+00 :EFG001: EFG = -8.24194 *10**21 V / m**2 V20 TOT/SRF= -7.13773 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12097 0.00000 0.00000 4.12097 0.00000 0.00000 0.00000 4.12097 0.00000 0.00000 4.12097 0.00000 0.00000 0.00000 -8.24194 0.00000 0.00000 -8.24194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51022E+00 :EFG002: EFG = 1.01157 *10**21 V / m**2 V20 TOT/SRF= 0.87605 -0.03015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50579 0.00000 0.00000 -0.50579 0.00000 0.00000 0.00000 -0.50579 0.00000 0.00000 -0.50579 0.00000 0.00000 0.00000 1.01157 0.00000 0.00000 1.01157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32419 *10**21 V / m**2 V20 TOT/SRF= -0.28076 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16210 0.00000 0.00000 0.16210 0.00000 0.00000 0.00000 0.16210 0.00000 0.00000 0.16210 0.00000 0.00000 0.00000 -0.32419 0.00000 0.00000 -0.32419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.964 0.000 0.000 577.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116369E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116369E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046294E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046294E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855651E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855651E-03 :DEN : DENSITY INTEGRALS = -12241.315607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77956 -0.77956 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51963 -0.77956 -0.74007 v5,v5c,v5x -1.51963 -0.77956 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07960 -0.76238 v5,v5c,v5x -1.84198 -1.07960 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848735 -3.3848735 -3.3798702 -3.3798702 -3.3766178 :EIG00006: -3.3755358 -2.0031979 -2.0031795 -2.0031795 -2.0031695 :EIG00011: -2.0031695 -2.0031352 -2.0023038 -2.0022396 -2.0021769 :EIG00016: -2.0020922 -1.4607526 -0.4017330 -0.3576892 -0.3576892 :EIG00021: -0.3150974 -0.1766438 0.1965259 0.2980925 0.3115534 :EIG00026: 0.3115534 0.3517203 0.3780309 0.3780309 0.4541748 :EIG00031: 0.4580922 0.4969433 0.5174200 0.5174200 0.5408700 :EIG00036: 0.6200387 0.7191498 0.7257582 0.7257582 0.7897362 :EIG00041: 0.8522796 0.8795731 0.9021252 0.9596394 0.9596394 :EIG00046: 0.9784817 1.1288046 1.1332491 1.1332491 1.1677360 :EIG00051: 1.1896075 1.1952702 1.1960476 1.1960476 1.2329279 :EIG00056: 1.2329279 1.2871373 1.4078547 1.4078547 1.4771260 :EIG00061: 1.5350685 1.5642288 1.5782806 1.5904695 1.5904695 :EIG00066: 1.6493079 1.8968732 1.9006546 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303292 0.344883 2.00000000 :BAN00027: 27 0.318607 0.361756 2.00000000 :BAN00028: 28 0.334911 0.394132 2.00000000 :BAN00029: 29 0.367743 0.420033 2.00000000 :BAN00030: 30 0.402419 0.457324 2.00000000 :BAN00031: 31 0.411746 0.497038 2.00000000 :BAN00032: 32 0.425809 0.502806 2.00000000 :BAN00033: 33 0.449657 0.531386 1.94069403 :BAN00034: 34 0.462228 0.532134 1.86448726 :BAN00035: 35 0.479132 0.606014 0.12705982 :BAN00036: 36 0.486052 0.632996 0.06775889 :BAN00037: 37 0.561183 0.719150 0.00000000 :BAN00038: 38 0.568524 0.725758 0.00000000 :BAN00039: 39 0.688567 0.842972 0.00000000 :BAN00040: 40 0.754890 0.907399 0.00000000 :BAN00041: 41 0.839358 0.960818 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072322 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1989 0.3783 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.200246 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034725 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1749 0.0268 2.1248 4.3083 0.0000 1.2788 1.2646 1.1825 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3695 0.3153 6.0985 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.203224 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803818 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3127 1.5728 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.291539 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426965975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027788687 = 26.1844014941 sum_i Sigma_oo(i)*n(i)/2= 81.9850462939 *n/2= 81.9850399775 :EORB -0.702979478508 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325885725 Ry :2S 001: 2S -431.308669006 Ry :2PP001: 2P* -406.201304116 Ry :2P 001: 2P -378.143383040 Ry :3S 001: 3S -90.233050934 Ry :3PP001: 3P* -79.700197499 Ry :3P 001: 3P -74.276768983 Ry :3DD001: 3D* -55.807374369 Ry :3D 001: 3D -54.651367050 Ry :4S 001: 4S -16.878324763 Ry :4PP001: 4P* -13.050233363 Ry :4P 001: 4P -11.920078031 Ry :4DD001: 4D* -5.670339442 Ry :4D 001: 4D -5.478273095 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280416403 Ry :2S 002: 2S -59.205086856 Ry :2PP002: 2P* -50.907246732 Ry :2P 002: 2P -49.989828506 Ry :3S 002: 3S -5.874011922 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.017 0.000 0.000 -455.017 :1S 003: 1S -860.107014661 Ry :2S 003: 2S -108.239688686 Ry :2PP003: 2P* -96.596216394 Ry :2P 003: 2P -93.908934998 Ry :3S 003: 3S -12.996884407 Ry :3PP003: 3P* -9.085856374 Ry :3P 003: 3P -8.716815370 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906531 0.000000 485343.552509 485746.459041 :RTO002: 2 6.072302 0.000000 15302.943377 15309.015678 :RTO003: 3 40.994193 0.000000 36570.166735 36611.160927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505435 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030094 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029212 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000814 :DIS : CHARGE DISTANCE ( 0.0007515 for atom 2 spin 1) 0.0003495 :BIG check (qbig,qrms,qtot) 0.251D-03 0.339D-03 0.350D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66672 DISTAN 0.0000702 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002533 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 0.9927 Expected 0.0343 Next 0.0321 All 0.9922 :INFO : Bounds 0.478D-01 0.200D+00 0.312D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.328 RED 0.993 PRED 0.034 NEXT 0.032 :INFO : DMIXM and Projections 0.478D-01 0.321D-01 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.762D-04 ANGLE= 109.4 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.558D-03 ANGLE= 131.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698251 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345406 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029208 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984820 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.947 0.000 0.000 122.947 partial forces TOTAL FORCE 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 0.000 122.947 partial forces TOTAL FORCE WITH 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 122.947000000 partial forces ------- Ba122.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 = 0.17816E+00 :EFG001: EFG = -8.24298 *10**21 V / m**2 V20 TOT/SRF= -7.13863 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12149 0.00000 0.00000 4.12149 0.00000 0.00000 0.00000 4.12149 0.00000 0.00000 4.12149 0.00000 0.00000 0.00000 -8.24298 0.00000 0.00000 -8.24298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51022E+00 :EFG002: EFG = 1.01225 *10**21 V / m**2 V20 TOT/SRF= 0.87663 -0.03015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50612 0.00000 0.00000 -0.50612 0.00000 0.00000 0.00000 -0.50612 0.00000 0.00000 -0.50612 0.00000 0.00000 0.00000 1.01225 0.00000 0.00000 1.01225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32530 *10**21 V / m**2 V20 TOT/SRF= -0.28171 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16265 0.00000 0.00000 0.16265 0.00000 0.00000 0.00000 0.16265 0.00000 0.00000 0.16265 0.00000 0.00000 0.00000 -0.32530 0.00000 0.00000 -0.32530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.094 0.000 0.000 578.094 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116883E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116883E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046636E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046636E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855596E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855596E-03 :DEN : DENSITY INTEGRALS = -12241.316262 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77956 -0.77956 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51963 -0.77956 -0.74007 v5,v5c,v5x -1.51963 -0.77956 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07960 -0.76238 v5,v5c,v5x -1.84198 -1.07960 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848714 -3.3848714 -3.3798682 -3.3798682 -3.3766103 :EIG00006: -3.3755284 -2.0031953 -2.0031768 -2.0031768 -2.0031668 :EIG00011: -2.0031668 -2.0031326 -2.0023012 -2.0022368 -2.0021743 :EIG00016: -2.0020894 -1.4607494 -0.4017307 -0.3576863 -0.3576863 :EIG00021: -0.3150970 -0.1766429 0.1965277 0.2980931 0.3115560 :EIG00026: 0.3115560 0.3517209 0.3780325 0.3780325 0.4541790 :EIG00031: 0.4580967 0.4969441 0.5174230 0.5174230 0.5408712 :EIG00036: 0.6200413 0.7191512 0.7257609 0.7257609 0.7897372 :EIG00041: 0.8522820 0.8795751 0.9021257 0.9596405 0.9596405 :EIG00046: 0.9784839 1.1288064 1.1332526 1.1332526 1.1677394 :EIG00051: 1.1896107 1.1952738 1.1960506 1.1960506 1.2329290 :EIG00056: 1.2329290 1.2871395 1.4078565 1.4078565 1.4771270 :EIG00061: 1.5350699 1.5642301 1.5782813 1.5904722 1.5904722 :EIG00066: 1.6493104 1.8968746 1.9006557 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303294 0.344884 2.00000000 :BAN00027: 27 0.318609 0.361757 2.00000000 :BAN00028: 28 0.334913 0.394134 2.00000000 :BAN00029: 29 0.367745 0.420035 2.00000000 :BAN00030: 30 0.402421 0.457328 2.00000000 :BAN00031: 31 0.411748 0.497039 2.00000000 :BAN00032: 32 0.425811 0.502807 2.00000000 :BAN00033: 33 0.449660 0.531389 1.94069358 :BAN00034: 34 0.462232 0.532137 1.86447923 :BAN00035: 35 0.479137 0.606016 0.12706174 :BAN00036: 36 0.486055 0.632998 0.06776545 :BAN00037: 37 0.561186 0.719151 0.00000000 :BAN00038: 38 0.568526 0.725761 0.00000000 :BAN00039: 39 0.688569 0.842973 0.00000000 :BAN00040: 40 0.754892 0.907401 0.00000000 :BAN00041: 41 0.839361 0.960820 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00823 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072322 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1989 0.3783 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.200152 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1748 0.0268 2.1248 4.3083 0.0000 1.2788 1.2646 1.1825 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3695 0.3153 6.0985 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.204985 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803821 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3127 1.5728 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.291518 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426790371 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027788687 = 26.1844014941 sum_i Sigma_oo(i)*n(i)/2= 81.9850462939 *n/2= 81.9850399775 :EORB -0.702979478508 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325879270 Ry :2S 001: 2S -431.308663041 Ry :2PP001: 2P* -406.201298060 Ry :2P 001: 2P -378.143377015 Ry :3S 001: 3S -90.233045556 Ry :3PP001: 3P* -79.700192093 Ry :3P 001: 3P -74.276763602 Ry :3DD001: 3D* -55.807368925 Ry :3D 001: 3D -54.651361615 Ry :4S 001: 4S -16.878319856 Ry :4PP001: 4P* -13.050228482 Ry :4P 001: 4P -11.920073180 Ry :4DD001: 4D* -5.670334694 Ry :4D 001: 4D -5.478268359 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280411293 Ry :2S 002: 2S -59.205081260 Ry :2PP002: 2P* -50.907241161 Ry :2P 002: 2P -49.989822933 Ry :3S 002: 3S -5.874007858 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.090 0.000 0.000 -455.090 :1S 003: 1S -860.107011578 Ry :2S 003: 2S -108.239685323 Ry :2PP003: 2P* -96.596213069 Ry :2P 003: 2P -93.908931668 Ry :3S 003: 3S -12.996881530 Ry :3PP003: 3P* -9.085853530 Ry :3P 003: 3P -8.716812550 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906343 0.000000 485343.552354 485746.458697 :RTO002: 2 6.072307 0.000000 15302.943314 15309.015621 :RTO003: 3 40.994180 0.000000 36570.166845 36611.161025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338240 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698251 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345406 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029208 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000804 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007748 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000869 :DIS : CHARGE DISTANCE ( 0.0007748 for atom 2 spin 1) 0.0003608 :BIG check (qbig,qrms,qtot) 0.258D-03 0.350D-03 0.361D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66663 DISTAN 0.0000722 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002600 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 1.0274 Expected 0.0321 Next 0.0312 All 1.0264 :INFO : Bounds 0.466D-01 0.200D+00 0.321D+01 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 4.512 RED 1.027 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.466D-01 0.312D-01 :DIRP : |BROYD|= 0.603D-04 |PRATT|= 0.796D-04 ANGLE= 126.6 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.558D-03 ANGLE= 142.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2552504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698246 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345398 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029227 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984818 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.004 0.000 0.000 123.004 partial forces TOTAL FORCE 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 0.000 123.004 partial forces TOTAL FORCE WITH 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 123.004000000 partial forces ------- Ba122.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 = 0.17816E+00 :EFG001: EFG = -8.24275 *10**21 V / m**2 V20 TOT/SRF= -7.13843 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12138 0.00000 0.00000 4.12138 0.00000 0.00000 0.00000 4.12138 0.00000 0.00000 4.12138 0.00000 0.00000 0.00000 -8.24275 0.00000 0.00000 -8.24275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51022E+00 :EFG002: EFG = 1.01115 *10**21 V / m**2 V20 TOT/SRF= 0.87568 -0.03015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50557 0.00000 0.00000 -0.50557 0.00000 0.00000 0.00000 -0.50557 0.00000 0.00000 -0.50557 0.00000 0.00000 0.00000 1.01115 0.00000 0.00000 1.01115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.32585 *10**21 V / m**2 V20 TOT/SRF= -0.28220 -0.00699 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16293 0.00000 0.00000 0.16293 0.00000 0.00000 0.00000 0.16293 0.00000 0.00000 0.16293 0.00000 0.00000 0.00000 -0.32585 0.00000 0.00000 -0.32585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.087 0.000 0.000 578.087 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117195E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117195E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046906E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3855483E-03 :DEN : DENSITY INTEGRALS = -12241.316706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77956 -0.77956 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51963 -0.77956 -0.74007 v5,v5c,v5x -1.51963 -0.77956 -0.74007 :VZERY:v0,v0c,v0x -1.84198 -1.07960 -0.76238 v5,v5c,v5x -1.84198 -1.07960 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848698 -3.3848698 -3.3798666 -3.3798666 -3.3766021 :EIG00006: -3.3755201 -2.0031932 -2.0031745 -2.0031745 -2.0031645 :EIG00011: -2.0031645 -2.0031305 -2.0022990 -2.0022345 -2.0021721 :EIG00016: -2.0020871 -1.4607489 -0.4017303 -0.3576857 -0.3576857 :EIG00021: -0.3150959 -0.1766417 0.1965294 0.2980935 0.3115589 :EIG00026: 0.3115589 0.3517214 0.3780346 0.3780346 0.4541833 :EIG00031: 0.4581018 0.4969445 0.5174262 0.5174262 0.5408719 :EIG00036: 0.6200424 0.7191524 0.7257635 0.7257635 0.7897382 :EIG00041: 0.8522832 0.8795772 0.9021264 0.9596408 0.9596408 :EIG00046: 0.9784844 1.1288080 1.1332536 1.1332536 1.1677402 :EIG00051: 1.1896117 1.1952746 1.1960513 1.1960513 1.2329298 :EIG00056: 1.2329298 1.2871410 1.4078573 1.4078573 1.4771281 :EIG00061: 1.5350704 1.5642309 1.5782822 1.5904735 1.5904735 :EIG00066: 1.6493113 1.8968759 1.9006566 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303297 0.344885 2.00000000 :BAN00027: 27 0.318611 0.361758 2.00000000 :BAN00028: 28 0.334915 0.394137 2.00000000 :BAN00029: 29 0.367746 0.420037 2.00000000 :BAN00030: 30 0.402423 0.457333 2.00000000 :BAN00031: 31 0.411751 0.497039 2.00000000 :BAN00032: 32 0.425814 0.502809 2.00000000 :BAN00033: 33 0.449664 0.531392 1.94069238 :BAN00034: 34 0.462237 0.532140 1.86446975 :BAN00035: 35 0.479141 0.606019 0.12706454 :BAN00036: 36 0.486057 0.633000 0.06777333 :BAN00037: 37 0.561189 0.719152 0.00000000 :BAN00038: 38 0.568529 0.725763 0.00000000 :BAN00039: 39 0.688570 0.842975 0.00000000 :BAN00040: 40 0.754893 0.907402 0.00000000 :BAN00041: 41 0.839362 0.960821 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00824 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0461 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3058 0.1874 0.3111 0.1989 0.3783 0.0239 0.4479 :VZZ001: EFG INSIDE SPHERE 1 = -8.200077 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1748 0.0268 2.1248 4.3083 0.0000 1.2787 1.2646 1.1825 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3695 0.3153 6.0985 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.207181 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803823 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590510.0168 0.0102 0.5304 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3127 1.5728 0.3162 0.0572 0.4210 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.291468 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.426637859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027788687 = 26.1844014941 sum_i Sigma_oo(i)*n(i)/2= 81.9850462939 *n/2= 81.9850399775 :EORB -0.702979478508 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325875918 Ry :2S 001: 2S -431.308660055 Ry :2PP001: 2P* -406.201294995 Ry :2P 001: 2P -378.143373978 Ry :3S 001: 3S -90.233043294 Ry :3PP001: 3P* -79.700189795 Ry :3P 001: 3P -74.276761343 Ry :3DD001: 3D* -55.807366565 Ry :3D 001: 3D -54.651359268 Ry :4S 001: 4S -16.878318482 Ry :4PP001: 4P* -13.050227141 Ry :4P 001: 4P -11.920071884 Ry :4DD001: 4D* -5.670333489 Ry :4D 001: 4D -5.478267169 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280406904 Ry :2S 002: 2S -59.205075920 Ry :2PP002: 2P* -50.907235912 Ry :2P 002: 2P -49.989817676 Ry :3S 002: 3S -5.874003816 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.086 0.000 0.000 -455.086 :1S 003: 1S -860.107009203 Ry :2S 003: 2S -108.239683009 Ry :2PP003: 2P* -96.596210747 Ry :2P 003: 2P -93.908929348 Ry :3S 003: 3S -12.996879280 Ry :3PP003: 3P* -9.085851284 Ry :3P 003: 3P -8.716810307 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.906372 0.000000 485343.552157 485746.458530 :RTO002: 2 6.072308 0.000000 15302.943279 15309.015587 :RTO003: 3 40.994154 0.000000 36570.166899 36611.161052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0699316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338060 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2552504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698246 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345398 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029227 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007983 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000877 :DIS : CHARGE DISTANCE ( 0.0007983 for atom 2 spin 1) 0.0003714 :BIG check (qbig,qrms,qtot) 0.266D-03 0.360D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66661 DISTAN 0.0000740 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002673 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.549D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 1.0266 Expected 0.0312 Next 0.1870 All 1.0282 :INFO : Bounds 0.453D-01 0.200D+00 0.535D+00 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 5.489 RED 1.027 PRED 0.031 NEXT 0.187 :INFO : DMIXM and Projections 0.453D-01 0.187D+00 :DIRP : |BROYD|= 0.239D-02 |PRATT|= 0.966D-04 ANGLE= 50.8 DEGREES :DIRB : |BROYD|= 0.653D-02 |PRATT|= 0.561D-03 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345381 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984813 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.001 0.000 0.000 123.001 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 0.000 123.001 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 123.001000000 partial forces ------- Ba122.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 = 0.17815E+00 :EFG001: EFG = -8.24949 *10**21 V / m**2 V20 TOT/SRF= -7.14427 -0.04165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12475 0.00000 0.00000 4.12475 0.00000 0.00000 0.00000 4.12475 0.00000 0.00000 4.12475 0.00000 0.00000 0.00000 -8.24949 0.00000 0.00000 -8.24949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.05433 *10**21 V / m**2 V20 TOT/SRF= 0.91308 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52717 0.00000 0.00000 -0.52717 0.00000 0.00000 0.00000 -0.52717 0.00000 0.00000 -0.52717 0.00000 0.00000 0.00000 1.05433 0.00000 0.00000 1.05433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.30801 *10**21 V / m**2 V20 TOT/SRF= -0.26675 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15401 0.00000 0.00000 0.15401 0.00000 0.00000 0.00000 0.15401 0.00000 0.00000 0.15401 0.00000 0.00000 0.00000 -0.30801 0.00000 0.00000 -0.30801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.309 0.000 0.000 578.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108662E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108662E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037914E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859320E-03 :DEN : DENSITY INTEGRALS = -12241.303019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77958 -0.77958 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51967 -0.77958 -0.74009 v5,v5c,v5x -1.51967 -0.77958 -0.74009 :VZERY:v0,v0c,v0x -1.84201 -1.07958 -0.76244 v5,v5c,v5x -1.84201 -1.07958 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849150 -3.3849150 -3.3799121 -3.3799121 -3.3768873 :EIG00006: -3.3758056 -2.0032452 -2.0032310 -2.0032310 -2.0032210 :EIG00011: -2.0032210 -2.0031825 -2.0023518 -2.0022917 -2.0022249 :EIG00016: -2.0021443 -1.4607684 -0.4017412 -0.3577069 -0.3577069 :EIG00021: -0.3151157 -0.1766646 0.1964856 0.2980922 0.3114672 :EIG00026: 0.3114672 0.3517175 0.3779764 0.3779764 0.4540387 :EIG00031: 0.4579307 0.4969435 0.5173222 0.5173222 0.5408601 :EIG00036: 0.6200107 0.7191262 0.7256843 0.7256843 0.7897176 :EIG00041: 0.8522467 0.8795137 0.9021148 0.9596353 0.9596353 :EIG00046: 0.9784651 1.1287591 1.1332200 1.1332200 1.1677158 :EIG00051: 1.1895811 1.1952502 1.1960305 1.1960305 1.2329130 :EIG00056: 1.2329130 1.2871022 1.4078404 1.4078404 1.4771001 :EIG00061: 1.5350617 1.5642145 1.5782641 1.5904372 1.5904372 :EIG00066: 1.6492861 1.8968433 1.9006373 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303210 0.344857 2.00000000 :BAN00027: 27 0.318544 0.361739 2.00000000 :BAN00028: 28 0.334858 0.394053 2.00000000 :BAN00029: 29 0.367695 0.419985 2.00000000 :BAN00030: 30 0.402365 0.457166 2.00000000 :BAN00031: 31 0.411668 0.497038 2.00000000 :BAN00032: 32 0.425730 0.502776 2.00000000 :BAN00033: 33 0.449573 0.531295 1.94073059 :BAN00034: 34 0.462090 0.532043 1.86480445 :BAN00035: 35 0.478988 0.605955 0.12696601 :BAN00036: 36 0.485980 0.632940 0.06748681 :BAN00037: 37 0.561102 0.719126 0.00000000 :BAN00038: 38 0.568452 0.725684 0.00000000 :BAN00039: 39 0.688533 0.842930 0.00000000 :BAN00040: 40 0.754869 0.907372 0.00000000 :BAN00041: 41 0.839335 0.960800 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00815 :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 = 0.60075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072195 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3057 0.1874 0.3110 0.1988 0.3782 0.0239 0.4478 :VZZ001: EFG INSIDE SPHERE 1 = -8.202884 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035336 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3930 6.4331 6.1755 0.0268 2.1248 4.3083 0.0000 1.2794 1.2639 1.1821 2.4501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3695 0.3152 6.0992 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.128452 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803716 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1842 1.590410.0168 0.0102 0.5303 1.0601 0.0000 2.0041 2.0046 2.0035 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0783 0.3127 1.5727 0.3161 0.0572 0.4209 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.292809 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431071827 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027788687 = 26.1844014941 sum_i Sigma_oo(i)*n(i)/2= 81.9850462939 *n/2= 81.9850399775 :EORB -0.702979478508 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325985826 Ry :2S 001: 2S -431.308757345 Ry :2PP001: 2P* -406.201395072 Ry :2P 001: 2P -378.143473106 Ry :3S 001: 3S -90.233115192 Ry :3PP001: 3P* -79.700262934 Ry :3P 001: 3P -74.276833191 Ry :3DD001: 3D* -55.807441910 Ry :3D 001: 3D -54.651434163 Ry :4S 001: 4S -16.878361809 Ry :4PP001: 4P* -13.050269517 Ry :4P 001: 4P -11.920112947 Ry :4DD001: 4D* -5.670371970 Ry :4D 001: 4D -5.478305238 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280558106 Ry :2S 002: 2S -59.205257755 Ry :2PP002: 2P* -50.907415017 Ry :2P 002: 2P -49.989997001 Ry :3S 002: 3S -5.874136152 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.249 0.000 0.000 -455.249 :1S 003: 1S -860.107086054 Ry :2S 003: 2S -108.239752333 Ry :2PP003: 2P* -96.596281302 Ry :2P 003: 2P -93.908999736 Ry :3S 003: 3S -12.996935876 Ry :3PP003: 3P* -9.085907731 Ry :3P 003: 3P -8.716866494 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905500 0.000000 485343.558544 485746.464044 :RTO002: 2 6.072259 0.000000 15302.944536 15309.016795 :RTO003: 3 40.994729 0.000000 36570.165794 36611.160524 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496507 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344502 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345381 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000409 :DIS : CHARGE DISTANCE ( 0.0001159 for atom 2 spin 1) 0.0000764 :BIG check (qbig,qrms,qtot) 0.386D-04 0.591D-04 0.764D-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 15.66775 DISTAN 0.0000532 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000345 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 0.5165 Expected 0.1870 Next 0.9924 All 0.1638 :INFO : Bounds 0.906D-01 0.200D+00 0.101D+00 0.906D-01 :DIRM : MEMORY 8/8 RESCALE 4.529 RED 0.517 PRED 0.187 NEXT 0.992 :INFO : DMIXM and Projections 0.906D-01 0.992D+00 :DIRP : |BROYD|= 0.723D-04 |PRATT|= 0.115D-03 ANGLE= 56.7 DEGREES :DIRB : |BROYD|= 0.230D-03 |PRATT|= 0.183D-03 ANGLE= 38.9 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698269 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345330 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028739 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984962 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.060 0.000 0.000 123.060 partial forces TOTAL FORCE 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 0.000 123.060 partial forces TOTAL FORCE WITH 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 123.060000000 partial forces ------- Ba122.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 = 0.17815E+00 :EFG001: EFG = -8.24897 *10**21 V / m**2 V20 TOT/SRF= -7.14382 -0.04166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12448 0.00000 0.00000 4.12448 0.00000 0.00000 0.00000 4.12448 0.00000 0.00000 4.12448 0.00000 0.00000 0.00000 -8.24897 0.00000 0.00000 -8.24897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.05426 *10**21 V / m**2 V20 TOT/SRF= 0.91302 -0.03012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52713 0.00000 0.00000 -0.52713 0.00000 0.00000 0.00000 -0.52713 0.00000 0.00000 -0.52713 0.00000 0.00000 0.00000 1.05426 0.00000 0.00000 1.05426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30764 *10**21 V / m**2 V20 TOT/SRF= -0.26642 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15382 0.00000 0.00000 0.15382 0.00000 0.00000 0.00000 0.15382 0.00000 0.00000 0.15382 0.00000 0.00000 0.00000 -0.30764 0.00000 0.00000 -0.30764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.343 0.000 0.000 578.343 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108905E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108905E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037849E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859268E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859268E-03 :DEN : DENSITY INTEGRALS = -12241.304401 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77958 -0.77958 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51967 -0.77958 -0.74009 v5,v5c,v5x -1.51967 -0.77958 -0.74009 :VZERY:v0,v0c,v0x -1.84202 -1.07958 -0.76244 v5,v5c,v5x -1.84202 -1.07958 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849146 -3.3849146 -3.3799117 -3.3799117 -3.3768869 :EIG00006: -3.3758052 -2.0032377 -2.0032236 -2.0032236 -2.0032136 :EIG00011: -2.0032136 -2.0031751 -2.0023444 -2.0022843 -2.0022175 :EIG00016: -2.0021369 -1.4607656 -0.4017390 -0.3577045 -0.3577045 :EIG00021: -0.3151149 -0.1766631 0.1964864 0.2980922 0.3114674 :EIG00026: 0.3114674 0.3517168 0.3779768 0.3779768 0.4540397 :EIG00031: 0.4579313 0.4969435 0.5173223 0.5173223 0.5408600 :EIG00036: 0.6200134 0.7191277 0.7256858 0.7256858 0.7897189 :EIG00041: 0.8522486 0.8795146 0.9021153 0.9596364 0.9596364 :EIG00046: 0.9784671 1.1287603 1.1332237 1.1332237 1.1677200 :EIG00051: 1.1895842 1.1952545 1.1960340 1.1960340 1.2329141 :EIG00056: 1.2329141 1.2871043 1.4078424 1.4078424 1.4771012 :EIG00061: 1.5350638 1.5642165 1.5782647 1.5904399 1.5904399 :EIG00066: 1.6492893 1.8968445 1.9006377 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303210 0.344858 2.00000000 :BAN00027: 27 0.318545 0.361740 2.00000000 :BAN00028: 28 0.334858 0.394053 2.00000000 :BAN00029: 29 0.367695 0.419985 2.00000000 :BAN00030: 30 0.402365 0.457167 2.00000000 :BAN00031: 31 0.411668 0.497038 2.00000000 :BAN00032: 32 0.425730 0.502777 2.00000000 :BAN00033: 33 0.449573 0.531295 1.94073576 :BAN00034: 34 0.462091 0.532043 1.86480819 :BAN00035: 35 0.478988 0.605957 0.12696797 :BAN00036: 36 0.485980 0.632941 0.06748807 :BAN00037: 37 0.561102 0.719128 0.00000000 :BAN00038: 38 0.568452 0.725686 0.00000000 :BAN00039: 39 0.688535 0.842931 0.00000000 :BAN00040: 40 0.754871 0.907374 0.00000000 :BAN00041: 41 0.839337 0.960802 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00815 :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 = 0.60089 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.222944 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034792 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1750 0.0268 2.1248 4.3084 0.0000 1.2778 1.2602 1.1830 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3149 6.0986 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.040079 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5307 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5729 0.3160 0.0572 0.4209 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.361704 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432059748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2369967451 = 26.189229727 sum_i Sigma_oo(i)*n(i)/2= 82.0152630944 *n/2= 82.0124867189 :EORB -0.701984139926 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325963071 Ry :2S 001: 2S -431.308736912 Ry :2PP001: 2P* -406.201374115 Ry :2P 001: 2P -378.143452327 Ry :3S 001: 3S -90.233099796 Ry :3PP001: 3P* -79.700247289 Ry :3P 001: 3P -74.276817815 Ry :3DD001: 3D* -55.807425814 Ry :3D 001: 3D -54.651418159 Ry :4S 001: 4S -16.878353027 Ry :4PP001: 4P* -13.050260984 Ry :4P 001: 4P -11.920104748 Ry :4DD001: 4D* -5.670364439 Ry :4D 001: 4D -5.478297813 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280552120 Ry :2S 002: 2S -59.205253288 Ry :2PP002: 2P* -50.907410314 Ry :2P 002: 2P -49.989992320 Ry :3S 002: 3S -5.874135597 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.275 0.000 0.000 -455.275 :1S 003: 1S -860.107067264 Ry :2S 003: 2S -108.239736535 Ry :2PP003: 2P* -96.596264917 Ry :2P 003: 2P -93.908983429 Ry :3S 003: 3S -12.996928014 Ry :3PP003: 3P* -9.085899926 Ry :3P 003: 3P -8.716858832 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903284 0.000000 485343.557160 485746.460444 :RTO002: 2 6.071437 0.000000 15302.944454 15309.015891 :RTO003: 3 40.992535 0.000000 36570.165582 36611.158117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0339059 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698269 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345330 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028739 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000722 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002240 :DIS : CHARGE DISTANCE ( 0.0007540 for atom 2 spin 1) 0.0004056 :BIG check (qbig,qrms,qtot) 0.251D-03 0.353D-03 0.406D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66775 DISTAN 0.0001474 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003028 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 6.5132 Expected 0.9924 Next 0.1266 All 7.1105 :INFO : Bounds 0.453D-01 0.200D+00 0.790D+00 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 4.436 RED 6.513 PRED 0.992 NEXT 0.127 :INFO : DMIXM and Projections 0.453D-01 0.127D+00 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.156D-03 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.360D-03 |PRATT|= 0.645D-03 ANGLE= 45.4 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553606 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698270 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345292 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985140 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.068 0.000 0.000 123.068 partial forces TOTAL FORCE 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 0.000 123.068 partial forces TOTAL FORCE WITH 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 123.068000000 partial forces ------- Ba122.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 = 0.17815E+00 :EFG001: EFG = -8.25003 *10**21 V / m**2 V20 TOT/SRF= -7.14473 -0.04166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12501 0.00000 0.00000 4.12501 0.00000 0.00000 0.00000 4.12501 0.00000 0.00000 4.12501 0.00000 0.00000 0.00000 -8.25003 0.00000 0.00000 -8.25003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.05557 *10**21 V / m**2 V20 TOT/SRF= 0.91415 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52778 0.00000 0.00000 -0.52778 0.00000 0.00000 0.00000 -0.52778 0.00000 0.00000 -0.52778 0.00000 0.00000 0.00000 1.05557 0.00000 0.00000 1.05557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30879 *10**21 V / m**2 V20 TOT/SRF= -0.26742 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15439 0.00000 0.00000 0.15439 0.00000 0.00000 0.00000 0.15439 0.00000 0.00000 0.15439 0.00000 0.00000 0.00000 -0.30879 0.00000 0.00000 -0.30879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.246 0.000 0.000 578.246 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109503E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109503E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038320E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038320E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859126E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859126E-03 :DEN : DENSITY INTEGRALS = -12241.303311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77958 -0.77958 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51967 -0.77958 -0.74009 v5,v5c,v5x -1.51967 -0.77958 -0.74009 :VZERY:v0,v0c,v0x -1.84202 -1.07958 -0.76243 v5,v5c,v5x -1.84202 -1.07958 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849176 -3.3849176 -3.3799148 -3.3799148 -3.3768859 :EIG00006: -3.3758042 -2.0032404 -2.0032262 -2.0032262 -2.0032162 :EIG00011: -2.0032162 -2.0031778 -2.0023470 -2.0022870 -2.0022201 :EIG00016: -2.0021396 -1.4607681 -0.4017403 -0.3577067 -0.3577067 :EIG00021: -0.3151127 -0.1766615 0.1964873 0.2980918 0.3114685 :EIG00026: 0.3114685 0.3517156 0.3779784 0.3779784 0.4540399 :EIG00031: 0.4579317 0.4969407 0.5173227 0.5173227 0.5408574 :EIG00036: 0.6200131 0.7191280 0.7256863 0.7256863 0.7897201 :EIG00041: 0.8522484 0.8795153 0.9021152 0.9596358 0.9596358 :EIG00046: 0.9784653 1.1287616 1.1332208 1.1332208 1.1677167 :EIG00051: 1.1895819 1.1952512 1.1960313 1.1960313 1.2329148 :EIG00056: 1.2329148 1.2871044 1.4078416 1.4078416 1.4771021 :EIG00061: 1.5350629 1.5642168 1.5782654 1.5904385 1.5904385 :EIG00066: 1.6492876 1.8968460 1.9006387 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303211 0.344860 2.00000000 :BAN00027: 27 0.318545 0.361740 2.00000000 :BAN00028: 28 0.334859 0.394053 2.00000000 :BAN00029: 29 0.367696 0.419984 2.00000000 :BAN00030: 30 0.402365 0.457167 2.00000000 :BAN00031: 31 0.411669 0.497035 2.00000000 :BAN00032: 32 0.425730 0.502778 2.00000000 :BAN00033: 33 0.449572 0.531295 1.94073574 :BAN00034: 34 0.462091 0.532044 1.86480335 :BAN00035: 35 0.478988 0.605956 0.12696991 :BAN00036: 36 0.485979 0.632941 0.06749100 :BAN00037: 37 0.561101 0.719128 0.00000000 :BAN00038: 38 0.568451 0.725686 0.00000000 :BAN00039: 39 0.688535 0.842932 0.00000000 :BAN00040: 40 0.754870 0.907374 0.00000000 :BAN00041: 41 0.839337 0.960801 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00815 :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 = 0.60089 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.222986 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034802 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1750 0.0268 2.1248 4.3084 0.0000 1.2778 1.2603 1.1830 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3149 6.0986 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.041447 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5307 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5729 0.3160 0.0572 0.4209 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.361714 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432134877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2369967451 = 26.189229727 sum_i Sigma_oo(i)*n(i)/2= 82.0152630944 *n/2= 82.0124867189 :EORB -0.701984139926 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325979737 Ry :2S 001: 2S -431.308752428 Ry :2PP001: 2P* -406.201389900 Ry :2P 001: 2P -378.143468021 Ry :3S 001: 3S -90.233112376 Ry :3PP001: 3P* -79.700260018 Ry :3P 001: 3P -74.276830372 Ry :3DD001: 3D* -55.807438822 Ry :3D 001: 3D -54.651431110 Ry :4S 001: 4S -16.878360688 Ry :4PP001: 4P* -13.050268433 Ry :4P 001: 4P -11.920111924 Ry :4DD001: 4D* -5.670371051 Ry :4D 001: 4D -5.478304337 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280562190 Ry :2S 002: 2S -59.205260808 Ry :2PP002: 2P* -50.907418214 Ry :2P 002: 2P -49.990000185 Ry :3S 002: 3S -5.874137540 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.211 0.000 0.000 -455.211 :1S 003: 1S -860.107083998 Ry :2S 003: 2S -108.239749649 Ry :2PP003: 2P* -96.596278764 Ry :2P 003: 2P -93.908997180 Ry :3S 003: 3S -12.996931083 Ry :3PP003: 3P* -9.085902940 Ry :3P 003: 3P -8.716861673 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903544 0.000000 485343.558095 485746.461639 :RTO002: 2 6.071423 0.000000 15302.944541 15309.015964 :RTO003: 3 40.992489 0.000000 36570.166061 36611.158551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503526 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697787 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0339166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553606 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698270 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345292 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007363 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002148 :DIS : CHARGE DISTANCE ( 0.0007363 for atom 2 spin 1) 0.0003963 :BIG check (qbig,qrms,qtot) 0.245D-03 0.344D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66759 DISTAN 0.0001422 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002950 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 0.9694 Expected 0.1266 Next 0.1280 All 0.9737 :INFO : Bounds 0.465D-01 0.200D+00 0.781D+00 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 4.332 RED 0.969 PRED 0.127 NEXT 0.128 :INFO : DMIXM and Projections 0.465D-01 0.128D+00 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.150D-03 ANGLE= 134.5 DEGREES :DIRB : |BROYD|= 0.299D-03 |PRATT|= 0.644D-03 ANGLE= 136.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345329 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985144 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.035 0.000 0.000 123.035 partial forces TOTAL FORCE 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 0.000 123.035 partial forces TOTAL FORCE WITH 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 123.035000000 partial forces ------- Ba122.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 = 0.17815E+00 :EFG001: EFG = -8.24937 *10**21 V / m**2 V20 TOT/SRF= -7.14416 -0.04165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12469 0.00000 0.00000 4.12469 0.00000 0.00000 0.00000 4.12469 0.00000 0.00000 4.12469 0.00000 0.00000 0.00000 -8.24937 0.00000 0.00000 -8.24937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.05441 *10**21 V / m**2 V20 TOT/SRF= 0.91314 -0.03012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52720 0.00000 0.00000 -0.52720 0.00000 0.00000 0.00000 -0.52720 0.00000 0.00000 -0.52720 0.00000 0.00000 0.00000 1.05441 0.00000 0.00000 1.05441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29696E+00 :EFG003: EFG = -0.30812 *10**21 V / m**2 V20 TOT/SRF= -0.26684 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15406 0.00000 0.00000 0.15406 0.00000 0.00000 0.00000 0.15406 0.00000 0.00000 0.15406 0.00000 0.00000 0.00000 -0.30812 0.00000 0.00000 -0.30812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.333 0.000 0.000 578.333 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108990E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3108990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037914E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859193E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859193E-03 :DEN : DENSITY INTEGRALS = -12241.303982 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77958 -0.77958 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51967 -0.77958 -0.74009 v5,v5c,v5x -1.51967 -0.77958 -0.74009 :VZERY:v0,v0c,v0x -1.84202 -1.07958 -0.76244 v5,v5c,v5x -1.84202 -1.07958 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849159 -3.3849159 -3.3799131 -3.3799131 -3.3768868 :EIG00006: -3.3758051 -2.0032426 -2.0032284 -2.0032284 -2.0032184 :EIG00011: -2.0032184 -2.0031800 -2.0023493 -2.0022891 -2.0022224 :EIG00016: -2.0021417 -1.4607646 -0.4017384 -0.3577034 -0.3577034 :EIG00021: -0.3151159 -0.1766641 0.1964860 0.2980912 0.3114668 :EIG00026: 0.3114668 0.3517155 0.3779760 0.3779760 0.4540397 :EIG00031: 0.4579311 0.4969420 0.5173218 0.5173218 0.5408586 :EIG00036: 0.6200144 0.7191269 0.7256852 0.7256852 0.7897185 :EIG00041: 0.8522489 0.8795144 0.9021145 0.9596365 0.9596365 :EIG00046: 0.9784680 1.1287605 1.1332244 1.1332244 1.1677206 :EIG00051: 1.1895847 1.1952550 1.1960345 1.1960345 1.2329135 :EIG00056: 1.2329135 1.2871045 1.4078424 1.4078424 1.4771007 :EIG00061: 1.5350637 1.5642161 1.5782639 1.5904401 1.5904401 :EIG00066: 1.6492895 1.8968444 1.9006374 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303209 0.344858 2.00000000 :BAN00027: 27 0.318544 0.361739 2.00000000 :BAN00028: 28 0.334857 0.394052 2.00000000 :BAN00029: 29 0.367694 0.419984 2.00000000 :BAN00030: 30 0.402364 0.457167 2.00000000 :BAN00031: 31 0.411667 0.497037 2.00000000 :BAN00032: 32 0.425730 0.502777 2.00000000 :BAN00033: 33 0.449572 0.531294 1.94073307 :BAN00034: 34 0.462090 0.532042 1.86479944 :BAN00035: 35 0.478987 0.605957 0.12696415 :BAN00036: 36 0.485979 0.632941 0.06748625 :BAN00037: 37 0.561101 0.719127 0.00000000 :BAN00038: 38 0.568451 0.725685 0.00000000 :BAN00039: 39 0.688536 0.842931 0.00000000 :BAN00040: 40 0.754871 0.907375 0.00000000 :BAN00041: 41 0.839338 0.960802 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00815 :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 = 0.60089 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072167 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.222943 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1750 0.0268 2.1248 4.3084 0.0000 1.2778 1.2602 1.1830 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3149 6.0986 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.040513 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5307 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5729 0.3160 0.0572 0.4209 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.361708 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432180525 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2369967451 = 26.189229727 sum_i Sigma_oo(i)*n(i)/2= 82.0152630944 *n/2= 82.0124867189 :EORB -0.701984139926 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325963386 Ry :2S 001: 2S -431.308737218 Ry :2PP001: 2P* -406.201374421 Ry :2P 001: 2P -378.143452633 Ry :3S 001: 3S -90.233100023 Ry :3PP001: 3P* -79.700247521 Ry :3P 001: 3P -74.276818038 Ry :3DD001: 3D* -55.807426056 Ry :3D 001: 3D -54.651418399 Ry :4S 001: 4S -16.878352769 Ry :4PP001: 4P* -13.050260696 Ry :4P 001: 4P -11.920104423 Ry :4DD001: 4D* -5.670364031 Ry :4D 001: 4D -5.478297393 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280553342 Ry :2S 002: 2S -59.205254444 Ry :2PP002: 2P* -50.907411475 Ry :2P 002: 2P -49.989993481 Ry :3S 002: 3S -5.874136482 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.265 0.000 0.000 -455.265 :1S 003: 1S -860.107077753 Ry :2S 003: 2S -108.239745686 Ry :2PP003: 2P* -96.596274339 Ry :2P 003: 2P -93.908992815 Ry :3S 003: 3S -12.996933125 Ry :3PP003: 3P* -9.085904997 Ry :3P 003: 3P -8.716863824 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903243 0.000000 485343.557236 485746.460479 :RTO002: 2 6.071436 0.000000 15302.944453 15309.015889 :RTO003: 3 40.992580 0.000000 36570.165739 36611.158320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697723 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0339094 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002275 :DIS : CHARGE DISTANCE ( 0.0007511 for atom 2 spin 1) 0.0004067 :BIG check (qbig,qrms,qtot) 0.250D-03 0.352D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66770 DISTAN 0.0001465 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003017 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 1.0263 Expected 0.1280 Next 0.1242 All 1.0231 :INFO : Bounds 0.455D-01 0.200D+00 0.805D+00 0.455D-01 :DIRM : MEMORY 8/8 RESCALE 4.230 RED 1.026 PRED 0.128 NEXT 0.124 :INFO : DMIXM and Projections 0.455D-01 0.124D+00 :DIRP : |BROYD|= 0.100D-03 |PRATT|= 0.148D-03 ANGLE= 77.9 DEGREES :DIRB : |BROYD|= 0.270D-03 |PRATT|= 0.643D-03 ANGLE= 45.4 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698247 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028847 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985142 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.068 0.000 0.000 123.068 partial forces TOTAL FORCE 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 0.000 123.068 partial forces TOTAL FORCE WITH 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 123.068000000 partial forces ------- Ba122.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 = 0.17815E+00 :EFG001: EFG = -8.24875 *10**21 V / m**2 V20 TOT/SRF= -7.14362 -0.04166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12437 0.00000 0.00000 4.12437 0.00000 0.00000 0.00000 4.12437 0.00000 0.00000 4.12437 0.00000 0.00000 0.00000 -8.24875 0.00000 0.00000 -8.24875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.05448 *10**21 V / m**2 V20 TOT/SRF= 0.91320 -0.03011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52724 0.00000 0.00000 -0.52724 0.00000 0.00000 0.00000 -0.52724 0.00000 0.00000 -0.52724 0.00000 0.00000 0.00000 1.05448 0.00000 0.00000 1.05448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29697E+00 :EFG003: EFG = -0.30737 *10**21 V / m**2 V20 TOT/SRF= -0.26619 -0.00697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15369 0.00000 0.00000 0.15369 0.00000 0.00000 0.00000 0.15369 0.00000 0.00000 0.15369 0.00000 0.00000 0.00000 -0.30737 0.00000 0.00000 -0.30737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.283 0.000 0.000 578.283 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109123E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3109123E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038158E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038158E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859349E-03 :DEN : DENSITY INTEGRALS = -12241.304235 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77958 -0.77958 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07958 -1.07958 :VZERO:v0,v0c,v0x -1.51967 -0.77958 -0.74009 v5,v5c,v5x -1.51967 -0.77958 -0.74009 :VZERY:v0,v0c,v0x -1.84202 -1.07958 -0.76244 v5,v5c,v5x -1.84202 -1.07958 -0.76244 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849159 -3.3849159 -3.3799131 -3.3799131 -3.3768869 :EIG00006: -3.3758052 -2.0032277 -2.0032138 -2.0032138 -2.0032038 :EIG00011: -2.0032038 -2.0031651 -2.0023343 -2.0022746 -2.0022074 :EIG00016: -2.0021272 -1.4607709 -0.4017419 -0.3577096 -0.3577096 :EIG00021: -0.3151104 -0.1766595 0.1964879 0.2980936 0.3114694 :EIG00026: 0.3114694 0.3517177 0.3779797 0.3779797 0.4540392 :EIG00031: 0.4579312 0.4969429 0.5173232 0.5173232 0.5408594 :EIG00036: 0.6200099 0.7191293 0.7256871 0.7256871 0.7897206 :EIG00041: 0.8522469 0.8795150 0.9021165 0.9596352 0.9596352 :EIG00046: 0.9784629 1.1287607 1.1332186 1.1332186 1.1677146 :EIG00051: 1.1895802 1.1952494 1.1960297 1.1960297 1.2329157 :EIG00056: 1.2329157 1.2871036 1.4078412 1.4078412 1.4771029 :EIG00061: 1.5350627 1.5642173 1.5782668 1.5904373 1.5904373 :EIG00066: 1.6492862 1.8968459 1.9006390 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303212 0.344861 2.00000000 :BAN00027: 27 0.318547 0.361742 2.00000000 :BAN00028: 28 0.334860 0.394054 2.00000000 :BAN00029: 29 0.367697 0.419985 2.00000000 :BAN00030: 30 0.402366 0.457167 2.00000000 :BAN00031: 31 0.411669 0.497038 2.00000000 :BAN00032: 32 0.425731 0.502777 2.00000000 :BAN00033: 33 0.449573 0.531296 1.94073482 :BAN00034: 34 0.462091 0.532044 1.86480673 :BAN00035: 35 0.478988 0.605956 0.12697003 :BAN00036: 36 0.485980 0.632941 0.06748843 :BAN00037: 37 0.561102 0.719129 0.00000000 :BAN00038: 38 0.568452 0.725687 0.00000000 :BAN00039: 39 0.688532 0.842931 0.00000000 :BAN00040: 40 0.754869 0.907371 0.00000000 :BAN00041: 41 0.839335 0.960801 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00815 :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 = 0.60089 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.222955 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1750 0.0268 2.1248 4.3084 0.0000 1.2778 1.2602 1.1830 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3149 6.0986 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.040639 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803901 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5307 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5729 0.3160 0.0572 0.4209 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.361680 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431862596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2369967451 = 26.189229727 sum_i Sigma_oo(i)*n(i)/2= 82.0152630944 *n/2= 82.0124867189 :EORB -0.701984139926 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325982091 Ry :2S 001: 2S -431.308754362 Ry :2PP001: 2P* -406.201391931 Ry :2P 001: 2P -378.143470019 Ry :3S 001: 3S -90.233113635 Ry :3PP001: 3P* -79.700261306 Ry :3P 001: 3P -74.276831640 Ry :3DD001: 3D* -55.807440159 Ry :3D 001: 3D -54.651432439 Ry :4S 001: 4S -16.878362254 Ry :4PP001: 4P* -13.050270048 Ry :4P 001: 4P -11.920113589 Ry :4DD001: 4D* -5.670372850 Ry :4D 001: 4D -5.478306154 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280561982 Ry :2S 002: 2S -59.205260327 Ry :2PP002: 2P* -50.907417792 Ry :2P 002: 2P -49.989999758 Ry :3S 002: 3S -5.874136739 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.244 0.000 0.000 -455.244 :1S 003: 1S -860.107056153 Ry :2S 003: 2S -108.239725425 Ry :2PP003: 2P* -96.596253808 Ry :2P 003: 2P -93.908972320 Ry :3S 003: 3S -12.996917770 Ry :3PP003: 3P* -9.085889734 Ry :3P 003: 3P -8.716848677 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903665 0.000000 485343.558115 485746.461779 :RTO002: 2 6.071424 0.000000 15302.944574 15309.015998 :RTO003: 3 40.992367 0.000000 36570.165599 36611.157966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2503702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0339135 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030929 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698247 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028847 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000713 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007370 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002022 :DIS : CHARGE DISTANCE ( 0.0007370 for atom 2 spin 1) 0.0003900 :BIG check (qbig,qrms,qtot) 0.246D-03 0.343D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66777 DISTAN 0.0001448 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0002958 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 0.9846 Expected 0.1242 Next 0.1090 All 0.9808 :INFO : Bounds 0.464D-01 0.200D+00 0.917D+00 0.464D-01 :DIRM : MEMORY 8/8 RESCALE 4.132 RED 0.985 PRED 0.124 NEXT 0.109 :INFO : DMIXM and Projections 0.464D-01 0.109D+00 :DIRP : |BROYD|= 0.378D-03 |PRATT|= 0.146D-03 ANGLE= 87.5 DEGREES :DIRB : |BROYD|= 0.953D-03 |PRATT|= 0.642D-03 ANGLE= 137.0 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2553944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698183 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985143 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.039 0.000 0.000 123.039 partial forces TOTAL FORCE 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 0.000 123.039 partial forces TOTAL FORCE WITH 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 123.039000000 partial forces ------- Ba122.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 = 0.17814E+00 :EFG001: EFG = -8.25138 *10**21 V / m**2 V20 TOT/SRF= -7.14591 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12569 0.00000 0.00000 4.12569 0.00000 0.00000 0.00000 4.12569 0.00000 0.00000 4.12569 0.00000 0.00000 0.00000 -8.25138 0.00000 0.00000 -8.25138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.06426 *10**21 V / m**2 V20 TOT/SRF= 0.92167 -0.03012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53213 0.00000 0.00000 -0.53213 0.00000 0.00000 0.00000 -0.53213 0.00000 0.00000 -0.53213 0.00000 0.00000 0.00000 1.06426 0.00000 0.00000 1.06426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29698E+00 :EFG003: EFG = -0.30820 *10**21 V / m**2 V20 TOT/SRF= -0.26691 -0.00696 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15410 0.00000 0.00000 0.15410 0.00000 0.00000 0.00000 0.15410 0.00000 0.00000 0.15410 0.00000 0.00000 0.00000 -0.30820 0.00000 0.00000 -0.30820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.158 0.000 0.000 578.158 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110878E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110878E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037871E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859207E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859207E-03 :DEN : DENSITY INTEGRALS = -12241.306045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07959 -1.07959 :VZERO:v0,v0c,v0x -1.51967 -0.77959 -0.74008 v5,v5c,v5x -1.51967 -0.77959 -0.74008 :VZERY:v0,v0c,v0x -1.84202 -1.07959 -0.76243 v5,v5c,v5x -1.84202 -1.07959 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848957 -3.3848957 -3.3798928 -3.3798928 -3.3768857 :EIG00006: -3.3758041 -2.0032236 -2.0032098 -2.0032098 -2.0031998 :EIG00011: -2.0031998 -2.0031609 -2.0023302 -2.0022705 -2.0022033 :EIG00016: -2.0021232 -1.4607706 -0.4017404 -0.3577102 -0.3577102 :EIG00021: -0.3151040 -0.1766536 0.1964925 0.2981062 0.3114769 :EIG00026: 0.3114769 0.3517348 0.3779869 0.3779869 0.4540448 :EIG00031: 0.4579378 0.4969638 0.5173306 0.5173306 0.5408799 :EIG00036: 0.6200156 0.7191370 0.7256934 0.7256934 0.7897266 :EIG00041: 0.8522511 0.8795206 0.9021279 0.9596379 0.9596379 :EIG00046: 0.9784621 1.1287662 1.1332206 1.1332206 1.1677173 :EIG00051: 1.1895842 1.1952526 1.1960328 1.1960328 1.2329212 :EIG00056: 1.2329212 1.2871093 1.4078464 1.4078464 1.4771079 :EIG00061: 1.5350696 1.5642232 1.5782756 1.5904424 1.5904424 :EIG00066: 1.6492938 1.8968519 1.9006442 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303219 0.344867 2.00000000 :BAN00027: 27 0.318555 0.361753 2.00000000 :BAN00028: 28 0.334870 0.394062 2.00000000 :BAN00029: 29 0.367706 0.420000 2.00000000 :BAN00030: 30 0.402376 0.457174 2.00000000 :BAN00031: 31 0.411678 0.497058 2.00000000 :BAN00032: 32 0.425741 0.502784 2.00000000 :BAN00033: 33 0.449586 0.531304 1.94073019 :BAN00034: 34 0.462098 0.532052 1.86483002 :BAN00035: 35 0.478996 0.605963 0.12696485 :BAN00036: 36 0.485992 0.632947 0.06747494 :BAN00037: 37 0.561115 0.719137 0.00000000 :BAN00038: 38 0.568466 0.725693 0.00000000 :BAN00039: 39 0.688537 0.842936 0.00000000 :BAN00040: 40 0.754873 0.907377 0.00000000 :BAN00041: 41 0.839339 0.960803 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00816 :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 = 0.60090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3786 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.223399 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034752 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1749 0.0268 2.1248 4.3084 0.0000 1.2778 1.2602 1.1829 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3695 0.3149 6.0986 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.034535 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803912 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5307 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5729 0.3160 0.0572 0.4209 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.361981 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.431361305 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2369967451 = 26.189229727 sum_i Sigma_oo(i)*n(i)/2= 82.0152630944 *n/2= 82.0124867189 :EORB -0.701984139926 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325952690 Ry :2S 001: 2S -431.308729236 Ry :2PP001: 2P* -406.201365856 Ry :2P 001: 2P -378.143444267 Ry :3S 001: 3S -90.233097010 Ry :3PP001: 3P* -79.700244267 Ry :3P 001: 3P -74.276815028 Ry :3DD001: 3D* -55.807422389 Ry :3D 001: 3D -54.651414818 Ry :4S 001: 4S -16.878354867 Ry :4PP001: 4P* -13.050262965 Ry :4P 001: 4P -11.920106927 Ry :4DD001: 4D* -5.670367008 Ry :4D 001: 4D -5.478300443 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280533729 Ry :2S 002: 2S -59.205236971 Ry :2PP002: 2P* -50.907393694 Ry :2P 002: 2P -49.989975727 Ry :3S 002: 3S -5.874122489 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.179 0.000 0.000 -455.179 :1S 003: 1S -860.107056539 Ry :2S 003: 2S -108.239724492 Ry :2PP003: 2P* -96.596253137 Ry :2P 003: 2P -93.908971618 Ry :3S 003: 3S -12.996913813 Ry :3PP003: 3P* -9.085885775 Ry :3P 003: 3P -8.716844674 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903577 0.000000 485343.556013 485746.459590 :RTO002: 2 6.071419 0.000000 15302.944289 15309.015708 :RTO003: 3 40.992378 0.000000 36570.166145 36611.158523 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504323 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338658 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2553944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698183 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007911 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002268 :DIS : CHARGE DISTANCE ( 0.0007911 for atom 2 spin 1) 0.0004164 :BIG check (qbig,qrms,qtot) 0.264D-03 0.368D-03 0.416D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66743 DISTAN 0.0001466 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003208 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 1.0489 Expected 0.1090 Next 0.0913 All 1.0810 :INFO : Bounds 0.429D-01 0.200D+00 0.109D+01 0.429D-01 :DIRM : MEMORY 8/8 RESCALE 4.053 RED 1.049 PRED 0.109 NEXT 0.091 :INFO : DMIXM and Projections 0.429D-01 0.913D-01 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.134D-03 ANGLE= 92.6 DEGREES :DIRB : |BROYD|= 0.959D-03 |PRATT|= 0.642D-03 ANGLE= 138.8 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345071 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985137 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.979 0.000 0.000 122.979 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 0.000 122.979 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 122.979000000 partial forces ------- Ba122.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 = 0.17814E+00 :EFG001: EFG = -8.25372 *10**21 V / m**2 V20 TOT/SRF= -7.14793 -0.04167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12686 0.00000 0.00000 4.12686 0.00000 0.00000 0.00000 4.12686 0.00000 0.00000 4.12686 0.00000 0.00000 0.00000 -8.25372 0.00000 0.00000 -8.25372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51026E+00 :EFG002: EFG = 1.07467 *10**21 V / m**2 V20 TOT/SRF= 0.93069 -0.03013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53733 0.00000 0.00000 -0.53733 0.00000 0.00000 0.00000 -0.53733 0.00000 0.00000 -0.53733 0.00000 0.00000 0.00000 1.07467 0.00000 0.00000 1.07467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.30848 *10**21 V / m**2 V20 TOT/SRF= -0.26715 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15424 0.00000 0.00000 0.15424 0.00000 0.00000 0.00000 0.15424 0.00000 0.00000 0.15424 0.00000 0.00000 0.00000 -0.30848 0.00000 0.00000 -0.30848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.027 0.000 0.000 578.027 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112987E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112987E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859160E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859160E-03 :DEN : DENSITY INTEGRALS = -12241.308285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77960 -0.77960 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51968 -0.77960 -0.74008 v5,v5c,v5x -1.51968 -0.77960 -0.74008 :VZERY:v0,v0c,v0x -1.84203 -1.07960 -0.76243 v5,v5c,v5x -1.84203 -1.07960 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848735 -3.3848735 -3.3798705 -3.3798705 -3.3768825 :EIG00006: -3.3758009 -2.0032114 -2.0031979 -2.0031979 -2.0031878 :EIG00011: -2.0031878 -2.0031487 -2.0023180 -2.0022587 -2.0021911 :EIG00016: -2.0021113 -1.4607715 -0.4017392 -0.3577119 -0.3577119 :EIG00021: -0.3150946 -0.1766448 0.1964989 0.2981209 0.3114866 :EIG00026: 0.3114866 0.3517540 0.3779966 0.3779966 0.4540519 :EIG00031: 0.4579460 0.4969869 0.5173398 0.5173398 0.5409024 :EIG00036: 0.6200215 0.7191469 0.7257020 0.7257020 0.7897344 :EIG00041: 0.8522558 0.8795274 0.9021411 0.9596409 0.9596409 :EIG00046: 0.9784604 1.1287727 1.1332218 1.1332218 1.1677190 :EIG00051: 1.1895878 1.1952550 1.1960353 1.1960353 1.2329285 :EIG00056: 1.2329285 1.2871162 1.4078521 1.4078521 1.4771145 :EIG00061: 1.5350771 1.5642303 1.5782864 1.5904477 1.5904477 :EIG00066: 1.6493016 1.8968594 1.9006506 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303229 0.344875 2.00000000 :BAN00027: 27 0.318566 0.361767 2.00000000 :BAN00028: 28 0.334882 0.394071 2.00000000 :BAN00029: 29 0.367717 0.420016 2.00000000 :BAN00030: 30 0.402388 0.457182 2.00000000 :BAN00031: 31 0.411688 0.497082 2.00000000 :BAN00032: 32 0.425752 0.502791 2.00000000 :BAN00033: 33 0.449600 0.531313 1.94072654 :BAN00034: 34 0.462108 0.532061 1.86485583 :BAN00035: 35 0.479007 0.605972 0.12696181 :BAN00036: 36 0.486005 0.632955 0.06746263 :BAN00037: 37 0.561130 0.719147 0.00000000 :BAN00038: 38 0.568481 0.725702 0.00000000 :BAN00039: 39 0.688543 0.842942 0.00000000 :BAN00040: 40 0.754878 0.907384 0.00000000 :BAN00041: 41 0.839344 0.960806 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00817 :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 = 0.60091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072207 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3786 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.223829 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1749 0.0268 2.1248 4.3084 0.0000 1.2778 1.2601 1.1829 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3695 0.3150 6.0985 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.028463 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5307 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5729 0.3161 0.0572 0.4209 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.362286 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430623712 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2369967451 = 26.189229727 sum_i Sigma_oo(i)*n(i)/2= 82.0152630944 *n/2= 82.0124867189 :EORB -0.701984139926 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325929323 Ry :2S 001: 2S -431.308709471 Ry :2PP001: 2P* -406.201345301 Ry :2P 001: 2P -378.143423980 Ry :3S 001: 3S -90.233084202 Ry :3PP001: 3P* -79.700231120 Ry :3P 001: 3P -74.276802229 Ry :3DD001: 3D* -55.807408649 Ry :3D 001: 3D -54.651401200 Ry :4S 001: 4S -16.878349603 Ry :4PP001: 4P* -13.050257957 Ry :4P 001: 4P -11.920102271 Ry :4DD001: 4D* -5.670363051 Ry :4D 001: 4D -5.478296596 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280506964 Ry :2S 002: 2S -59.205213095 Ry :2PP002: 2P* -50.907369344 Ry :2P 002: 2P -49.989951420 Ry :3S 002: 3S -5.874106156 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.114 0.000 0.000 -455.114 :1S 003: 1S -860.107045721 Ry :2S 003: 2S -108.239712928 Ry :2PP003: 2P* -96.596241719 Ry :2P 003: 2P -93.908960183 Ry :3S 003: 3S -12.996901557 Ry :3PP003: 3P* -9.085873566 Ry :3P 003: 3P -8.716832479 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903612 0.000000 485343.554275 485746.457887 :RTO002: 2 6.071418 0.000000 15302.944029 15309.015447 :RTO003: 3 40.992289 0.000000 36570.166688 36611.158978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505091 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698130 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338157 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031072 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345071 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000213 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002427 :DIS : CHARGE DISTANCE ( 0.0008515 for atom 2 spin 1) 0.0004420 :BIG check (qbig,qrms,qtot) 0.284D-03 0.396D-03 0.442D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66709 DISTAN 0.0001497 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003464 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 1.0510 Expected 0.0913 Next 0.0685 All 1.0774 :INFO : Bounds 0.398D-01 0.200D+00 0.146D+01 0.398D-01 :DIRM : MEMORY 8/8 RESCALE 3.989 RED 1.051 PRED 0.091 NEXT 0.068 :INFO : DMIXM and Projections 0.398D-01 0.685D-01 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.125D-03 ANGLE= 124.4 DEGREES :DIRB : |BROYD|= 0.963D-03 |PRATT|= 0.641D-03 ANGLE= 147.6 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698147 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345018 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985131 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.913 0.000 0.000 122.913 partial forces TOTAL FORCE 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 0.000 122.913 partial forces TOTAL FORCE WITH 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 122.913000000 partial forces ------- Ba122.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 = 0.17815E+00 :EFG001: EFG = -8.25326 *10**21 V / m**2 V20 TOT/SRF= -7.14753 -0.04166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12663 0.00000 0.00000 4.12663 0.00000 0.00000 0.00000 4.12663 0.00000 0.00000 4.12663 0.00000 0.00000 0.00000 -8.25326 0.00000 0.00000 -8.25326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.07861 *10**21 V / m**2 V20 TOT/SRF= 0.93410 -0.03015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53930 0.00000 0.00000 -0.53930 0.00000 0.00000 0.00000 -0.53930 0.00000 0.00000 -0.53930 0.00000 0.00000 0.00000 1.07861 0.00000 0.00000 1.07861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.30578 *10**21 V / m**2 V20 TOT/SRF= -0.26482 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15289 0.00000 0.00000 0.15289 0.00000 0.00000 0.00000 0.15289 0.00000 0.00000 0.15289 0.00000 0.00000 0.00000 -0.30578 0.00000 0.00000 -0.30578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.202 0.000 0.000 578.202 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114234E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114234E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037295E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4037295E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859557E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859557E-03 :DEN : DENSITY INTEGRALS = -12241.309823 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51967 -0.77959 -0.74008 v5,v5c,v5x -1.51967 -0.77959 -0.74008 :VZERY:v0,v0c,v0x -1.84203 -1.07960 -0.76243 v5,v5c,v5x -1.84203 -1.07960 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848606 -3.3848606 -3.3798576 -3.3798576 -3.3768767 :EIG00006: -3.3757951 -2.0032081 -2.0031953 -2.0031953 -2.0031853 :EIG00011: -2.0031853 -2.0031455 -2.0023147 -2.0022564 -2.0021878 :EIG00016: -2.0021091 -1.4607588 -0.4017307 -0.3576989 -0.3576989 :EIG00021: -0.3150952 -0.1766432 0.1965026 0.2981259 0.3114893 :EIG00026: 0.3114893 0.3517606 0.3779981 0.3779981 0.4540587 :EIG00031: 0.4579519 0.4969983 0.5173437 0.5173437 0.5409132 :EIG00036: 0.6200351 0.7191518 0.7257077 0.7257077 0.7897374 :EIG00041: 0.8522642 0.8795314 0.9021454 0.9596464 0.9596464 :EIG00046: 0.9784716 1.1287765 1.1332345 1.1332345 1.1677318 :EIG00051: 1.1895983 1.1952672 1.1960457 1.1960457 1.2329317 :EIG00056: 1.2329317 1.2871243 1.4078580 1.4078580 1.4771167 :EIG00061: 1.5350837 1.5642330 1.5782882 1.5904559 1.5904559 :EIG00066: 1.6493121 1.8968620 1.9006526 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303232 0.344877 2.00000000 :BAN00027: 27 0.318570 0.361771 2.00000000 :BAN00028: 28 0.334885 0.394074 2.00000000 :BAN00029: 29 0.367720 0.420022 2.00000000 :BAN00030: 30 0.402392 0.457188 2.00000000 :BAN00031: 31 0.411691 0.497093 2.00000000 :BAN00032: 32 0.425758 0.502797 2.00000000 :BAN00033: 33 0.449607 0.531316 1.94072826 :BAN00034: 34 0.462114 0.532065 1.86486056 :BAN00035: 35 0.479012 0.605981 0.12695486 :BAN00036: 36 0.486012 0.632963 0.06745633 :BAN00037: 37 0.561138 0.719152 0.00000000 :BAN00038: 38 0.568490 0.725708 0.00000000 :BAN00039: 39 0.688555 0.842947 0.00000000 :BAN00040: 40 0.754888 0.907396 0.00000000 :BAN00041: 41 0.839354 0.960813 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00818 :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 = 0.60092 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072196 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3786 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.223689 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1749 0.0268 2.1248 4.3084 0.0000 1.2778 1.2601 1.1829 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3695 0.3150 6.0985 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.026156 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803929 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5307 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5730 0.3161 0.0572 0.4209 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.362498 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430236904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2369967451 = 26.189229727 sum_i Sigma_oo(i)*n(i)/2= 82.0152630944 *n/2= 82.0124867189 :EORB -0.701984139926 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325917545 Ry :2S 001: 2S -431.308696834 Ry :2PP001: 2P* -406.201332858 Ry :2P 001: 2P -378.143411471 Ry :3S 001: 3S -90.233069973 Ry :3PP001: 3P* -79.700216961 Ry :3P 001: 3P -74.276788008 Ry :3DD001: 3D* -55.807394620 Ry :3D 001: 3D -54.651387146 Ry :4S 001: 4S -16.878334776 Ry :4PP001: 4P* -13.050243165 Ry :4P 001: 4P -11.920087503 Ry :4DD001: 4D* -5.670348408 Ry :4D 001: 4D -5.478281966 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280493615 Ry :2S 002: 2S -59.205195312 Ry :2PP002: 2P* -50.907351977 Ry :2P 002: 2P -49.989934019 Ry :3S 002: 3S -5.874094677 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.212 0.000 0.000 -455.212 :1S 003: 1S -860.107041624 Ry :2S 003: 2S -108.239708704 Ry :2PP003: 2P* -96.596237496 Ry :2P 003: 2P -93.908955962 Ry :3S 003: 3S -12.996898605 Ry :3PP003: 3P* -9.085870654 Ry :3P 003: 3P -8.716829606 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903016 0.000000 485343.554487 485746.457503 :RTO002: 2 6.071476 0.000000 15302.943862 15309.015338 :RTO003: 3 40.992363 0.000000 36570.166922 36611.159285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505345 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698020 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031207 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698147 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345018 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009256 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002667 :DIS : CHARGE DISTANCE ( 0.0009256 for atom 2 spin 1) 0.0004820 :BIG check (qbig,qrms,qtot) 0.309D-03 0.431D-03 0.482D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66695 DISTAN 0.0001586 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0003714 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 1.0658 Expected 0.0685 Next 0.0587 All 1.0717 :INFO : Bounds 0.371D-01 0.200D+00 0.170D+01 0.371D-01 :DIRM : MEMORY 8/8 RESCALE 3.929 RED 1.066 PRED 0.068 NEXT 0.059 :INFO : DMIXM and Projections 0.371D-01 0.587D-01 :DIRP : |BROYD|= 0.402D-03 |PRATT|= 0.122D-03 ANGLE= 142.2 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.641D-03 ANGLE= 150.5 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554751 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345008 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985130 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.990 0.000 0.000 122.990 partial forces TOTAL FORCE 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 0.000 122.990 partial forces TOTAL FORCE WITH 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 122.990000000 partial forces ------- Ba122.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 = 0.17817E+00 :EFG001: EFG = -8.25186 *10**21 V / m**2 V20 TOT/SRF= -7.14632 -0.04164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12593 0.00000 0.00000 4.12593 0.00000 0.00000 0.00000 4.12593 0.00000 0.00000 4.12593 0.00000 0.00000 0.00000 -8.25186 0.00000 0.00000 -8.25186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.08421 *10**21 V / m**2 V20 TOT/SRF= 0.93895 -0.03017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54211 0.00000 0.00000 -0.54211 0.00000 0.00000 0.00000 -0.54211 0.00000 0.00000 -0.54211 0.00000 0.00000 0.00000 1.08421 0.00000 0.00000 1.08421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.30005 *10**21 V / m**2 V20 TOT/SRF= -0.25985 -0.00694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15003 0.00000 0.00000 0.15003 0.00000 0.00000 0.00000 0.15003 0.00000 0.00000 0.15003 0.00000 0.00000 0.00000 -0.30005 0.00000 0.00000 -0.30005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.482 0.000 0.000 578.482 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115478E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3115478E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036315E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4036315E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860476E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3860476E-03 :DEN : DENSITY INTEGRALS = -12241.311593 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77957 -0.77957 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07960 -1.07960 :VZERO:v0,v0c,v0x -1.51966 -0.77957 -0.74008 v5,v5c,v5x -1.51966 -0.77957 -0.74008 :VZERY:v0,v0c,v0x -1.84204 -1.07960 -0.76243 v5,v5c,v5x -1.84204 -1.07960 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848390 -3.3848390 -3.3798358 -3.3798358 -3.3768716 :EIG00006: -3.3757899 -2.0032054 -2.0031941 -2.0031941 -2.0031841 :EIG00011: -2.0031841 -2.0031427 -2.0023120 -2.0022556 -2.0021851 :EIG00016: -2.0021082 -1.4607411 -0.4017192 -0.3576807 -0.3576807 :EIG00021: -0.3150976 -0.1766426 0.1965065 0.2981343 0.3114922 :EIG00026: 0.3114922 0.3517729 0.3779990 0.3779990 0.4540666 :EIG00031: 0.4579587 0.4970185 0.5173487 0.5173487 0.5409321 :EIG00036: 0.6200528 0.7191578 0.7257143 0.7257143 0.7897402 :EIG00041: 0.8522750 0.8795356 0.9021522 0.9596542 0.9596542 :EIG00046: 0.9784872 1.1287797 1.1332515 1.1332515 1.1677488 :EIG00051: 1.1896122 1.1952833 1.1960593 1.1960593 1.2329356 :EIG00056: 1.2329356 1.2871340 1.4078653 1.4078653 1.4771186 :EIG00061: 1.5350921 1.5642352 1.5782904 1.5904662 1.5904662 :EIG00066: 1.6493256 1.8968638 1.9006545 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303234 0.344878 2.00000000 :BAN00027: 27 0.318574 0.361777 2.00000000 :BAN00028: 28 0.334889 0.394077 2.00000000 :BAN00029: 29 0.367723 0.420033 2.00000000 :BAN00030: 30 0.402398 0.457195 2.00000000 :BAN00031: 31 0.411694 0.497113 2.00000000 :BAN00032: 32 0.425767 0.502805 2.00000000 :BAN00033: 33 0.449618 0.531320 1.94073039 :BAN00034: 34 0.462121 0.532069 1.86488074 :BAN00035: 35 0.479020 0.605993 0.12694497 :BAN00036: 36 0.486023 0.632972 0.06744390 :BAN00037: 37 0.561151 0.719158 0.00000000 :BAN00038: 38 0.568503 0.725714 0.00000000 :BAN00039: 39 0.688570 0.842952 0.00000000 :BAN00040: 40 0.754900 0.907412 0.00000000 :BAN00041: 41 0.839368 0.960821 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00819 :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 = 0.60093 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3786 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.223439 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034635 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4332 6.1748 0.0268 2.1248 4.3084 0.0000 1.2778 1.2600 1.1828 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3410 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3695 0.3150 6.0985 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.020515 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803956 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590710.0168 0.0102 0.5307 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5730 0.3161 0.0572 0.4209 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.362858 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.429727182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2369967451 = 26.189229727 sum_i Sigma_oo(i)*n(i)/2= 82.0152630944 *n/2= 82.0124867189 :EORB -0.701984139926 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325914333 Ry :2S 001: 2S -431.308690380 Ry :2PP001: 2P* -406.201327129 Ry :2P 001: 2P -378.143405496 Ry :3S 001: 3S -90.233057219 Ry :3PP001: 3P* -79.700204503 Ry :3P 001: 3P -74.276775261 Ry :3DD001: 3D* -55.807382695 Ry :3D 001: 3D -54.651375115 Ry :4S 001: 4S -16.878316965 Ry :4PP001: 4P* -13.050225277 Ry :4P 001: 4P -11.920069469 Ry :4DD001: 4D* -5.670330213 Ry :4D 001: 4D -5.478263733 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280475977 Ry :2S 002: 2S -59.205169916 Ry :2PP002: 2P* -50.907327370 Ry :2P 002: 2P -49.989909346 Ry :3S 002: 3S -5.874077111 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.368 0.000 0.000 -455.368 :1S 003: 1S -860.107037024 Ry :2S 003: 2S -108.239703961 Ry :2PP003: 2P* -96.596232729 Ry :2P 003: 2P -93.908951201 Ry :3S 003: 3S -12.996896504 Ry :3PP003: 3P* -9.085868618 Ry :3P 003: 3P -8.716827641 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902271 0.000000 485343.555755 485746.458026 :RTO002: 2 6.071562 0.000000 15302.943669 15309.015231 :RTO003: 3 40.992514 0.000000 36570.167101 36611.159615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2505874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0337493 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8031474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554751 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345008 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010471 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003084 :DIS : CHARGE DISTANCE ( 0.0010471 for atom 2 spin 1) 0.0005509 :BIG check (qbig,qrms,qtot) 0.349D-03 0.488D-03 0.551D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66685 DISTAN 0.0001756 :CHARG: CLM CHARGE TOTAL 6.83094 DISTAN 0.0004143 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 1.1115 Expected 0.0587 Next 0.0417 All 1.1154 :INFO : Bounds 0.333D-01 0.200D+00 0.240D+01 0.333D-01 :DIRM : MEMORY 8/8 RESCALE 3.873 RED 1.111 PRED 0.059 NEXT 0.042 :INFO : DMIXM and Projections 0.333D-01 0.417D-01 :DIRP : |BROYD|= 0.555D-03 |PRATT|= 0.119D-03 ANGLE= 20.1 DEGREES :DIRB : |BROYD|= 0.238D-02 |PRATT|= 0.641D-03 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985124 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.114 0.000 0.000 123.114 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 0.000 123.114 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 123.114000000 partial forces ------- Ba122.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 = 0.17815E+00 :EFG001: EFG = -8.25396 *10**21 V / m**2 V20 TOT/SRF= -7.14814 -0.04166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12698 0.00000 0.00000 4.12698 0.00000 0.00000 0.00000 4.12698 0.00000 0.00000 4.12698 0.00000 0.00000 0.00000 -8.25396 0.00000 0.00000 -8.25396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51025E+00 :EFG002: EFG = 1.07548 *10**21 V / m**2 V20 TOT/SRF= 0.93140 -0.03015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53774 0.00000 0.00000 -0.53774 0.00000 0.00000 0.00000 -0.53774 0.00000 0.00000 -0.53774 0.00000 0.00000 0.00000 1.07548 0.00000 0.00000 1.07548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.30973 *10**21 V / m**2 V20 TOT/SRF= -0.26823 -0.00695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15486 0.00000 0.00000 0.15486 0.00000 0.00000 0.00000 0.15486 0.00000 0.00000 0.15486 0.00000 0.00000 0.00000 -0.30973 0.00000 0.00000 -0.30973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 578.187 0.000 0.000 578.187 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114951E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4038350E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858833E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858833E-03 :DEN : DENSITY INTEGRALS = -12241.310264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77959 -0.77959 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07961 -1.07961 :VZERO:v0,v0c,v0x -1.51966 -0.77959 -0.74007 v5,v5c,v5x -1.51966 -0.77959 -0.74007 :VZERY:v0,v0c,v0x -1.84203 -1.07961 -0.76242 v5,v5c,v5x -1.84203 -1.07961 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848743 -3.3848743 -3.3798713 -3.3798713 -3.3768694 :EIG00006: -3.3757877 -2.0032025 -2.0031888 -2.0031888 -2.0031788 :EIG00011: -2.0031788 -2.0031399 -2.0023090 -2.0022496 -2.0021821 :EIG00016: -2.0021022 -1.4607583 -0.4017299 -0.3576986 -0.3576986 :EIG00021: -0.3150927 -0.1766406 0.1965046 0.2981192 0.3114898 :EIG00026: 0.3114898 0.3517491 0.3779992 0.3779992 0.4540611 :EIG00031: 0.4579540 0.4969830 0.5173433 0.5173433 0.5408988 :EIG00036: 0.6200367 0.7191520 0.7257094 0.7257094 0.7897395 :EIG00041: 0.8522658 0.8795330 0.9021410 0.9596460 0.9596460 :EIG00046: 0.9784722 1.1287795 1.1332362 1.1332362 1.1677333 :EIG00051: 1.1895992 1.1952689 1.1960468 1.1960468 1.2329325 :EIG00056: 1.2329325 1.2871268 1.4078587 1.4078587 1.4771185 :EIG00061: 1.5350834 1.5642354 1.5782870 1.5904576 1.5904576 :EIG00066: 1.6493125 1.8968647 1.9006534 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303232 0.344879 2.00000000 :BAN00027: 27 0.318569 0.361768 2.00000000 :BAN00028: 28 0.334883 0.394072 2.00000000 :BAN00029: 29 0.367719 0.420014 2.00000000 :BAN00030: 30 0.402389 0.457190 2.00000000 :BAN00031: 31 0.411689 0.497078 2.00000000 :BAN00032: 32 0.425756 0.502798 2.00000000 :BAN00033: 33 0.449601 0.531316 1.94073441 :BAN00034: 34 0.462114 0.532064 1.86483126 :BAN00035: 35 0.479012 0.605981 0.12696184 :BAN00036: 36 0.486008 0.632962 0.06747249 :BAN00037: 37 0.561132 0.719152 0.00000000 :BAN00038: 38 0.568483 0.725709 0.00000000 :BAN00039: 39 0.688556 0.842948 0.00000000 :BAN00040: 40 0.754888 0.907397 0.00000000 :BAN00041: 41 0.839355 0.960814 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00818 :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 = 0.60092 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072193 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3750 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3786 0.0239 0.4477 :VZZ001: EFG INSIDE SPHERE 1 = -8.223656 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.034731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1749 0.0268 2.1248 4.3084 0.0000 1.2778 1.2601 1.1829 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2814 0.3695 0.3150 6.0986 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.032892 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590610.0168 0.0102 0.5307 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1059 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5729 0.3161 0.0572 0.4209 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.362133 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430231167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2369967451 = 26.189229727 sum_i Sigma_oo(i)*n(i)/2= 82.0152630944 *n/2= 82.0124867189 :EORB -0.701984139926 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325900859 Ry :2S 001: 2S -431.308682714 Ry :2PP001: 2P* -406.201318169 Ry :2P 001: 2P -378.143396975 Ry :3S 001: 3S -90.233060922 Ry :3PP001: 3P* -79.700207665 Ry :3P 001: 3P -74.276778961 Ry :3DD001: 3D* -55.807384890 Ry :3D 001: 3D -54.651377504 Ry :4S 001: 4S -16.878330895 Ry :4PP001: 4P* -13.050239436 Ry :4P 001: 4P -11.920083993 Ry :4DD001: 4D* -5.670345301 Ry :4D 001: 4D -5.478278925 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280501178 Ry :2S 002: 2S -59.205203640 Ry :2PP002: 2P* -50.907360230 Ry :2P 002: 2P -49.989942278 Ry :3S 002: 3S -5.874101609 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.204 0.000 0.000 -455.204 :1S 003: 1S -860.107034445 Ry :2S 003: 2S -108.239702116 Ry :2PP003: 2P* -96.596230829 Ry :2P 003: 2P -93.908949305 Ry :3S 003: 3S -12.996892258 Ry :3PP003: 3P* -9.085864307 Ry :3P 003: 3P -8.716823263 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902880 0.000000 485343.553291 485746.456172 :RTO002: 2 6.071487 0.000000 15302.943872 15309.015359 :RTO003: 3 40.992232 0.000000 36570.167069 36611.159302 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2504855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697983 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0338452 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030968 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008798 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002389 :DIS : CHARGE DISTANCE ( 0.0008798 for atom 2 spin 1) 0.0004512 :BIG check (qbig,qrms,qtot) 0.293D-03 0.408D-03 0.451D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66682 DISTAN 0.0001483 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0003467 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 0.8406 Expected 0.0417 Next 0.1033 All 0.8372 :INFO : Bounds 0.398D-01 0.200D+00 0.968D+00 0.398D-01 :DIRM : MEMORY 8/8 RESCALE 4.361 RED 0.841 PRED 0.042 NEXT 0.103 :INFO : DMIXM and Projections 0.398D-01 0.103D+00 :DIRP : |BROYD|= 0.311D-02 |PRATT|= 0.135D-03 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.121D-01 |PRATT|= 0.644D-03 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554256 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344370 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985141 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.983 0.000 0.000 122.983 partial forces TOTAL FORCE 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 0.000 122.983 partial forces TOTAL FORCE WITH 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 122.983000000 partial forces ------- Ba122.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 = 0.17809E+00 :EFG001: EFG = -8.26156 *10**21 V / m**2 V20 TOT/SRF= -7.15472 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13078 0.00000 0.00000 4.13078 0.00000 0.00000 0.00000 4.13078 0.00000 0.00000 4.13078 0.00000 0.00000 0.00000 -8.26156 0.00000 0.00000 -8.26156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51030E+00 :EFG002: EFG = 1.02684 *10**21 V / m**2 V20 TOT/SRF= 0.88927 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51342 0.00000 0.00000 -0.51342 0.00000 0.00000 0.00000 -0.51342 0.00000 0.00000 -0.51342 0.00000 0.00000 0.00000 1.02684 0.00000 0.00000 1.02684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29702E+00 :EFG003: EFG = -0.35490 *10**21 V / m**2 V20 TOT/SRF= -0.30735 -0.00700 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17745 0.00000 0.00000 0.17745 0.00000 0.00000 0.00000 0.17745 0.00000 0.00000 0.17745 0.00000 0.00000 0.00000 -0.35490 0.00000 0.00000 -0.35490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.075 0.000 0.000 577.075 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112030E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048623E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048623E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851212E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851212E-03 :DEN : DENSITY INTEGRALS = -12241.302867 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77966 -0.77966 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51970 -0.77966 -0.74005 v5,v5c,v5x -1.51970 -0.77966 -0.74005 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850638 -3.3850638 -3.3800617 -3.3800617 -3.3768619 :EIG00006: -3.3757803 -2.0031821 -2.0031567 -2.0031567 -2.0031467 :EIG00011: -2.0031467 -2.0031194 -2.0022879 -2.0022142 -2.0021610 :EIG00016: -2.0020668 -1.4608330 -0.4017763 -0.3577758 -0.3577758 :EIG00021: -0.3150729 -0.1766332 0.1964949 0.2980355 0.3114712 :EIG00026: 0.3114712 0.3516176 0.3779939 0.3779939 0.4540303 :EIG00031: 0.4579243 0.4967920 0.5173103 0.5173103 0.5407188 :EIG00036: 0.6199630 0.7191207 0.7256829 0.7256829 0.7897340 :EIG00041: 0.8522234 0.8795169 0.9020778 0.9596080 0.9596080 :EIG00046: 0.9784078 1.1287761 1.1331687 1.1331687 1.1676640 :EIG00051: 1.1895391 1.1952047 1.1959899 1.1959899 1.2329160 :EIG00056: 1.2329160 1.2870935 1.4078261 1.4078261 1.4771162 :EIG00061: 1.5350396 1.5642342 1.5782634 1.5904171 1.5904171 :EIG00066: 1.6492488 1.8968666 1.9006462 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303215 0.344878 2.00000000 :BAN00027: 27 0.318536 0.361713 2.00000000 :BAN00028: 28 0.334844 0.394043 2.00000000 :BAN00029: 29 0.367693 0.419909 2.00000000 :BAN00030: 30 0.402334 0.457157 2.00000000 :BAN00031: 31 0.411653 0.496886 2.00000000 :BAN00032: 32 0.425694 0.502758 2.00000000 :BAN00033: 33 0.449508 0.531288 1.94076541 :BAN00034: 34 0.462070 0.532037 1.86457188 :BAN00035: 35 0.478962 0.605921 0.12704533 :BAN00036: 36 0.485921 0.632913 0.06761738 :BAN00037: 37 0.561027 0.719121 0.00000000 :BAN00038: 38 0.568375 0.725683 0.00000000 :BAN00039: 39 0.688491 0.842923 0.00000000 :BAN00040: 40 0.754832 0.907325 0.00000000 :BAN00041: 41 0.839298 0.960784 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00811 :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 = 0.60083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8867 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4530 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3111 0.1988 0.3785 0.0239 0.4476 :VZZ001: EFG INSIDE SPHERE 1 = -8.224219 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4331 6.1755 0.0268 2.1247 4.3083 0.0000 1.2775 1.2610 1.1834 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: 0.0893 -0.2718 6.0636 -3.3412 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2813 0.3695 0.3149 6.0992 0.4390 0.0205 0.3560 :VZZ002: EFG INSIDE SPHERE 2 = 1.097235 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803637 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590410.0167 0.0102 0.5306 1.0598 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5727 0.3160 0.0571 0.4208 0.0098 0.4398 :VZZ003: EFG INSIDE SPHERE 3 = -0.358313 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432845473 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2369967451 = 26.189229727 sum_i Sigma_oo(i)*n(i)/2= 82.0152630944 *n/2= 82.0124867189 :EORB -0.701984139926 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325872381 Ry :2S 001: 2S -431.308675073 Ry :2PP001: 2P* -406.201305897 Ry :2P 001: 2P -378.143386276 Ry :3S 001: 3S -90.233093638 Ry :3PP001: 3P* -79.700238472 Ry :3P 001: 3P -74.276811649 Ry :3DD001: 3D* -55.807412280 Ry :3D 001: 3D -54.651405577 Ry :4S 001: 4S -16.878398235 Ry :4PP001: 4P* -13.050307458 Ry :4P 001: 4P -11.920153163 Ry :4DD001: 4D* -5.670416107 Ry :4D 001: 4D -5.478350052 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280660163 Ry :2S 002: 2S -59.205392964 Ry :2PP002: 2P* -50.907546892 Ry :2P 002: 2P -49.990129153 Ry :3S 002: 3S -5.874233713 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.590 0.000 0.000 -454.590 :1S 003: 1S -860.107006436 Ry :2S 003: 2S -108.239679280 Ry :2PP003: 2P* -96.596207354 Ry :2P 003: 2P -93.908925905 Ry :3S 003: 3S -12.996864602 Ry :3PP003: 3P* -9.085836421 Ry :3P 003: 3P -8.716795191 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.905381 0.000000 485343.544795 485746.450176 :RTO002: 2 6.071193 0.000000 15302.945185 15309.016378 :RTO003: 3 40.990802 0.000000 36570.166548 36611.157350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2498981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343893 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554256 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344370 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000353 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001371 :DIS : CHARGE DISTANCE ( 0.0001371 for atom 3 spin 1) 0.0000836 :BIG check (qbig,qrms,qtot) 0.457D-04 0.674D-04 0.836D-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 15.66691 DISTAN 0.0000347 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0000292 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 0.1759 Expected 0.1033 Next 0.9959 All 0.0944 :INFO : Bounds 0.795D-01 0.200D+00 0.100D+00 0.795D-01 :DIRM : MEMORY 8/8 RESCALE 4.034 RED 0.176 PRED 0.103 NEXT 0.996 :INFO : DMIXM and Projections 0.795D-01 0.996D+00 :DIRP : |BROYD|= 0.732D-04 |PRATT|= 0.585D-04 ANGLE= 18.8 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.121D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029511 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.985244 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.485 0.000 0.000 122.485 partial forces TOTAL FORCE 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 0.000 122.485 partial forces TOTAL FORCE WITH 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 122.485000000 partial forces ------- Ba122.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 = 0.17809E+00 :EFG001: EFG = -8.26235 *10**21 V / m**2 V20 TOT/SRF= -7.15540 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13117 0.00000 0.00000 4.13117 0.00000 0.00000 0.00000 4.13117 0.00000 0.00000 4.13117 0.00000 0.00000 0.00000 -8.26235 0.00000 0.00000 -8.26235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51030E+00 :EFG002: EFG = 1.02815 *10**21 V / m**2 V20 TOT/SRF= 0.89040 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51407 0.00000 0.00000 -0.51407 0.00000 0.00000 0.00000 -0.51407 0.00000 0.00000 -0.51407 0.00000 0.00000 0.00000 1.02815 0.00000 0.00000 1.02815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29702E+00 :EFG003: EFG = -0.35626 *10**21 V / m**2 V20 TOT/SRF= -0.30853 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17813 0.00000 0.00000 0.17813 0.00000 0.00000 0.00000 0.17813 0.00000 0.00000 0.17813 0.00000 0.00000 0.00000 -0.35626 0.00000 0.00000 -0.35626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.228 0.000 0.000 577.228 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112558E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048656E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048656E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851046E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851046E-03 :DEN : DENSITY INTEGRALS = -12241.302811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51970 -0.77965 -0.74005 v5,v5c,v5x -1.51970 -0.77965 -0.74005 :VZERY:v0,v0c,v0x -1.84200 -1.07963 -0.76238 v5,v5c,v5x -1.84200 -1.07963 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850666 -3.3850666 -3.3800645 -3.3800645 -3.3768667 :EIG00006: -3.3757850 -2.0031849 -2.0031590 -2.0031590 -2.0031490 :EIG00011: -2.0031490 -2.0031223 -2.0022908 -2.0022164 -2.0021639 :EIG00016: -2.0020690 -1.4608265 -0.4017717 -0.3577698 -0.3577698 :EIG00021: -0.3150742 -0.1766338 0.1964957 0.2980347 0.3114687 :EIG00026: 0.3114687 0.3516156 0.3779920 0.3779920 0.4540288 :EIG00031: 0.4579212 0.4967897 0.5173080 0.5173080 0.5407166 :EIG00036: 0.6199684 0.7191210 0.7256819 0.7256819 0.7897352 :EIG00041: 0.8522267 0.8795169 0.9020772 0.9596107 0.9596107 :EIG00046: 0.9784126 1.1287767 1.1331747 1.1331747 1.1676703 :EIG00051: 1.1895440 1.1952110 1.1959953 1.1959953 1.2329167 :EIG00056: 1.2329167 1.2870966 1.4078291 1.4078291 1.4771168 :EIG00061: 1.5350424 1.5642356 1.5782627 1.5904208 1.5904208 :EIG00066: 1.6492528 1.8968680 1.9006477 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303212 0.344878 2.00000000 :BAN00027: 27 0.318534 0.361711 2.00000000 :BAN00028: 28 0.334842 0.394041 2.00000000 :BAN00029: 29 0.367692 0.419907 2.00000000 :BAN00030: 30 0.402332 0.457154 2.00000000 :BAN00031: 31 0.411651 0.496884 2.00000000 :BAN00032: 32 0.425692 0.502760 2.00000000 :BAN00033: 33 0.449506 0.531286 1.94076906 :BAN00034: 34 0.462067 0.532034 1.86457461 :BAN00035: 35 0.478958 0.605922 0.12704336 :BAN00036: 36 0.485919 0.632913 0.06761298 :BAN00037: 37 0.561025 0.719121 0.00000000 :BAN00038: 38 0.568373 0.725682 0.00000000 :BAN00039: 39 0.688496 0.842924 0.00000000 :BAN00040: 40 0.754835 0.907330 0.00000000 :BAN00041: 41 0.839302 0.960786 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00811 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3109 0.1989 0.3778 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222396 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1763 0.0268 2.1247 4.3083 0.0000 1.2785 1.2625 1.1814 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3412 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3150 6.1000 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.063807 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803440 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590210.0167 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3160 0.0571 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308827 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432306971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632719414 = 26.1924352669 sum_i Sigma_oo(i)*n(i)/2= 82.0354867637 *n/2= 82.0379406732 :EORB -0.701863419576 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325873477 Ry :2S 001: 2S -431.308674204 Ry :2PP001: 2P* -406.201305465 Ry :2P 001: 2P -378.143385695 Ry :3S 001: 3S -90.233089077 Ry :3PP001: 3P* -79.700234083 Ry :3P 001: 3P -74.276807097 Ry :3DD001: 3D* -55.807408198 Ry :3D 001: 3D -54.651401434 Ry :4S 001: 4S -16.878391096 Ry :4PP001: 4P* -13.050300297 Ry :4P 001: 4P -11.920145944 Ry :4DD001: 4D* -5.670408855 Ry :4D 001: 4D -5.478342788 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280666813 Ry :2S 002: 2S -59.205398680 Ry :2PP002: 2P* -50.907552766 Ry :2P 002: 2P -49.990135012 Ry :3S 002: 3S -5.874237271 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.689 0.000 0.000 -454.689 :1S 003: 1S -860.107006818 Ry :2S 003: 2S -108.239679751 Ry :2PP003: 2P* -96.596207750 Ry :2P 003: 2P -93.908926311 Ry :3S 003: 3S -12.996867156 Ry :3PP003: 3P* -9.085838978 Ry :3P 003: 3P -8.716797784 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902452 0.000000 485343.545492 485746.447944 :RTO002: 2 6.071174 0.000000 15302.945226 15309.016400 :RTO003: 3 40.989530 0.000000 36570.166597 36611.156127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2488749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698057 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351121 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029511 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000510 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007193 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003068 :DIS : CHARGE DISTANCE ( 0.0007193 for atom 2 spin 1) 0.0004206 :BIG check (qbig,qrms,qtot) 0.240D-03 0.350D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66687 DISTAN 0.0000941 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0002091 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 5.4070 Expected 0.9959 Next 0.1366 All 6.3934 :INFO : Bounds 0.398D-01 0.200D+00 0.732D+00 0.398D-01 :DIRM : MEMORY 8/8 RESCALE 4.047 RED 5.407 PRED 0.996 NEXT 0.137 :INFO : DMIXM and Projections 0.398D-01 0.137D+00 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.795D-04 ANGLE= 52.7 DEGREES :DIRB : |BROYD|= 0.567D-03 |PRATT|= 0.388D-03 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554287 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344433 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984502 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.539 0.000 0.000 122.539 partial forces TOTAL FORCE 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 0.000 122.539 partial forces TOTAL FORCE WITH 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 122.539000000 partial forces ------- Ba122.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 = 0.17809E+00 :EFG001: EFG = -8.26059 *10**21 V / m**2 V20 TOT/SRF= -7.15388 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13029 0.00000 0.00000 4.13029 0.00000 0.00000 0.00000 4.13029 0.00000 0.00000 4.13029 0.00000 0.00000 0.00000 -8.26059 0.00000 0.00000 -8.26059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51030E+00 :EFG002: EFG = 1.02691 *10**21 V / m**2 V20 TOT/SRF= 0.88933 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51346 0.00000 0.00000 -0.51346 0.00000 0.00000 0.00000 -0.51346 0.00000 0.00000 -0.51346 0.00000 0.00000 0.00000 1.02691 0.00000 0.00000 1.02691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29701E+00 :EFG003: EFG = -0.35232 *10**21 V / m**2 V20 TOT/SRF= -0.30512 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17616 0.00000 0.00000 0.17616 0.00000 0.00000 0.00000 0.17616 0.00000 0.00000 0.17616 0.00000 0.00000 0.00000 -0.35232 0.00000 0.00000 -0.35232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.262 0.000 0.000 577.262 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111963E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851671E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851671E-03 :DEN : DENSITY INTEGRALS = -12241.302854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51970 -0.77965 -0.74005 v5,v5c,v5x -1.51970 -0.77965 -0.74005 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850570 -3.3850570 -3.3800548 -3.3800548 -3.3768601 :EIG00006: -3.3757785 -2.0031893 -2.0031644 -2.0031644 -2.0031544 :EIG00011: -2.0031544 -2.0031267 -2.0022952 -2.0022220 -2.0021683 :EIG00016: -2.0020746 -1.4608229 -0.4017703 -0.3577655 -0.3577655 :EIG00021: -0.3150781 -0.1766368 0.1964946 0.2980367 0.3114700 :EIG00026: 0.3114700 0.3516205 0.3779912 0.3779912 0.4540325 :EIG00031: 0.4579259 0.4967981 0.5173108 0.5173108 0.5407244 :EIG00036: 0.6199703 0.7191202 0.7256830 0.7256830 0.7897328 :EIG00041: 0.8522276 0.8795173 0.9020784 0.9596116 0.9596116 :EIG00046: 0.9784162 1.1287755 1.1331774 1.1331774 1.1676727 :EIG00051: 1.1895459 1.1952128 1.1959969 1.1959969 1.2329154 :EIG00056: 1.2329154 1.2870960 1.4078287 1.4078287 1.4771151 :EIG00061: 1.5350422 1.5642329 1.5782616 1.5904212 1.5904212 :EIG00066: 1.6492538 1.8968654 1.9006458 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303214 0.344876 2.00000000 :BAN00027: 27 0.318535 0.361712 2.00000000 :BAN00028: 28 0.334843 0.394043 2.00000000 :BAN00029: 29 0.367692 0.419912 2.00000000 :BAN00030: 30 0.402335 0.457158 2.00000000 :BAN00031: 31 0.411653 0.496893 2.00000000 :BAN00032: 32 0.425696 0.502760 2.00000000 :BAN00033: 33 0.449511 0.531288 1.94076542 :BAN00034: 34 0.462072 0.532037 1.86457905 :BAN00035: 35 0.478964 0.605924 0.12704124 :BAN00036: 36 0.485924 0.632915 0.06761429 :BAN00037: 37 0.561031 0.719120 0.00000000 :BAN00038: 38 0.568379 0.725683 0.00000000 :BAN00039: 39 0.688497 0.842925 0.00000000 :BAN00040: 40 0.754837 0.907332 0.00000000 :BAN00041: 41 0.839304 0.960787 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00812 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072201 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3109 0.1989 0.3778 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222137 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1763 0.0268 2.1247 4.3083 0.0000 1.2784 1.2625 1.1814 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3412 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3150 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.062820 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803463 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590310.0167 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5726 0.3160 0.0571 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.309063 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432237730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632719414 = 26.1924352669 sum_i Sigma_oo(i)*n(i)/2= 82.0354867637 *n/2= 82.0379406732 :EORB -0.701863419576 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325882010 Ry :2S 001: 2S -431.308680832 Ry :2PP001: 2P* -406.201312512 Ry :2P 001: 2P -378.143392600 Ry :3S 001: 3S -90.233092000 Ry :3PP001: 3P* -79.700237185 Ry :3P 001: 3P -74.276810016 Ry :3DD001: 3D* -55.807411616 Ry :3D 001: 3D -54.651404788 Ry :4S 001: 4S -16.878390141 Ry :4PP001: 4P* -13.050299222 Ry :4P 001: 4P -11.920144698 Ry :4DD001: 4D* -5.670407285 Ry :4D 001: 4D -5.478341166 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280657033 Ry :2S 002: 2S -59.205385489 Ry :2PP002: 2P* -50.907539912 Ry :2P 002: 2P -49.990122130 Ry :3S 002: 3S -5.874227986 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.696 0.000 0.000 -454.696 :1S 003: 1S -860.107012458 Ry :2S 003: 2S -108.239685207 Ry :2PP003: 2P* -96.596213240 Ry :2P 003: 2P -93.908931796 Ry :3S 003: 3S -12.996872232 Ry :3PP003: 3P* -9.085844051 Ry :3P 003: 3P -8.716802849 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902473 0.000000 485343.546387 485746.448861 :RTO002: 2 6.071191 0.000000 15302.945168 15309.016358 :RTO003: 3 40.989633 0.000000 36570.166462 36611.156096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2489385 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698064 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350564 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554287 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344433 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006437 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002847 :DIS : CHARGE DISTANCE ( 0.0006437 for atom 2 spin 1) 0.0003804 :BIG check (qbig,qrms,qtot) 0.215D-03 0.315D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66697 DISTAN 0.0000883 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0001905 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 0.9253 Expected 0.1366 Next 0.1505 All 0.9124 :INFO : Bounds 0.436D-01 0.200D+00 0.665D+00 0.436D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 0.925 PRED 0.137 NEXT 0.150 :INFO : DMIXM and Projections 0.436D-01 0.150D+00 :DIRP : |BROYD|= 0.169D-04 |PRATT|= 0.820D-04 ANGLE= 62.6 DEGREES :DIRB : |BROYD|= 0.393D-04 |PRATT|= 0.388D-03 ANGLE= 52.9 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984488 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.566 0.000 0.000 122.566 partial forces TOTAL FORCE 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 0.000 122.566 partial forces TOTAL FORCE WITH 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 122.566000000 partial forces ------- Ba122.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 = 0.17809E+00 :EFG001: EFG = -8.26041 *10**21 V / m**2 V20 TOT/SRF= -7.15373 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13021 0.00000 0.00000 4.13021 0.00000 0.00000 0.00000 4.13021 0.00000 0.00000 4.13021 0.00000 0.00000 0.00000 -8.26041 0.00000 0.00000 -8.26041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51030E+00 :EFG002: EFG = 1.02687 *10**21 V / m**2 V20 TOT/SRF= 0.88929 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51343 0.00000 0.00000 -0.51343 0.00000 0.00000 0.00000 -0.51343 0.00000 0.00000 -0.51343 0.00000 0.00000 0.00000 1.02687 0.00000 0.00000 1.02687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29701E+00 :EFG003: EFG = -0.35192 *10**21 V / m**2 V20 TOT/SRF= -0.30477 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17596 0.00000 0.00000 0.17596 0.00000 0.00000 0.00000 0.17596 0.00000 0.00000 0.17596 0.00000 0.00000 0.00000 -0.35192 0.00000 0.00000 -0.35192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.240 0.000 0.000 577.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112004E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112004E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048062E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851734E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851734E-03 :DEN : DENSITY INTEGRALS = -12241.302998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51970 -0.77965 -0.74005 v5,v5c,v5x -1.51970 -0.77965 -0.74005 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850554 -3.3850554 -3.3800532 -3.3800532 -3.3768580 :EIG00006: -3.3757764 -2.0031873 -2.0031625 -2.0031625 -2.0031525 :EIG00011: -2.0031525 -2.0031247 -2.0022932 -2.0022202 -2.0021663 :EIG00016: -2.0020728 -1.4608235 -0.4017707 -0.3577661 -0.3577661 :EIG00021: -0.3150773 -0.1766361 0.1964951 0.2980376 0.3114712 :EIG00026: 0.3114712 0.3516217 0.3779922 0.3779922 0.4540336 :EIG00031: 0.4579274 0.4967996 0.5173120 0.5173120 0.5407258 :EIG00036: 0.6199699 0.7191208 0.7256839 0.7256839 0.7897332 :EIG00041: 0.8522276 0.8795179 0.9020792 0.9596116 0.9596116 :EIG00046: 0.9784158 1.1287759 1.1331769 1.1331769 1.1676721 :EIG00051: 1.1895456 1.1952122 1.1959965 1.1959965 1.2329159 :EIG00056: 1.2329159 1.2870960 1.4078287 1.4078287 1.4771155 :EIG00061: 1.5350423 1.5642331 1.5782623 1.5904211 1.5904211 :EIG00066: 1.6492537 1.8968657 1.9006461 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303215 0.344876 2.00000000 :BAN00027: 27 0.318536 0.361713 2.00000000 :BAN00028: 28 0.334844 0.394044 2.00000000 :BAN00029: 29 0.367693 0.419913 2.00000000 :BAN00030: 30 0.402336 0.457160 2.00000000 :BAN00031: 31 0.411654 0.496894 2.00000000 :BAN00032: 32 0.425697 0.502761 2.00000000 :BAN00033: 33 0.449513 0.531289 1.94076446 :BAN00034: 34 0.462073 0.532038 1.86457838 :BAN00035: 35 0.478965 0.605925 0.12704171 :BAN00036: 36 0.485925 0.632916 0.06761544 :BAN00037: 37 0.561032 0.719121 0.00000000 :BAN00038: 38 0.568380 0.725684 0.00000000 :BAN00039: 39 0.688497 0.842925 0.00000000 :BAN00040: 40 0.754837 0.907332 0.00000000 :BAN00041: 41 0.839304 0.960787 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00812 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072204 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3109 0.1989 0.3778 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222125 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1763 0.0268 2.1247 4.3083 0.0000 1.2784 1.2625 1.1814 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3412 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3150 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.063011 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803464 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590310.0167 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5726 0.3160 0.0571 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.309089 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432153031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632719414 = 26.1924352669 sum_i Sigma_oo(i)*n(i)/2= 82.0354867637 *n/2= 82.0379406732 :EORB -0.701863419576 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325883963 Ry :2S 001: 2S -431.308682626 Ry :2PP001: 2P* -406.201314343 Ry :2P 001: 2P -378.143394418 Ry :3S 001: 3S -90.233093421 Ry :3PP001: 3P* -79.700238624 Ry :3P 001: 3P -74.276811436 Ry :3DD001: 3D* -55.807413089 Ry :3D 001: 3D -54.651406255 Ry :4S 001: 4S -16.878391103 Ry :4PP001: 4P* -13.050300169 Ry :4P 001: 4P -11.920145624 Ry :4DD001: 4D* -5.670408172 Ry :4D 001: 4D -5.478342046 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280655850 Ry :2S 002: 2S -59.205383659 Ry :2PP002: 2P* -50.907538159 Ry :2P 002: 2P -49.990120370 Ry :3S 002: 3S -5.874226160 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.682 0.000 0.000 -454.682 :1S 003: 1S -860.107009850 Ry :2S 003: 2S -108.239682724 Ry :2PP003: 2P* -96.596210732 Ry :2P 003: 2P -93.908929292 Ry :3S 003: 3S -12.996870228 Ry :3PP003: 3P* -9.085842060 Ry :3P 003: 3P -8.716800871 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902544 0.000000 485343.546482 485746.449026 :RTO002: 2 6.071190 0.000000 15302.945166 15309.016356 :RTO003: 3 40.989609 0.000000 36570.166455 36611.156064 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2489534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350471 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002852 :DIS : CHARGE DISTANCE ( 0.0006335 for atom 2 spin 1) 0.0003765 :BIG check (qbig,qrms,qtot) 0.211D-03 0.311D-03 0.377D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66698 DISTAN 0.0000879 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0001885 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 0.9923 Expected 0.1505 Next 0.1530 All 0.9898 :INFO : Bounds 0.440D-01 0.200D+00 0.654D+00 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 4.066 RED 0.992 PRED 0.150 NEXT 0.153 :INFO : DMIXM and Projections 0.440D-01 0.153D+00 :DIRP : |BROYD|= 0.426D-04 |PRATT|= 0.827D-04 ANGLE= 93.6 DEGREES :DIRB : |BROYD|= 0.593D-04 |PRATT|= 0.388D-03 ANGLE= 106.0 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554306 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344421 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984486 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.558 0.000 0.000 122.558 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 0.000 122.558 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 122.558000000 partial forces ------- Ba122.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 = 0.17809E+00 :EFG001: EFG = -8.26083 *10**21 V / m**2 V20 TOT/SRF= -7.15409 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13041 0.00000 0.00000 4.13041 0.00000 0.00000 0.00000 4.13041 0.00000 0.00000 4.13041 0.00000 0.00000 0.00000 -8.26083 0.00000 0.00000 -8.26083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51030E+00 :EFG002: EFG = 1.02747 *10**21 V / m**2 V20 TOT/SRF= 0.88981 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51373 0.00000 0.00000 -0.51373 0.00000 0.00000 0.00000 -0.51373 0.00000 0.00000 -0.51373 0.00000 0.00000 0.00000 1.02747 0.00000 0.00000 1.02747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29702E+00 :EFG003: EFG = -0.35252 *10**21 V / m**2 V20 TOT/SRF= -0.30529 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17626 0.00000 0.00000 0.17626 0.00000 0.00000 0.00000 0.17626 0.00000 0.00000 0.17626 0.00000 0.00000 0.00000 -0.35252 0.00000 0.00000 -0.35252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.215 0.000 0.000 577.215 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112169E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112169E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048121E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048121E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851628E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851628E-03 :DEN : DENSITY INTEGRALS = -12241.303132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51970 -0.77965 -0.74005 v5,v5c,v5x -1.51970 -0.77965 -0.74005 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850549 -3.3850549 -3.3800528 -3.3800528 -3.3768576 :EIG00006: -3.3757759 -2.0031875 -2.0031626 -2.0031626 -2.0031526 :EIG00011: -2.0031526 -2.0031249 -2.0022934 -2.0022202 -2.0021665 :EIG00016: -2.0020728 -1.4608239 -0.4017708 -0.3577666 -0.3577666 :EIG00021: -0.3150767 -0.1766356 0.1964954 0.2980380 0.3114718 :EIG00026: 0.3114718 0.3516222 0.3779928 0.3779928 0.4540341 :EIG00031: 0.4579280 0.4968000 0.5173125 0.5173125 0.5407263 :EIG00036: 0.6199701 0.7191212 0.7256843 0.7256843 0.7897337 :EIG00041: 0.8522278 0.8795183 0.9020797 0.9596115 0.9596115 :EIG00046: 0.9784153 1.1287765 1.1331768 1.1331768 1.1676720 :EIG00051: 1.1895457 1.1952122 1.1959965 1.1959965 1.2329162 :EIG00056: 1.2329162 1.2870964 1.4078290 1.4078290 1.4771159 :EIG00061: 1.5350427 1.5642337 1.5782629 1.5904214 1.5904214 :EIG00066: 1.6492541 1.8968663 1.9006465 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303215 0.344877 2.00000000 :BAN00027: 27 0.318537 0.361714 2.00000000 :BAN00028: 28 0.334845 0.394045 2.00000000 :BAN00029: 29 0.367693 0.419914 2.00000000 :BAN00030: 30 0.402336 0.457161 2.00000000 :BAN00031: 31 0.411655 0.496894 2.00000000 :BAN00032: 32 0.425698 0.502761 2.00000000 :BAN00033: 33 0.449513 0.531290 1.94076432 :BAN00034: 34 0.462074 0.532038 1.86457814 :BAN00035: 35 0.478966 0.605925 0.12704190 :BAN00036: 36 0.485926 0.632916 0.06761564 :BAN00037: 37 0.561033 0.719121 0.00000000 :BAN00038: 38 0.568380 0.725684 0.00000000 :BAN00039: 39 0.688497 0.842925 0.00000000 :BAN00040: 40 0.754837 0.907332 0.00000000 :BAN00041: 41 0.839304 0.960787 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00812 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3109 0.1989 0.3778 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222177 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035932 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1763 0.0268 2.1247 4.3083 0.0000 1.2784 1.2625 1.1814 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3412 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3150 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.063011 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803463 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590310.0167 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5726 0.3160 0.0571 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.309090 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432138409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632719414 = 26.1924352669 sum_i Sigma_oo(i)*n(i)/2= 82.0354867637 *n/2= 82.0379406732 :EORB -0.701863419576 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325878691 Ry :2S 001: 2S -431.308678255 Ry :2PP001: 2P* -406.201309771 Ry :2P 001: 2P -378.143389915 Ry :3S 001: 3S -90.233090855 Ry :3PP001: 3P* -79.700235971 Ry :3P 001: 3P -74.276808871 Ry :3DD001: 3D* -55.807410281 Ry :3D 001: 3D -54.651403477 Ry :4S 001: 4S -16.878390378 Ry :4PP001: 4P* -13.050299497 Ry :4P 001: 4P -11.920145030 Ry :4DD001: 4D* -5.670407718 Ry :4D 001: 4D -5.478341615 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280653284 Ry :2S 002: 2S -59.205382194 Ry :2PP002: 2P* -50.907536543 Ry :2P 002: 2P -49.990118768 Ry :3S 002: 3S -5.874225710 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.667 0.000 0.000 -454.667 :1S 003: 1S -860.107010984 Ry :2S 003: 2S -108.239683676 Ry :2PP003: 2P* -96.596211728 Ry :2P 003: 2P -93.908930282 Ry :3S 003: 3S -12.996870398 Ry :3PP003: 3P* -9.085842221 Ry :3P 003: 3P -8.716801016 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902540 0.000000 485343.546058 485746.448597 :RTO002: 2 6.071187 0.000000 15302.945134 15309.016322 :RTO003: 3 40.989607 0.000000 36570.166525 36611.156133 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2489547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350462 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344421 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006342 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002851 :DIS : CHARGE DISTANCE ( 0.0006342 for atom 2 spin 1) 0.0003774 :BIG check (qbig,qrms,qtot) 0.211D-03 0.311D-03 0.377D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66693 DISTAN 0.0000881 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0001889 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 1.0019 Expected 0.1530 Next 0.1510 All 1.0019 :INFO : Bounds 0.440D-01 0.200D+00 0.662D+00 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 4.062 RED 1.002 PRED 0.153 NEXT 0.151 :INFO : DMIXM and Projections 0.440D-01 0.151D+00 :DIRP : |BROYD|= 0.926D-04 |PRATT|= 0.826D-04 ANGLE= 85.4 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.388D-03 ANGLE= 71.9 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554183 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344448 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984486 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.548 0.000 0.000 122.548 partial forces TOTAL FORCE 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 0.000 122.548 partial forces TOTAL FORCE WITH 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 122.548000000 partial forces ------- Ba122.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 = 0.17810E+00 :EFG001: EFG = -8.25983 *10**21 V / m**2 V20 TOT/SRF= -7.15322 -0.04173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12992 0.00000 0.00000 4.12992 0.00000 0.00000 0.00000 4.12992 0.00000 0.00000 4.12992 0.00000 0.00000 0.00000 -8.25983 0.00000 0.00000 -8.25983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51029E+00 :EFG002: EFG = 1.02618 *10**21 V / m**2 V20 TOT/SRF= 0.88870 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51309 0.00000 0.00000 -0.51309 0.00000 0.00000 0.00000 -0.51309 0.00000 0.00000 -0.51309 0.00000 0.00000 0.00000 1.02618 0.00000 0.00000 1.02618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29701E+00 :EFG003: EFG = -0.35116 *10**21 V / m**2 V20 TOT/SRF= -0.30412 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17558 0.00000 0.00000 0.17558 0.00000 0.00000 0.00000 0.17558 0.00000 0.00000 0.17558 0.00000 0.00000 0.00000 -0.35116 0.00000 0.00000 -0.35116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.288 0.000 0.000 577.288 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111900E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048016E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851869E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851869E-03 :DEN : DENSITY INTEGRALS = -12241.302923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07962 -1.07962 :VZERO:v0,v0c,v0x -1.51970 -0.77965 -0.74005 v5,v5c,v5x -1.51970 -0.77965 -0.74005 :VZERY:v0,v0c,v0x -1.84200 -1.07962 -0.76238 v5,v5c,v5x -1.84200 -1.07962 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850558 -3.3850558 -3.3800536 -3.3800536 -3.3768581 :EIG00006: -3.3757765 -2.0031862 -2.0031615 -2.0031615 -2.0031515 :EIG00011: -2.0031515 -2.0031235 -2.0022920 -2.0022192 -2.0021651 :EIG00016: -2.0020719 -1.4608224 -0.4017701 -0.3577649 -0.3577649 :EIG00021: -0.3150778 -0.1766364 0.1964951 0.2980372 0.3114707 :EIG00026: 0.3114707 0.3516212 0.3779917 0.3779917 0.4540334 :EIG00031: 0.4579270 0.4967991 0.5173116 0.5173116 0.5407253 :EIG00036: 0.6199703 0.7191206 0.7256838 0.7256838 0.7897329 :EIG00041: 0.8522279 0.8795175 0.9020787 0.9596119 0.9596119 :EIG00046: 0.9784168 1.1287754 1.1331776 1.1331776 1.1676728 :EIG00051: 1.1895460 1.1952128 1.1959969 1.1959969 1.2329158 :EIG00056: 1.2329158 1.2870960 1.4078287 1.4078287 1.4771153 :EIG00061: 1.5350422 1.5642327 1.5782617 1.5904211 1.5904211 :EIG00066: 1.6492537 1.8968653 1.9006459 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303214 0.344876 2.00000000 :BAN00027: 27 0.318535 0.361712 2.00000000 :BAN00028: 28 0.334843 0.394044 2.00000000 :BAN00029: 29 0.367692 0.419913 2.00000000 :BAN00030: 30 0.402335 0.457160 2.00000000 :BAN00031: 31 0.411654 0.496894 2.00000000 :BAN00032: 32 0.425697 0.502760 2.00000000 :BAN00033: 33 0.449512 0.531289 1.94076492 :BAN00034: 34 0.462073 0.532037 1.86457816 :BAN00035: 35 0.478965 0.605925 0.12704153 :BAN00036: 36 0.485925 0.632916 0.06761539 :BAN00037: 37 0.561032 0.719121 0.00000000 :BAN00038: 38 0.568380 0.725684 0.00000000 :BAN00039: 39 0.688497 0.842925 0.00000000 :BAN00040: 40 0.754837 0.907332 0.00000000 :BAN00041: 41 0.839304 0.960787 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00812 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3109 0.1989 0.3778 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222047 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035935 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1763 0.0268 2.1247 4.3083 0.0000 1.2784 1.2625 1.1814 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3412 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3150 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.063103 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803463 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590310.0167 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5726 0.3160 0.0571 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.309080 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432138915 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632719414 = 26.1924352669 sum_i Sigma_oo(i)*n(i)/2= 82.0354867637 *n/2= 82.0379406732 :EORB -0.701863419576 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325890687 Ry :2S 001: 2S -431.308688071 Ry :2PP001: 2P* -406.201320075 Ry :2P 001: 2P -378.143400053 Ry :3S 001: 3S -90.233096297 Ry :3PP001: 3P* -79.700241624 Ry :3P 001: 3P -74.276814310 Ry :3DD001: 3D* -55.807416310 Ry :3D 001: 3D -54.651409431 Ry :4S 001: 4S -16.878391435 Ry :4PP001: 4P* -13.050300431 Ry :4P 001: 4P -11.920145783 Ry :4DD001: 4D* -5.670408151 Ry :4D 001: 4D -5.478341994 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280659351 Ry :2S 002: 2S -59.205385342 Ry :2PP002: 2P* -50.907540087 Ry :2P 002: 2P -49.990122277 Ry :3S 002: 3S -5.874226424 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.710 0.000 0.000 -454.710 :1S 003: 1S -860.107007064 Ry :2S 003: 2S -108.239680223 Ry :2PP003: 2P* -96.596208164 Ry :2P 003: 2P -93.908926732 Ry :3S 003: 3S -12.996869059 Ry :3PP003: 3P* -9.085840909 Ry :3P 003: 3P -8.716799747 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902526 0.000000 485343.547073 485746.449600 :RTO002: 2 6.071195 0.000000 15302.945209 15309.016404 :RTO003: 3 40.989604 0.000000 36570.166376 36611.155980 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2489516 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350493 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554183 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344448 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006316 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002857 :DIS : CHARGE DISTANCE ( 0.0006316 for atom 2 spin 1) 0.0003751 :BIG check (qbig,qrms,qtot) 0.211D-03 0.310D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66703 DISTAN 0.0000879 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0001880 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 0.9964 Expected 0.1510 Next 0.1458 All 0.9954 :INFO : Bounds 0.442D-01 0.200D+00 0.686D+00 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 4.047 RED 0.996 PRED 0.151 NEXT 0.146 :INFO : DMIXM and Projections 0.442D-01 0.146D+00 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.825D-04 ANGLE= 110.8 DEGREES :DIRB : |BROYD|= 0.215D-03 |PRATT|= 0.388D-03 ANGLE= 100.6 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554431 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344378 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984486 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.578 0.000 0.000 122.578 partial forces TOTAL FORCE 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 0.000 122.578 partial forces TOTAL FORCE WITH 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 122.578000000 partial forces ------- Ba122.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 = 0.17810E+00 :EFG001: EFG = -8.25974 *10**21 V / m**2 V20 TOT/SRF= -7.15315 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12987 0.00000 0.00000 4.12987 0.00000 0.00000 0.00000 4.12987 0.00000 0.00000 4.12987 0.00000 0.00000 0.00000 -8.25974 0.00000 0.00000 -8.25974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51029E+00 :EFG002: EFG = 1.02683 *10**21 V / m**2 V20 TOT/SRF= 0.88926 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51342 0.00000 0.00000 -0.51342 0.00000 0.00000 0.00000 -0.51342 0.00000 0.00000 -0.51342 0.00000 0.00000 0.00000 1.02683 0.00000 0.00000 1.02683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29702E+00 :EFG003: EFG = -0.35289 *10**21 V / m**2 V20 TOT/SRF= -0.30561 -0.00701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17644 0.00000 0.00000 0.17644 0.00000 0.00000 0.00000 0.17644 0.00000 0.00000 0.17644 0.00000 0.00000 0.00000 -0.35289 0.00000 0.00000 -0.35289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.538 0.000 0.000 577.538 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112858E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112858E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048261E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048261E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851583E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3851583E-03 :DEN : DENSITY INTEGRALS = -12241.303423 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77964 -0.77964 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07963 -1.07963 :VZERO:v0,v0c,v0x -1.51969 -0.77964 -0.74005 v5,v5c,v5x -1.51969 -0.77964 -0.74005 :VZERY:v0,v0c,v0x -1.84201 -1.07963 -0.76238 v5,v5c,v5x -1.84201 -1.07963 -0.76238 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850567 -3.3850567 -3.3800546 -3.3800546 -3.3768573 :EIG00006: -3.3757756 -2.0031861 -2.0031608 -2.0031608 -2.0031508 :EIG00011: -2.0031508 -2.0031234 -2.0022919 -2.0022184 -2.0021650 :EIG00016: -2.0020710 -1.4608153 -0.4017651 -0.3577579 -0.3577579 :EIG00021: -0.3150781 -0.1766356 0.1964979 0.2980368 0.3114702 :EIG00026: 0.3114702 0.3516196 0.3779913 0.3779913 0.4540353 :EIG00031: 0.4579272 0.4967975 0.5173115 0.5173115 0.5407242 :EIG00036: 0.6199777 0.7191229 0.7256855 0.7256855 0.7897349 :EIG00041: 0.8522327 0.8795189 0.9020783 0.9596149 0.9596149 :EIG00046: 0.9784231 1.1287773 1.1331851 1.1331851 1.1676802 :EIG00051: 1.1895518 1.1952202 1.1960030 1.1960030 1.2329176 :EIG00056: 1.2329176 1.2871017 1.4078323 1.4078323 1.4771165 :EIG00061: 1.5350455 1.5642348 1.5782617 1.5904263 1.5904263 :EIG00066: 1.6492590 1.8968675 1.9006479 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303214 0.344877 2.00000000 :BAN00027: 27 0.318535 0.361712 2.00000000 :BAN00028: 28 0.334843 0.394043 2.00000000 :BAN00029: 29 0.367692 0.419912 2.00000000 :BAN00030: 30 0.402335 0.457160 2.00000000 :BAN00031: 31 0.411653 0.496892 2.00000000 :BAN00032: 32 0.425698 0.502764 2.00000000 :BAN00033: 33 0.449511 0.531288 1.94076918 :BAN00034: 34 0.462073 0.532037 1.86457426 :BAN00035: 35 0.478965 0.605928 0.12704112 :BAN00036: 36 0.485925 0.632918 0.06761544 :BAN00037: 37 0.561032 0.719123 0.00000000 :BAN00038: 38 0.568379 0.725686 0.00000000 :BAN00039: 39 0.688504 0.842927 0.00000000 :BAN00040: 40 0.754842 0.907338 0.00000000 :BAN00041: 41 0.839310 0.960791 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00812 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072190 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3109 0.1988 0.3778 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.221964 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1763 0.0268 2.1247 4.3083 0.0000 1.2784 1.2625 1.1814 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3412 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3150 6.0999 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.063563 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803461 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590310.0167 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5726 0.3160 0.0571 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308888 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432080293 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632719414 = 26.1924352669 sum_i Sigma_oo(i)*n(i)/2= 82.0354867637 *n/2= 82.0379406732 :EORB -0.701863419576 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325882838 Ry :2S 001: 2S -431.308679660 Ry :2PP001: 2P* -406.201311796 Ry :2P 001: 2P -378.143391730 Ry :3S 001: 3S -90.233086862 Ry :3PP001: 3P* -79.700232232 Ry :3P 001: 3P -74.276804885 Ry :3DD001: 3D* -55.807406999 Ry :3D 001: 3D -54.651400106 Ry :4S 001: 4S -16.878382092 Ry :4PP001: 4P* -13.050291143 Ry :4P 001: 4P -11.920136549 Ry :4DD001: 4D* -5.670399090 Ry :4D 001: 4D -5.478332954 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280661170 Ry :2S 002: 2S -59.205385395 Ry :2PP002: 2P* -50.907540358 Ry :2P 002: 2P -49.990122529 Ry :3S 002: 3S -5.874226581 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 454.874 0.000 0.000 -454.874 :1S 003: 1S -860.107006138 Ry :2S 003: 2S -108.239679091 Ry :2PP003: 2P* -96.596207038 Ry :2P 003: 2P -93.908925606 Ry :3S 003: 3S -12.996868592 Ry :3PP003: 3P* -9.085840442 Ry :3P 003: 3P -8.716799293 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.902089 0.000000 485343.547142 485746.449231 :RTO002: 2 6.071222 0.000000 15302.945201 15309.016423 :RTO003: 3 40.989644 0.000000 36570.166524 36611.156168 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2489184 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697959 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0350740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026529 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554431 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344378 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006384 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002814 :DIS : CHARGE DISTANCE ( 0.0006384 for atom 2 spin 1) 0.0003752 :BIG check (qbig,qrms,qtot) 0.213D-03 0.312D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66698 DISTAN 0.0000910 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0001910 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 1.0257 Expected 0.1458 Next 0.1317 All 1.0167 :INFO : Bounds 0.434D-01 0.200D+00 0.759D+00 0.434D-01 :DIRM : MEMORY 8/8 RESCALE 4.027 RED 1.026 PRED 0.146 NEXT 0.132 :INFO : DMIXM and Projections 0.434D-01 0.132D+00 :DIRP : |BROYD|= 0.207D-03 |PRATT|= 0.836D-04 ANGLE= 129.7 DEGREES :DIRB : |BROYD|= 0.463D-03 |PRATT|= 0.388D-03 ANGLE= 124.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2554930 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344270 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984494 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.664 0.000 0.000 122.664 partial forces TOTAL FORCE 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 0.000 122.664 partial forces TOTAL FORCE WITH 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 122.664000000 partial forces ------- Ba122.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 = 0.17811E+00 :EFG001: EFG = -8.26036 *10**21 V / m**2 V20 TOT/SRF= -7.15368 -0.04172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13018 0.00000 0.00000 4.13018 0.00000 0.00000 0.00000 4.13018 0.00000 0.00000 4.13018 0.00000 0.00000 0.00000 -8.26036 0.00000 0.00000 -8.26036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51029E+00 :EFG002: EFG = 1.02893 *10**21 V / m**2 V20 TOT/SRF= 0.89108 -0.03006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51447 0.00000 0.00000 -0.51447 0.00000 0.00000 0.00000 -0.51447 0.00000 0.00000 -0.51447 0.00000 0.00000 0.00000 1.02893 0.00000 0.00000 1.02893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29702E+00 :EFG003: EFG = -0.35766 *10**21 V / m**2 V20 TOT/SRF= -0.30974 -0.00703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17883 0.00000 0.00000 0.17883 0.00000 0.00000 0.00000 0.17883 0.00000 0.00000 0.17883 0.00000 0.00000 0.00000 -0.35766 0.00000 0.00000 -0.35766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 577.945 0.000 0.000 577.945 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114305E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114305E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048647E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850828E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3850828E-03 :DEN : DENSITY INTEGRALS = -12241.303664 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77964 -0.77964 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07964 -1.07964 :VZERO:v0,v0c,v0x -1.51968 -0.77964 -0.74005 v5,v5c,v5x -1.51968 -0.77964 -0.74005 :VZERY:v0,v0c,v0x -1.84201 -1.07964 -0.76237 v5,v5c,v5x -1.84201 -1.07964 -0.76237 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850591 -3.3850591 -3.3800570 -3.3800570 -3.3768626 :EIG00006: -3.3757810 -2.0031893 -2.0031624 -2.0031624 -2.0031523 :EIG00011: -2.0031523 -2.0031266 -2.0022949 -2.0022195 -2.0021680 :EIG00016: -2.0020721 -1.4608088 -0.4017602 -0.3577517 -0.3577517 :EIG00021: -0.3150778 -0.1766349 0.1965020 0.2980373 0.3114684 :EIG00026: 0.3114684 0.3516189 0.3779904 0.3779904 0.4540348 :EIG00031: 0.4579239 0.4967953 0.5173098 0.5173098 0.5407231 :EIG00036: 0.6199856 0.7191261 0.7256861 0.7256861 0.7897377 :EIG00041: 0.8522379 0.8795198 0.9020783 0.9596182 0.9596182 :EIG00046: 0.9784288 1.1287790 1.1331927 1.1331927 1.1676877 :EIG00051: 1.1895577 1.1952280 1.1960093 1.1960093 1.2329203 :EIG00056: 1.2329203 1.2871091 1.4078369 1.4078369 1.4771179 :EIG00061: 1.5350498 1.5642378 1.5782624 1.5904325 1.5904325 :EIG00066: 1.6492650 1.8968707 1.9006516 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303212 0.344878 2.00000000 :BAN00027: 27 0.318534 0.361712 2.00000000 :BAN00028: 28 0.334841 0.394041 2.00000000 :BAN00029: 29 0.367691 0.419910 2.00000000 :BAN00030: 30 0.402334 0.457156 2.00000000 :BAN00031: 31 0.411651 0.496890 2.00000000 :BAN00032: 32 0.425697 0.502768 2.00000000 :BAN00033: 33 0.449509 0.531287 1.94077395 :BAN00034: 34 0.462070 0.532035 1.86457599 :BAN00035: 35 0.478961 0.605931 0.12704020 :BAN00036: 36 0.485923 0.632920 0.06760987 :BAN00037: 37 0.561030 0.719126 0.00000000 :BAN00038: 38 0.568378 0.725686 0.00000000 :BAN00039: 39 0.688511 0.842929 0.00000000 :BAN00040: 40 0.754848 0.907346 0.00000000 :BAN00041: 41 0.839316 0.960795 0.00000000 Energy to separate low and high energystates: 0.12958 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00812 :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 = 0.60072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3109 0.1988 0.3778 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.221995 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1763 0.0268 2.1247 4.3083 0.0000 1.2785 1.2625 1.1814 2.4540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3412 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3150 6.1000 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.062473 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803457 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590210.0167 0.0102 0.5304 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5726 0.3160 0.0571 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.308533 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432130049 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632719414 = 26.1924352669 sum_i Sigma_oo(i)*n(i)/2= 82.0354867637 *n/2= 82.0379406732 :EORB -0.701863419576 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325873081 Ry :2S 001: 2S -431.308669357 Ry :2PP001: 2P* -406.201301624 Ry :2P 001: 2P -378.143381515 Ry :3S 001: 3S -90.233075656 Ry :3PP001: 3P* -79.700221060 Ry :3P 001: 3P -74.276793697 Ry :3DD001: 3D* -55.807395893 Ry :3D 001: 3D -54.651388989 Ry :4S 001: 4S -16.878371820 Ry :4PP001: 4P* -13.050280980 Ry :4P 001: 4P -11.920126503 Ry :4DD001: 4D* -5.670389369 Ry :4D 001: 4D -5.478323275 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280666155 Ry :2S 002: 2S -59.205390569 Ry :2PP002: 2P* -50.907545562 Ry :2P 002: 2P -49.990127729 Ry :3S 002: 3S -5.874230124 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 455.158 0.000 0.000 -455.158 :1S 003: 1S -860.107009079 Ry :2S 003: 2S -108.239681332 Ry :2PP003: 2P* -96.596209350 Ry :2P 003: 2P -93.908927910 Ry :3S 003: 3S -12.996870893 Ry :3PP003: 3P* -9.085842716 Ry :3P 003: 3P -8.716801562 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901549 0.000000 485343.547079 485746.448628 :RTO002: 2 6.071235 0.000000 15302.945229 15309.016464 :RTO003: 3 40.989729 0.000000 36570.166757 36611.156485 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2488505 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0351197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2554930 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344270 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006772 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002737 :DIS : CHARGE DISTANCE ( 0.0006772 for atom 2 spin 1) 0.0003872 :BIG check (qbig,qrms,qtot) 0.226D-03 0.327D-03 0.387D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66690 DISTAN 0.0000990 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0002030 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 1.0758 Expected 0.1317 Next 0.0878 All 1.0641 :INFO : Bounds 0.408D-01 0.200D+00 0.114D+01 0.408D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 1.076 PRED 0.132 NEXT 0.088 :INFO : DMIXM and Projections 0.408D-01 0.878D-01 :DIRP : |BROYD|= 0.759D-03 |PRATT|= 0.849D-04 ANGLE= 145.0 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.387D-03 ANGLE= 135.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556499 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697726 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343972 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028915 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984507 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 122.787 0.000 0.000 122.787 partial forces TOTAL FORCE 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 0.000 122.787 partial forces TOTAL FORCE WITH 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 122.787000000 partial forces ------- Ba122.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 = 0.17810E+00 :EFG001: EFG = -8.26354 *10**21 V / m**2 V20 TOT/SRF= -7.15644 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13177 0.00000 0.00000 4.13177 0.00000 0.00000 0.00000 4.13177 0.00000 0.00000 4.13177 0.00000 0.00000 0.00000 -8.26354 0.00000 0.00000 -8.26354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.03858 *10**21 V / m**2 V20 TOT/SRF= 0.89944 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51929 0.00000 0.00000 -0.51929 0.00000 0.00000 0.00000 -0.51929 0.00000 0.00000 -0.51929 0.00000 0.00000 0.00000 1.03858 0.00000 0.00000 1.03858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.37659 *10**21 V / m**2 V20 TOT/SRF= -0.32614 -0.00708 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18830 0.00000 0.00000 0.18830 0.00000 0.00000 0.00000 0.18830 0.00000 0.00000 0.18830 0.00000 0.00000 0.00000 -0.37659 0.00000 0.00000 -0.37659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.182 0.000 0.000 579.182 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118186E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118186E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049702E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847941E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847941E-03 :DEN : DENSITY INTEGRALS = -12241.302549 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07968 -1.07968 :VZERO:v0,v0c,v0x -1.51969 -0.77965 -0.74004 v5,v5c,v5x -1.51969 -0.77965 -0.74004 :VZERY:v0,v0c,v0x -1.84203 -1.07968 -0.76235 v5,v5c,v5x -1.84203 -1.07968 -0.76235 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850684 -3.3850684 -3.3800664 -3.3800664 -3.3769039 :EIG00006: -3.3758223 -2.0031966 -2.0031634 -2.0031634 -2.0031534 :EIG00011: -2.0031534 -2.0031339 -2.0023017 -2.0022187 -2.0021748 :EIG00016: -2.0020713 -1.4608101 -0.4017585 -0.3577546 -0.3577546 :EIG00021: -0.3150708 -0.1766308 0.1965130 0.2980445 0.3114598 :EIG00026: 0.3114598 0.3516250 0.3779885 0.3779885 0.4540196 :EIG00031: 0.4578996 0.4967921 0.5172996 0.5172996 0.5407245 :EIG00036: 0.6199916 0.7191358 0.7256809 0.7256809 0.7897459 :EIG00041: 0.8522428 0.8795168 0.9020812 0.9596223 0.9596223 :EIG00046: 0.9784276 1.1287788 1.1331949 1.1331949 1.1676898 :EIG00051: 1.1895595 1.1952325 1.1960118 1.1960118 1.2329285 :EIG00056: 1.2329285 1.2871247 1.4078450 1.4078450 1.4771213 :EIG00061: 1.5350577 1.5642455 1.5782692 1.5904405 1.5904405 :EIG00066: 1.6492709 1.8968797 1.9006650 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303204 0.344882 2.00000000 :BAN00027: 27 0.318529 0.361713 2.00000000 :BAN00028: 28 0.334839 0.394036 2.00000000 :BAN00029: 29 0.367690 0.419908 2.00000000 :BAN00030: 30 0.402332 0.457133 2.00000000 :BAN00031: 31 0.411646 0.496886 2.00000000 :BAN00032: 32 0.425691 0.502777 2.00000000 :BAN00033: 33 0.449498 0.531278 1.94078050 :BAN00034: 34 0.462052 0.532027 1.86461294 :BAN00035: 35 0.478941 0.605930 0.12703652 :BAN00036: 36 0.485913 0.632917 0.06757004 :BAN00037: 37 0.561020 0.719136 0.00000000 :BAN00038: 38 0.568369 0.725681 0.00000000 :BAN00039: 39 0.688518 0.842930 0.00000000 :BAN00040: 40 0.754855 0.907353 0.00000000 :BAN00041: 41 0.839322 0.960801 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00811 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072158 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3109 0.1988 0.3778 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222593 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1765 0.0268 2.1247 4.3083 0.0000 1.2786 1.2624 1.1813 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3412 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3150 6.1002 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.052049 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803424 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1841 1.590210.0167 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5725 0.3160 0.0571 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.307346 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432506380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632719414 = 26.1924352669 sum_i Sigma_oo(i)*n(i)/2= 82.0354867637 *n/2= 82.0379406732 :EORB -0.701863419576 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325876456 Ry :2S 001: 2S -431.308669980 Ry :2PP001: 2P* -406.201302901 Ry :2P 001: 2P -378.143382572 Ry :3S 001: 3S -90.233070991 Ry :3PP001: 3P* -79.700216622 Ry :3P 001: 3P -74.276789074 Ry :3DD001: 3D* -55.807391885 Ry :3D 001: 3D -54.651384903 Ry :4S 001: 4S -16.878366672 Ry :4PP001: 4P* -13.050276032 Ry :4P 001: 4P -11.920121735 Ry :4DD001: 4D* -5.670385211 Ry :4D 001: 4D -5.478319189 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280696758 Ry :2S 002: 2S -59.205428413 Ry :2PP002: 2P* -50.907582926 Ry :2P 002: 2P -49.990165129 Ry :3S 002: 3S -5.874252046 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.080 0.000 0.000 -456.080 :1S 003: 1S -860.107013551 Ry :2S 003: 2S -108.239683715 Ry :2PP003: 2P* -96.596211907 Ry :2P 003: 2P -93.908930444 Ry :3S 003: 3S -12.996874693 Ry :3PP003: 3P* -9.085846440 Ry :3P 003: 3P -8.716805289 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.900868 0.000000 485343.547584 485746.448452 :RTO002: 2 6.071169 0.000000 15302.945578 15309.016747 :RTO003: 3 40.989867 0.000000 36570.167217 36611.157084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352807 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556499 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697726 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0343972 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028915 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000358 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008893 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002689 :DIS : CHARGE DISTANCE ( 0.0008893 for atom 2 spin 1) 0.0004704 :BIG check (qbig,qrms,qtot) 0.296D-03 0.416D-03 0.470D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66682 DISTAN 0.0001344 :CHARG: CLM CHARGE TOTAL 6.83091 DISTAN 0.0002650 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 1.3320 Expected 0.0878 Next 0.0721 All 1.3083 :INFO : Bounds 0.312D-01 0.200D+00 0.139D+01 0.312D-01 :DIRM : MEMORY 8/8 RESCALE 3.968 RED 1.332 PRED 0.088 NEXT 0.072 :INFO : DMIXM and Projections 0.312D-01 0.721D-01 :DIRP : |BROYD|= 0.885D-04 |PRATT|= 0.874D-04 ANGLE= 124.2 DEGREES :DIRB : |BROYD|= 0.248D-03 |PRATT|= 0.387D-03 ANGLE= 125.5 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2556348 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697687 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344003 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984553 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.102 0.000 0.000 123.102 partial forces TOTAL FORCE 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 0.000 123.102 partial forces TOTAL FORCE WITH 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 123.102000000 partial forces ------- Ba122.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 = 0.17810E+00 :EFG001: EFG = -8.26260 *10**21 V / m**2 V20 TOT/SRF= -7.15562 -0.04174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13130 0.00000 0.00000 4.13130 0.00000 0.00000 0.00000 4.13130 0.00000 0.00000 4.13130 0.00000 0.00000 0.00000 -8.26260 0.00000 0.00000 -8.26260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51032E+00 :EFG002: EFG = 1.03710 *10**21 V / m**2 V20 TOT/SRF= 0.89816 -0.03000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51855 0.00000 0.00000 -0.51855 0.00000 0.00000 0.00000 -0.51855 0.00000 0.00000 -0.51855 0.00000 0.00000 0.00000 1.03710 0.00000 0.00000 1.03710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29703E+00 :EFG003: EFG = -0.37689 *10**21 V / m**2 V20 TOT/SRF= -0.32640 -0.00708 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18845 0.00000 0.00000 0.18845 0.00000 0.00000 0.00000 0.18845 0.00000 0.00000 0.18845 0.00000 0.00000 0.00000 -0.37689 0.00000 0.00000 -0.37689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 579.242 0.000 0.000 579.242 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117961E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049711E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049711E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847851E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3847851E-03 :DEN : DENSITY INTEGRALS = -12241.302300 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77965 -0.77965 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07968 -1.07968 :VZERO:v0,v0c,v0x -1.51969 -0.77965 -0.74004 v5,v5c,v5x -1.51969 -0.77965 -0.74004 :VZERY:v0,v0c,v0x -1.84203 -1.07968 -0.76235 v5,v5c,v5x -1.84203 -1.07968 -0.76235 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850683 -3.3850683 -3.3800663 -3.3800663 -3.3769038 :EIG00006: -3.3758222 -2.0031952 -2.0031620 -2.0031620 -2.0031520 :EIG00011: -2.0031520 -2.0031326 -2.0023003 -2.0022172 -2.0021734 :EIG00016: -2.0020698 -1.4608146 -0.4017618 -0.3577587 -0.3577587 :EIG00021: -0.3150703 -0.1766308 0.1965130 0.2980446 0.3114601 :EIG00026: 0.3114601 0.3516257 0.3779888 0.3779888 0.4540191 :EIG00031: 0.4578993 0.4967921 0.5172997 0.5172997 0.5407250 :EIG00036: 0.6199882 0.7191358 0.7256809 0.7256809 0.7897449 :EIG00041: 0.8522406 0.8795159 0.9020806 0.9596205 0.9596205 :EIG00046: 0.9784248 1.1287775 1.1331909 1.1331909 1.1676853 :EIG00051: 1.1895557 1.1952281 1.1960078 1.1960078 1.2329282 :EIG00056: 1.2329282 1.2871236 1.4078428 1.4078428 1.4771203 :EIG00061: 1.5350555 1.5642442 1.5782693 1.5904380 1.5904380 :EIG00066: 1.6492677 1.8968786 1.9006644 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303204 0.344882 2.00000000 :BAN00027: 27 0.318530 0.361713 2.00000000 :BAN00028: 28 0.334839 0.394036 2.00000000 :BAN00029: 29 0.367690 0.419908 2.00000000 :BAN00030: 30 0.402332 0.457133 2.00000000 :BAN00031: 31 0.411646 0.496886 2.00000000 :BAN00032: 32 0.425691 0.502776 2.00000000 :BAN00033: 33 0.449498 0.531279 1.94077898 :BAN00034: 34 0.462052 0.532027 1.86461224 :BAN00035: 35 0.478941 0.605929 0.12703789 :BAN00036: 36 0.485913 0.632917 0.06757089 :BAN00037: 37 0.561020 0.719136 0.00000000 :BAN00038: 38 0.568370 0.725681 0.00000000 :BAN00039: 39 0.688515 0.842929 0.00000000 :BAN00040: 40 0.754853 0.907350 0.00000000 :BAN00041: 41 0.839319 0.960800 0.00000000 Energy to separate low and high energystates: 0.12959 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00811 :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 = 0.60071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2041 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0256 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3055 0.1874 0.3109 0.1988 0.3778 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.222479 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1765 0.0268 2.1247 4.3083 0.0000 1.2786 1.2624 1.1813 2.4542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0893 -0.2718 6.0636 -3.3412 0.0764 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3036 0.2816 0.3694 0.3150 6.1002 0.4391 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.052160 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803420 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590210.0167 0.0102 0.5303 1.0599 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3127 1.5725 0.3160 0.0571 0.4207 0.0098 0.4400 :VZZ003: EFG INSIDE SPHERE 3 = -0.307304 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.432504012 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632719414 = 26.1924352669 sum_i Sigma_oo(i)*n(i)/2= 82.0354867637 *n/2= 82.0379406732 :EORB -0.701863419576 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325882194 Ry :2S 001: 2S -431.308675953 Ry :2PP001: 2P* -406.201308828 Ry :2P 001: 2P -378.143388515 Ry :3S 001: 3S -90.233077248 Ry :3PP001: 3P* -79.700222868 Ry :3P 001: 3P -74.276795325 Ry :3DD001: 3D* -55.807398114 Ry :3D 001: 3D -54.651391135 Ry :4S 001: 4S -16.878372664 Ry :4PP001: 4P* -13.050281991 Ry :4P 001: 4P -11.920127658 Ry :4DD001: 4D* -5.670391030 Ry :4D 001: 4D -5.478324995 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280696978 Ry :2S 002: 2S -59.205428792 Ry :2PP002: 2P* -50.907583297 Ry :2P 002: 2P -49.990165500 Ry :3S 002: 3S -5.874251987 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 456.129 0.000 0.000 -456.129 :1S 003: 1S -860.107013005 Ry :2S 003: 2S -108.239683104 Ry :2PP003: 2P* -96.596211328 Ry :2P 003: 2P -93.908929860 Ry :3S 003: 3S -12.996873251 Ry :3PP003: 3P* -9.085844996 Ry :3P 003: 3P -8.716803830 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.901166 0.000000 485343.547595 485746.448762 :RTO002: 2 6.071162 0.000000 15302.945607 15309.016769 :RTO003: 3 40.989813 0.000000 36570.167136 36611.156948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2486252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697709 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0352739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8026120 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2556348 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0697687 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0344003 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8028979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008871 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002787 :DIS : CHARGE DISTANCE ( 0.0008871 for atom 2 spin 1) 0.0004736 :BIG check (qbig,qrms,qtot) 0.296D-03 0.416D-03 0.474D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66690 DISTAN 0.0001369 :CHARG: CLM CHARGE TOTAL 6.83090 DISTAN 0.0002676 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 1.0140 Expected 0.0721 Next 0.2107 All 1.0101 :INFO : Bounds 0.309D-01 0.200D+00 0.475D+00 0.309D-01 :DIRM : MEMORY 8/8 RESCALE 4.266 RED 1.014 PRED 0.072 NEXT 0.211 :INFO : DMIXM and Projections 0.309D-01 0.211D+00 :DIRP : |BROYD|= 0.315D-02 |PRATT|= 0.948D-04 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.862D-02 |PRATT|= 0.389D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345150 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030186 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984551 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 123.113 0.000 0.000 123.113 partial forces TOTAL FORCE 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 0.000 123.113 partial forces TOTAL FORCE WITH 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 123.113000000 partial forces ------- Ba122.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 = 0.17812E+00 :EFG001: EFG = -8.25331 *10**21 V / m**2 V20 TOT/SRF= -7.14757 -0.04168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12665 0.00000 0.00000 4.12665 0.00000 0.00000 0.00000 4.12665 0.00000 0.00000 4.12665 0.00000 0.00000 0.00000 -8.25331 0.00000 0.00000 -8.25331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.51024E+00 :EFG002: EFG = 1.00924 *10**21 V / m**2 V20 TOT/SRF= 0.87403 -0.03019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50462 0.00000 0.00000 -0.50462 0.00000 0.00000 0.00000 -0.50462 0.00000 0.00000 -0.50462 0.00000 0.00000 0.00000 1.00924 0.00000 0.00000 1.00924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.29699E+00 :EFG003: EFG = -0.30411 *10**21 V / m**2 V20 TOT/SRF= -0.26337 -0.00688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15205 0.00000 0.00000 0.15205 0.00000 0.00000 0.00000 0.15205 0.00000 0.00000 0.15205 0.00000 0.00000 0.00000 -0.30411 0.00000 0.00000 -0.30411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 574.417 0.000 0.000 574.417 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3104389E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3104389E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045247E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859297E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3859297E-03 :DEN : DENSITY INTEGRALS = -12241.307135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77961 -0.77961 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07953 -1.07953 :VZERO:v0,v0c,v0x -1.51968 -0.77961 -0.74008 v5,v5c,v5x -1.51968 -0.77961 -0.74008 :VZERY:v0,v0c,v0x -1.84196 -1.07953 -0.76243 v5,v5c,v5x -1.84196 -1.07953 -0.76243 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 689LOs: 62 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850095 -3.3850095 -3.3800069 -3.3800069 -3.3767442 :EIG00006: -3.3756624 -2.0031745 -2.0031649 -2.0031649 -2.0031548 :EIG00011: -2.0031548 -2.0031119 -2.0022817 -2.0022271 -2.0021547 :EIG00016: -2.0020797 -1.4608011 -0.4017613 -0.3577412 -0.3577412 :EIG00021: -0.3150947 -0.1766450 0.1964748 0.2980326 0.3114997 :EIG00026: 0.3114997 0.3516243 0.3780012 0.3780012 0.4540828 :EIG00031: 0.4579992 0.4968298 0.5173475 0.5173475 0.5407441 :EIG00036: 0.6199713 0.7191034 0.7257030 0.7257030 0.7897192 :EIG00041: 0.8522279 0.8795332 0.9020836 0.9596119 0.9596119 :EIG00046: 0.9784315 1.1287821 1.1331891 1.1331891 1.1676854 :EIG00051: 1.1895588 1.1952196 1.1960072 1.1960072 1.2329011 :EIG00056: 1.2329011 1.2870676 1.4078208 1.4078208 1.4771136 :EIG00061: 1.5350349 1.5642196 1.5782518 1.5904151 1.5904151 :EIG00066: 1.6492549 1.8968510 1.9006217 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.303241 0.344868 2.00000000 :BAN00027: 27 0.318555 0.361717 2.00000000 :BAN00028: 28 0.334858 0.394068 2.00000000 :BAN00029: 29 0.367703 0.419936 2.00000000 :BAN00030: 30 0.402353 0.457229 2.00000000 :BAN00031: 31 0.411679 0.496924 2.00000000 :BAN00032: 32 0.425723 0.502749 2.00000000 :BAN00033: 33 0.449558 0.531319 1.94074149 :BAN00034: 34 0.462130 0.532068 1.86450281 :BAN00035: 35 0.479029 0.605939 0.12704631 :BAN00036: 36 0.485963 0.632932 0.06770939 :BAN00037: 37 0.561074 0.719103 0.00000000 :BAN00038: 38 0.568416 0.725703 0.00000000 :BAN00039: 39 0.688497 0.842932 0.00000000 :BAN00040: 40 0.754833 0.907330 0.00000000 :BAN00041: 41 0.839301 0.960781 0.00000000 Energy to separate low and high energystates: 0.12957 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.00815 :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 = 0.60076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.072237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8866 4.9557 0.2042 0.0248 1.6594 3.2963 0.0000 0.0389 0.0460 0.0257 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8528 -1.4529 4.7683 -0.3751 0.0053 -0.2482 0.0009 -0.2488 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0338 0.3056 0.1874 0.3109 0.1989 0.3778 0.0239 0.4475 :VZZ001: EFG INSIDE SPHERE 1 = -8.220831 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3929 6.4330 6.1757 0.0268 2.1247 4.3084 0.0000 1.2782 1.2626 1.1815 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: 0.0893 -0.2718 6.0636 -3.3411 0.0763 -0.2543 0.0063 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3037 0.2816 0.3694 0.3150 6.0994 0.4392 0.0205 0.3561 :VZZ002: EFG INSIDE SPHERE 2 = 1.085080 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.803594 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1840 1.590410.0168 0.0102 0.5304 1.0600 0.0000 2.0041 2.0046 2.0036 4.0045 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1058 -0.2322 0.0177 -0.3574 9.9596 -2.0027 0.0004 -1.5168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0782 0.3126 1.5727 0.3160 0.0572 0.4208 0.0098 0.4401 :VZZ003: EFG INSIDE SPHERE 3 = -0.312154 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -77.430705712 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632719414 = 26.1924352669 sum_i Sigma_oo(i)*n(i)/2= 82.0354867637 *n/2= 82.0379406732 :EORB -0.701863419576 ------- Ba122.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325886487 Ry :2S 001: 2S -431.308684435 Ry :2PP001: 2P* -406.201316208 Ry :2P 001: 2P -378.143396257 Ry :3S 001: 3S -90.233094074 Ry :3PP001: 3P* -79.700239379 Ry :3P 001: 3P -74.276812015 Ry :3DD001: 3D* -55.807413967 Ry :3D 001: 3D -54.651407090 Ry :4S 001: 4S -16.878382796 Ry :4PP001: 4P* -13.050291272 Ry :4P 001: 4P -11.920136042 Ry :4DD001: 4D* -5.670396925 Ry :4D 001: 4D -5.478330568 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.280569640 Ry :2S 002: 2S -59.205270873 Ry :2PP002: 2P* -50.907427654 Ry :2P 002: 2P -49.990009682 Ry :3S 002: 3S -5.874151924 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 452.553 0.000 0.000 -452.553 :1S 003: 1S -860.106997424 Ry :2S 003: 2S -108.239675133 Ry :2PP003: 2P* -96.596202561 Ry :2P 003: 2P -93.908921196 Ry :3S 003: 3S -12.996865937 Ry :3PP003: 3P* -9.085837993 Ry :3P 003: 3P -8.716796926 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.903282 0.000000 485343.547937 485746.451218 :RTO002: 2 6.071349 0.000000 15302.944296 15309.015645 :RTO003: 3 40.989599 0.000000 36570.165561 36611.155160 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2496124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698422 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8027857 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2551019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8030186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002133 :DIS : CHARGE DISTANCE ( 0.0002133 for atom 3 spin 1) 0.0001249 :BIG check (qbig,qrms,qtot) 0.711D-04 0.102D-03 0.125D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 15.66712 DISTAN 0.0000538 :CHARG: CLM CHARGE TOTAL 6.83093 DISTAN 0.0000470 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 0.3042 Expected 0.2107 Next 0.9740 All 0.1928 :INFO : Bounds 0.618D-01 0.200D+00 0.103D+00 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 3.960 RED 0.304 PRED 0.211 NEXT 0.974 :INFO : DMIXM and Projections 0.618D-01 0.974D+00 :DIRP : |BROYD|= 0.210D-03 |PRATT|= 0.691D-04 ANGLE= 33.4 DEGREES :DIRB : |BROYD|= 0.373D-03 |PRATT|= 0.149D-03 ANGLE= 52.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2551645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0698321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0345137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8029880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.984359 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 121.864 0.000 0.000 121.864 partial forces TOTAL FORCE 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 0.000 121.864 partial forces TOTAL FORCE WITH 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 121.864000000 partial forces